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Compound Detail

CHEMBL146586

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C[C@@H](CCl)NC(=O)Nc1ccc2c(c1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146586
Phase Preclinical
Structure Type MOL
InChI Key HBBRUINQEITNOT-VIFPVBQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

252.7
MW (Da)
2.92
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.80
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 C13H17ClN2O
MW 252.74
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.39 4.39 41000.0 1
K562
CHEMBL385
 IC50 4.04 4.04 91000.0 1
T-24
CHEMBL614774
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 41000.0 nM 4.39 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
K562 IC50 = 91000.0 nM 4.04 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
T-24 IC50 = 92000.0 nM 4.04 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955

Literature References

PubMed DOI Target Context # Activities
14584955 10.1021/jm030908a B16 1
14584955 10.1021/jm030908a HT-29 1
14584955 10.1021/jm030908a K562 1
14584955 10.1021/jm030908a L1210 1
14584955 10.1021/jm030908a MCF7 1
14584955 10.1021/jm030908a T-24 1
18023585 10.1016/j.bmc.2007.11.004 HT-29 1

Data from ChEMBL 36 via Core Engine