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Compound Detail

CHEMBL3182065

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O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3182065
Phase Preclinical
Structure Type MOL
InChI Key YBGGBHCJSAEIAS-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
5.59
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.58
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 C17H12Cl2F2N4OS
MW 429.28
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.94

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 1
CHEMBL3836
 IC50 8.3 7.688 5.0 5
LIM domain kinase 2
CHEMBL5932
 IC50 8.22 7.662 6.0 5
LIM domain kinase 1/2
CHEMBL3885599
 IC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 1 IC50 = 5.0 nM 8.3 Inhibition of human LIMK1 (321 to 647 residues) expressed in Sf9 cells using dex... 29908439
LIM domain kinase 1 IC50 = 5.0 nM 8.3 Inhibition of GST-fused human LIMK1 (321 to 647 residues) expressed in Sf9 cells... 38669909
LIM domain kinase 2 IC50 = 6.0 nM 8.22 Inhibition of human LIMK1 (312 to 638 residues) expressed in Sf9 cells using dex... 29908439
LIM domain kinase 2 IC50 = 6.0 nM 8.22 Inhibition of GST-fused human LIMK2 (312 to 638 residues) expressed in Sf9 cells... 38669909
LIM domain kinase 2 IC50 = 16.22 nM 7.79 Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 1 IC50 = 17.78 nM 7.75 Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated... 36205722
LIM domain kinase 2 IC50 = 30.2 nM 7.52 Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated... 36205722
LIM domain kinase 1/2 IC50 = 39.81 nM 7.4 Inhibition of LIMK1/LIMK2 in human SH-SY5Y cells assessed as effect on phospho c... 36205722
LIM domain kinase 1 IC50 = 81.28 nM 7.09 Inhibition of recombinant LIMK1(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 1 IC50 = 100.0 nM 7.0 Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue... 36205722
LIM domain kinase 2 IC50 = 275.42 nM 6.56 Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue... 36205722

Literature References

PubMed DOI Target Context # Activities
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 2 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1/2 1
29908439 10.1016/j.ejmech.2018.06.016 LIM domain kinase 1 1
29908439 10.1016/j.ejmech.2018.06.016 LIM domain kinase 2 1
38669909 10.1016/j.ejmech.2024.116391 LIM domain kinase 1 1
38669909 10.1016/j.ejmech.2024.116391 LIM domain kinase 2 1

Data from ChEMBL 36 via Core Engine