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Compound Detail

CHEMBL288134

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O=S(=O)(CCCl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288134
Phase Preclinical
Structure Type MOL
InChI Key NUJGORANFDSMOL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

204.7
MW (Da)
1.70
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H9ClO2S
MW 204.68
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.47

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.65 5.65 2250.0 1
L1210
CHEMBL386
 IC50 5.64 5.64 2300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 96.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 In vitro inhibition of inducible vascular cell adhesion molecule-1 (VCAM-1) expr... 12639572
CCRF-CEM IC50 = 2250.0 nM 5.65 In vitro growth inhibition against CCRF-CEM human lymphoblast cells 2342050
L1210 IC50 = 2300.0 nM 5.64 In vitro growth inhibition against L1210 murine leukemia cells 2342050

Literature References

PubMed DOI Target Context # Activities
2342050 10.1021/jm00168a003 ADMET 2
12639572 10.1016/s0960-894x(02)01033-8 Unchecked 1
2342050 10.1021/jm00168a003 L1210 1
2342050 10.1021/jm00168a003 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine