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Compound Detail

CHEMBL5179261

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O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(CCc1ccccc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179261
Phase Preclinical
Structure Type MOL
InChI Key WAYUODJKGLZQFI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.37
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O3S
MW 470.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 2
CHEMBL5932
 IC50 7.04 7.04 92.0 1
LIM domain kinase 1
CHEMBL3836
 IC50 6.6 6.6 251.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 2 IC50 = 92.0 nM 7.04 Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origi... 36136092
LIM domain kinase 1 IC50 = 251.0 nM 6.6 Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origi... 36136092

Literature References

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

Data from ChEMBL 36 via Core Engine