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Compound Detail

CHEMBL5289030

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COC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289030
Phase Preclinical
Structure Type MOL
InChI Key IDWVJUDMICOXRA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.92
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O4
MW 388.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 9.47 9.47 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 0.34 nM 9.47 Inhibition of ROCK2 (unknown origin) 34388381

Literature References

PubMed DOI Target Context # Activities
34388381 10.1016/j.ejmech.2021.113742 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine