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Compound Detail

CHEMBL12842

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CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12842
Phase Preclinical
Structure Type MOL
InChI Key QVWYCTGTGHDWFQ-AWEZNQCLSA-N
1
Targets
6
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
0.76
ALogP
7
HBA
3
HBD
150.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23ClN2O8S
MW 450.90
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.41

Activity Summary

IC50 6 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WiDr
CHEMBL614647
 IC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.9833 hr -
T1/2 0.7667 hr -
T1/2 16.4 hr -
T1/2 0.9833 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WiDr IC50 = 100000.0 nM 4.0 Compound was tested for cytotoxicity in WiDr cells engineered for stable express... 12699387

Literature References

PubMed DOI Target Context # Activities
8057284 10.1021/jm00041a015 ADMET 4
16078849 10.1021/jm0502182 NON-PROTEIN TARGET 3
12699387 10.1021/jm020462i ADMET 2
12699387 10.1021/jm020462i WiDr 2
8676345 10.1021/jm950671l Unchecked 2
8057284 10.1021/jm00041a015 LS174T 2
16078849 10.1021/jm0502182 Unchecked 2
16078849 10.1021/jm0502182 Carboxypeptidase G2 2
8676345 10.1021/jm950671l ADMET 1
8676345 10.1021/jm950671l LoVo 1
16078849 10.1021/jm0502182 ADMET 1

Data from ChEMBL 36 via Core Engine