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Compound Detail

CHEMBL149179

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C[C@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149179
Phase Preclinical
Structure Type MOL
InChI Key JQBMQXBCNWNHSG-SNVBAGLBSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

268.8
MW (Da)
3.73
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.81
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 C14H21ClN2O
MW 268.79
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.57

Activity Summary

IC50 9 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.47 5.47 3400.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 5.44 5.44 3600.0 1
K562
CHEMBL385
 IC50 5.42 5.42 3800.0 1
HT-29
CHEMBL384
 IC50 5.41 5.41 3900.0 1
T-24
CHEMBL614774
 IC50 5.16 5.16 7000.0 1
CHO
CHEMBL613853
 IC50 5.09 5.09 8100.0 1
B16
CHEMBL381
 IC50 5.07 5.07 8500.0 1
MCF7
CHEMBL387
 IC50 5.0 5.0 10000.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3400.0 nM 5.47 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
CHO-TAX 5-6 IC50 = 3600.0 nM 5.44 Cytotoxic activity on paclitaxel-resistant CHO-TAX 5-6 cell line expressing muta... 14584955
K562 IC50 = 3800.0 nM 5.42 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
HT-29 IC50 = 3900.0 nM 5.41 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
T-24 IC50 = 7000.0 nM 5.16 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955
CHO IC50 = 8100.0 nM 5.09 Cytotoxic activity on wild type CHO10001 cell line expressing mutated tubulin 14584955
B16 IC50 = 8500.0 nM 5.07 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
MCF7 IC50 = 10000.0 nM 5.0 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 14584955
CHO-VV 3-2 IC50 = 15000.0 nM 4.82 Cytotoxic activity on colchicine-resistant CHO-VV 3-2 cell line expressing mutat... 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
14584955 10.1021/jm030908a CHO 1
14584955 10.1021/jm030908a CHO-TAX 5-6 1
14584955 10.1021/jm030908a CHO-VV 3-2 1
18023585 10.1016/j.bmc.2007.11.004 HT-29 1

Data from ChEMBL 36 via Core Engine