Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3355507

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355507
Phase Preclinical
Structure Type MOL
InChI Key HSFGCMJKYHQRQQ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.15
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.65
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 C22H22N2O3S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

IC50 5 meas. best 8.52
Kd 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 2
CHEMBL5932
 IC50 8.52 8.2033 3.0 3
LIM domain kinase 1
CHEMBL3836
 Kd 7.28 7.28 53.0 1
LIM domain kinase 1
CHEMBL3836
 IC50 7.25 7.01 56.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 2 IC50 = 3.0 nM 8.52 Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorpo... 25589930
LIM domain kinase 2 IC50 = 6.457 nM 8.19 Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue... 36205722
LIM domain kinase 2 IC50 = 12.59 nM 7.9 Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated... 36205722
LIM domain kinase 1 Kd = 53.0 nM 7.28 Binding affinity to recombinant LIMK1 (330 to 637 residues) (unknown origin) exp... 36136092
LIM domain kinase 1 IC50 = 56.23 nM 7.25 Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue... 36205722
LIM domain kinase 1 IC50 = 169.82 nM 6.77 Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated... 36205722

Literature References

PubMed DOI Target Context # Activities
36136092 10.1021/acs.jmedchem.2c01106 LIM domain kinase 1 2
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1 2
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 2 2
25589930 10.1021/ml500242y LIM domain kinase 2 1
36136092 10.1021/acs.jmedchem.2c01106 LIM domain kinase 2 1

Data from ChEMBL 36 via Core Engine