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Compound Detail

CHEMBL4577370

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O=C(O)c1ccccc1C(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577370
Phase Preclinical
Structure Type MOL
InChI Key PLOUDMZGNRUCIY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

476.0
MW (Da)
4.86
ALogP
5
HBA
2
HBD
100.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClNO5S2
MW 475.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.67

Activity Summary

IC50 1 meas.
Kd 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Kd 5.34 5.34 4580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase Kd = 4580.0 nM 5.34 Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay -

Data from ChEMBL 36 via Core Engine