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Compound Detail

CHEMBL518

CHLORPHENACYL
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O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518
Name CHLORPHENACYL
Phase Preclinical
Structure Type MOL
InChI Key RQAFMLCWWGDNLI-UHFFFAOYSA-N

Known Names

Phenylacetic acid mustard (0.25%)
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

276.2
MW (Da)
2.60
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15Cl2NO2
MW 276.16
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 19000.0 nM 4.72 Inhibitory concentration was evaluated against colorectal tumar cell line LoVo 8676345

Literature References

PubMed DOI Target Context # Activities
18353651 10.1016/j.bmc.2008.03.015 P388 3
18353651 10.1016/j.bmc.2008.03.015 L1210 3
18353651 10.1016/j.bmc.2008.03.015 Mus musculus 2
619146 10.1021/jm00199a004 P388 2
8676345 10.1021/jm950671l LoVo 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1
619146 10.1021/jm00199a004 L1210 1
619146 10.1021/jm00199a004 No relevant target 1

Data from ChEMBL 36 via Core Engine