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Compound Detail

CHEMBL356033

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CC(C)c1ccc(NC(=O)NCCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356033
Phase Preclinical
Structure Type MOL
InChI Key WCMNPZRWTSFQRQ-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

240.7
MW (Da)
3.17
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17ClN2O
MW 240.73
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.50

Activity Summary

IC50 13 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 IC50 5.92 5.81 1200.0 2
K562
CHEMBL385
 IC50 5.89 5.805 1300.0 2
P388
CHEMBL389
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.64 5.47 2300.0 2
MDA-MB-231
CHEMBL400
 IC50 5.6 5.6 2500.0 1
CHO
CHEMBL613853
 IC50 5.5 5.5 3200.0 1
T-24
CHEMBL614774
 IC50 5.44 5.44 3600.0 1
B16
CHEMBL381
 IC50 5.33 5.33 4700.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 1000.0 nM 6.0 Dose to inhibit cell growth determined against LoVo cell line of human adenocarc... 11262080
L1210 IC50 = 1200.0 nM 5.92 Dose required to inhibit cell growth was determined against L1210 cell line of m... 11262080
K562 IC50 = 1300.0 nM 5.89 Dose required to inhibit cell growth was determined against K562 cell line of ch... 11262080
K562 IC50 = 1900.0 nM 5.72 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
L1210 IC50 = 2000.0 nM 5.7 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
P388 IC50 = 2100.0 nM 5.68 Dose required to inhibit cell growth was determined against P388D1 cell line of ... 11262080
HT-29 IC50 = 2300.0 nM 5.64 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
MDA-MB-231 IC50 = 2500.0 nM 5.6 Dose required to inhibit cell growth was determined against MDA-MB-231 cell line... 11262080
CHO IC50 = 3200.0 nM 5.5 Dose required to inhibit cell growth was determined against CHO cell line 11262080
T-24 IC50 = 3600.0 nM 5.44 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955
B16 IC50 = 4700.0 nM 5.33 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
MCF7 IC50 = 4700.0 nM 5.33 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 14584955
HT-29 IC50 = 5000.0 nM 5.3 Dose required to inhibit cell growth was determined against HT-29 cell line of h... 11262080

Literature References

PubMed DOI Target Context # Activities
11262080 10.1021/jm0010264 MDA-MB-231 3
11262080 10.1021/jm0010264 Unchecked 2
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
11262080 10.1021/jm0010264 LoVo 1
11262080 10.1021/jm0010264 P388 1
11262080 10.1021/jm0010264 CHO 1
11262080 10.1021/jm0010264 K562 1
11262080 10.1021/jm0010264 L1210 1
11262080 10.1021/jm0010264 HT-29 1
11262080 10.1021/jm0010264 Glutathione reductase, mitochondrial 1
18023585 10.1016/j.bmc.2007.11.004 HT-29 1

Data from ChEMBL 36 via Core Engine