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Compound Detail

CHEMBL148563

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CCC(C)c1ccc(NC(=O)N[C@@H](C)CCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148563
Phase Preclinical
Structure Type MOL
InChI Key XJXPTMOBCJYORV-DTIOYNMSSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

268.8
MW (Da)
3.95
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.78
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 C14H21ClN2O
MW 268.79
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.37

Activity Summary

IC50 6 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.75 4.75 18000.0 1
B16
CHEMBL381
 IC50 4.48 4.48 33000.0 1
K562
CHEMBL385
 IC50 4.47 4.47 34000.0 1
T-24
CHEMBL614774
 IC50 4.46 4.46 35000.0 1
HT-29
CHEMBL384
 IC50 4.41 4.41 39000.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 18000.0 nM 4.75 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
B16 IC50 = 33000.0 nM 4.48 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
K562 IC50 = 34000.0 nM 4.47 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
T-24 IC50 = 35000.0 nM 4.46 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955
HT-29 IC50 = 39000.0 nM 4.41 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
MCF7 IC50 = 63000.0 nM 4.2 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 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