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Compound Detail

CHEMBL570116

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Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570116
Phase Preclinical
Structure Type MOL
InChI Key MVPARBNSRQJBEM-HNNXBMFYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.07
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N7O3
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 12 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 2
CHEMBL5932
 IC50 8.92 8.574 1.2 5
LIM domain kinase 1
CHEMBL3836
 IC50 8.7 8.2875 2.0 4
LIM domain kinase 1/2
CHEMBL3885599
 IC50 8.52 8.52 3.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.31 6.31 490.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 2 IC50 = 1.2 nM 8.92 Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by sci... 19831390
LIM domain kinase 2 IC50 = 1.2 nM 8.92 Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP ... 25589936
LIM domain kinase 2 IC50 = 1.82 nM 8.74 Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated... 36205722
LIM domain kinase 1 IC50 = 1.995 nM 8.7 Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated... 36205722
LIM domain kinase 2 IC50 = 2.455 nM 8.61 Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 1/2 IC50 = 3.02 nM 8.52 Inhibition of LIMK1/LIMK2 in human SH-SY5Y cells assessed as effect on phospho c... 36205722
LIM domain kinase 1 IC50 = 3.2 nM 8.49 Inhibition of LIMK1 19831390
LIM domain kinase 1 IC50 = 5.248 nM 8.28 Inhibition of recombinant LIMK1(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 1 IC50 = 20.89 nM 7.68 Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue... 36205722
LIM domain kinase 2 IC50 = 20.89 nM 7.68 Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue... 36205722
Rho-associated protein kinase 1 IC50 = 490.0 nM 6.31 Inhibition of human ROCK1 expressed in baculovirus system 19831390
Rho-associated protein kinase 2 IC50 = 1100.0 nM 5.96 Inhibition of human ROCK2 19831390

Literature References

PubMed DOI Target Context # Activities
25589936 10.1021/ml500367g No relevant target 11
19831390 10.1021/jm901226j Unchecked 4
19831390 10.1021/jm901226j Mus musculus 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 2 3
19831390 10.1021/jm901226j LIM domain kinase 2 1
19831390 10.1021/jm901226j LIM domain kinase 1 1
19831390 10.1021/jm901226j Rho-associated protein kinase 1 1
19831390 10.1021/jm901226j Rho-associated protein kinase 2 1
25589936 10.1021/ml500367g LIM domain kinase 2 1
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1/2 1
29908439 10.1016/j.ejmech.2018.06.016 Mus musculus 1

Data from ChEMBL 36 via Core Engine