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Compound Detail

CHEMBL4595425

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Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4595425
Phase Preclinical
Structure Type MOL
InChI Key PALTUSLCLFDFQQ-MGPUTAFESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.38
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N4O
MW 414.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.51 6.51 306.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.47 6.47 337.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 IC50 = 306.0 nM 6.51 Inhibition of ROCK1 (unknown origin) 37749892
Rho-associated protein kinase 2 IC50 = 337.0 nM 6.47 Inhibition of ROCK2 (unknown origin) 37749892

Literature References

PubMed DOI Target Context # Activities
37749892 10.1021/acs.jmedchem.3c00829 N2a 11
37749892 10.1021/acs.jmedchem.3c00829 cGMP-dependent protein kinase 1 2
37749892 10.1021/acs.jmedchem.3c00829 Rho-associated protein kinase 2 2
37749892 10.1021/acs.jmedchem.3c00829 Rho-associated protein kinase 1 1
37749892 10.1021/acs.jmedchem.3c00829 cAMP-dependent protein kinase catalytic subunit PRKX 1
37749892 10.1021/acs.jmedchem.3c00829 Protein kinase C theta type 1
37749892 10.1021/acs.jmedchem.3c00829 Ribosomal protein S6 kinase alpha-3 1
37749892 10.1021/acs.jmedchem.3c00829 Protein kinase C delta type 1
37749892 10.1021/acs.jmedchem.3c00829 Ribosomal protein S6 kinase alpha-6 1
37749892 10.1021/acs.jmedchem.3c00829 Serine/threonine-protein kinase Sgk2 1
37749892 10.1021/acs.jmedchem.3c00829 Protein kinase C eta type 1
37749892 10.1021/acs.jmedchem.3c00829 RAC-beta serine/threonine-protein kinase 1
37749892 10.1021/acs.jmedchem.3c00829 Ribosomal protein S6 kinase 1
37749892 10.1021/acs.jmedchem.3c00829 Ribosomal protein S6 kinase alpha-4 1
37749892 10.1021/acs.jmedchem.3c00829 Serine/threonine-protein kinase N2 1
37749892 10.1021/acs.jmedchem.3c00829 Serine/threonine-protein kinase N1 1
37749892 10.1021/acs.jmedchem.3c00829 RAC-gamma serine/threonine-protein kinase 1
37749892 10.1021/acs.jmedchem.3c00829 RAC-alpha serine/threonine-protein kinase 1
37749892 10.1021/acs.jmedchem.3c00829 cAMP-dependent protein kinase catalytic subunit beta 1
37749892 10.1021/acs.jmedchem.3c00829 cAMP-dependent protein kinase (PKA) 1

Data from ChEMBL 36 via Core Engine