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Compound Detail

CHEMBL4562176

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CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562176
Phase Preclinical
Structure Type MOL
InChI Key DIHCERZCYXOPIO-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.11
ALogP
6
HBA
2
HBD
88.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO5S
MW 385.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

EC50 2 meas. best 4.14
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 EC50 4.14 4.14 71700.0 1
NCI-H2171
CHEMBL2366213
 EC50 4.13 4.13 73400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S EC50 = 71700.0 nM 4.14 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -
NCI-H2171 EC50 = 73400.0 nM 4.13 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -

Data from ChEMBL 36 via Core Engine