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Compound Detail

CHEMBL3426624

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COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426624
Phase Preclinical
Structure Type MOL
InChI Key MXWDBTLNBKIMEX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
13
PK Parameters
15
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
4.64
ALogP
6
HBA
3
HBD
123.4
PSA (Ų)
0.32
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 C28H23FN4O4
MW 498.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.02

Activity Summary

EC50 1 meas. best 8.52
IC50 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.52 8.52 3.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.39 8.39 4.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUClast 5090.0 nM/min Oryctolagus cuniculus
AUClast 21500.0 nM/min Oryctolagus cuniculus
Cmax 803.0 nM Oryctolagus cuniculus
Cmax 176.0 nM Oryctolagus cuniculus
Cmax 57.0 nM Oryctolagus cuniculus
Cmax 8.0 nM Oryctolagus cuniculus
Cmax 255.0 nM Oryctolagus cuniculus
Cmax 35.0 nM Oryctolagus cuniculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Oryctolagus cuniculus
T1/2 0.2 hr Homo sapiens
T1/2 0.2 hr Oryctolagus cuniculus
T1/2 0.3667 hr Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.0 nM 8.52 Inhibition of ROCK-catalysed MLC Thr18/Ser19 phosphorylation in rat A7r5 cells a... 25898023
Rho-associated protein kinase 2 IC50 = 4.1 nM 8.39 Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte... 25898023

Literature References

PubMed DOI Target Context # Activities
25898023 10.1021/acs.jmedchem.5b00308 Oryctolagus cuniculus 9
25898023 10.1021/acs.jmedchem.5b00308 ADMET 4
25898023 10.1021/acs.jmedchem.5b00308 Hepatocyte 4
25898023 10.1021/acs.jmedchem.5b00308 Unchecked 3
25898023 10.1021/acs.jmedchem.5b00308 Rho-associated protein kinase 2 2
25898023 10.1021/acs.jmedchem.5b00308 Plasma 2
25898023 10.1021/acs.jmedchem.5b00308 Protein kinase C eta type 2
25898023 10.1021/acs.jmedchem.5b00308 Serine/threonine-protein kinase N2 2
25898023 10.1021/acs.jmedchem.5b00308 Rho-associated protein kinase 1 1
25898023 10.1021/acs.jmedchem.5b00308 No relevant target 1
25898023 10.1021/acs.jmedchem.5b00308 Protein kinase C epsilon type 1
25898023 10.1021/acs.jmedchem.5b00308 Protein kinase C delta type 1
25898023 10.1021/acs.jmedchem.5b00308 Ribosomal protein S6 kinase alpha-5 1
25898023 10.1021/acs.jmedchem.5b00308 Serine/threonine-protein kinase N1 1
25898023 10.1021/acs.jmedchem.5b00308 cAMP-dependent protein kinase catalytic subunit PRKX 1

Data from ChEMBL 36 via Core Engine