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Compound Detail

CHEMBL3623443

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COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623443
Phase Preclinical
Structure Type MOL
InChI Key UIQNMIISGRIHIY-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
5.49
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F3N3O2S
MW 421.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 1
CHEMBL3836
 IC50 8.1 6.9 8.0 2
LIM domain kinase 2
CHEMBL5932
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 1 IC50 = 8.0 nM 8.1 Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expresse... 26356364
LIM domain kinase 2 IC50 = 48.0 nM 7.32 Inhibition of human N-terminal GST-tagged LIMK2 26356364
LIM domain kinase 1 IC50 = 2000.0 nM 5.7 Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phos... 26356364

Literature References

PubMed DOI Target Context # Activities
26356364 10.1021/acs.jmedchem.5b01242 LIM domain kinase 1 3
26356364 10.1021/acs.jmedchem.5b01242 MDA-MB-231 3
26356364 10.1021/acs.jmedchem.5b01242 LIM domain kinase 2 2
26356364 10.1021/acs.jmedchem.5b01242 Serine/threonine-protein kinase 16 1
26356364 10.1021/acs.jmedchem.5b01242 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 1
26356364 10.1021/acs.jmedchem.5b01242 Cyclin-dependent kinase 18 1
26356364 10.1021/acs.jmedchem.5b01242 Serine/threonine-protein kinase PAK 3 1
26356364 10.1021/acs.jmedchem.5b01242 Serine/threonine-protein kinase MAK 1
26356364 10.1021/acs.jmedchem.5b01242 Mitogen-activated protein kinase 15 1
26356364 10.1021/acs.jmedchem.5b01242 Discoidin domain-containing receptor 2 1
26356364 10.1021/acs.jmedchem.5b01242 Cyclin-dependent kinase-like 2 1
26356364 10.1021/acs.jmedchem.5b01242 Cyclin-dependent kinase 7 1
26356364 10.1021/acs.jmedchem.5b01242 Cyclin-dependent kinase 2 1
26356364 10.1021/acs.jmedchem.5b01242 Kappa-casein 1
26356364 10.1021/acs.jmedchem.5b01242 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
26356364 10.1021/acs.jmedchem.5b01242 5'-AMP-activated protein kinase catalytic subunit alpha-1 1
26356364 10.1021/acs.jmedchem.5b01242 Plasma 1
26356364 10.1021/acs.jmedchem.5b01242 Liver microsome 1
26356364 10.1021/acs.jmedchem.5b01242 ADMET 1

Data from ChEMBL 36 via Core Engine