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Compound Detail

CHEMBL430989

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CCOC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430989
Phase Preclinical
Structure Type MOL
InChI Key CPQMUZYQRVBFMW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
2.42
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14ClN3O5S
MW 383.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.37 5.37 4300.0 1
K562
CHEMBL385
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4300.0 nM 5.37 Cytotoxicity against CCRF-CEM lymphocytic leukemia cell line 10476861
K562 IC50 = 14000.0 nM 4.85 Cytotoxicity against K-562 myelocytic leukemia cell line 10476861

Literature References

PubMed DOI Target Context # Activities
10476861 10.1016/s0960-894x(99)00373-x CCRF-CEM 1
10476861 10.1016/s0960-894x(99)00373-x HT-29 1
10476861 10.1016/s0960-894x(99)00373-x Calu-1 1
10476861 10.1016/s0960-894x(99)00373-x MEL-AC cell line 1
10476861 10.1016/s0960-894x(99)00373-x K562 1

Data from ChEMBL 36 via Core Engine