Y-39983

Search structure
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3304VH0J6B

Structure
InChI Key JTVBXQAYBIJXRP-SNVBAGLBSA-N
Smile C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChI
InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N4O
Molecular Weight 280.33
AlogP 2.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 83.8
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Rho-associated protein kinase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase CRIK subfamily
- 150 33 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase GEK subfamily
- - 34 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
150 3.6-120 8 2.4 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - 23245 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - 3276 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - 34 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKN family
- - 253 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase MARK subfamily
- - 38457 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 71 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 572 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family CK1 protein kinase CK1-g
- - 782 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- 1800 766 - 25
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- - 1355 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 18 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - 1103 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - 2744 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 122 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 50536 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - 946 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 2030 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - 340 - -
Enzyme Transferase
- - - - 25
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -2.98-33.4
Unclassified protein
- - 106 - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 91412
ChEMBL CHEMBL571948
EPA CompTox DTXSID50173718
FDA SRS 3304VH0J6B
PubChem 9810884
SureChEMBL SCHEMBL226556
ZINC ZINC000013907839
CONTENTS