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Compound Detail

CHEMBL1474991

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Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1474991
Phase Preclinical
Structure Type MOL
InChI Key MRIOXODCCNRHAQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
1.94
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O4S
MW 421.56
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4370.0 nM 5.36 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine