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Compound Detail

CHEMBL474426

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CN(C)CCOc1cc(NC(=O)C2COc3ccccc3C2)ccc1-c1cn[nH]c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474426
Phase Preclinical
Structure Type MOL
InChI Key FVLLJKAXYYICBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.21
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O3
MW 406.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 640.0 nM 6.19 Inhibition of ROCK2 18990570

Literature References

PubMed DOI Target Context # Activities
18990570 10.1016/j.bmcl.2008.10.080 Rho-associated protein kinase 2 2
18990570 10.1016/j.bmcl.2008.10.080 Liver microsomes 1
18990570 10.1016/j.bmcl.2008.10.080 Unchecked 1

Data from ChEMBL 36 via Core Engine