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Compound Detail

CHEMBL4556647

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CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)cc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556647
Phase Preclinical
Structure Type MOL
InChI Key KWZYNWYAYOKFPJ-FOKLQQMPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

503.5
MW (Da)
2.38
ALogP
10
HBA
2
HBD
166.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O9S
MW 503.49
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

EC50 2 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 5.98 5.98 1040.0 1
MM1.S
CHEMBL4296471
 EC50 5.03 5.03 9250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 1040.0 nM 5.98 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 9250.0 nM 5.03 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine