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Compound Detail

CHEMBL146303

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

Basic Information

ChEMBL ID CHEMBL146303
Phase Preclinical
Structure Type MOL
InChI Key LZYHJNCQMJNPKL-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.8
MW (Da)
3.34
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 C13H19ClN2O
MW 254.76
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.69

Activity Summary

IC50 16 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.52 5.5 3000.0 2
CHO-TAX 5-6
CHEMBL614559
 IC50 5.51 5.51 3100.0 1
K562
CHEMBL385
 IC50 5.46 5.45 3500.0 2
HT-29
CHEMBL384
 IC50 5.4 5.22 4000.0 2
LoVo
CHEMBL614721
 IC50 5.39 5.39 4100.0 1
P388
CHEMBL389
 IC50 5.28 5.28 5200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.21 5.21 6200.0 1
CHO
CHEMBL613853
 IC50 5.2 5.16 6300.0 2
T-24
CHEMBL614774
 IC50 5.2 5.2 6300.0 1
B16
CHEMBL381
 IC50 5.1 5.1 8000.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3000.0 nM 5.52 Dose required to inhibit cell growth was determined against L1210 cell line of m... 11262080
CHO-TAX 5-6 IC50 = 3100.0 nM 5.51 Cytotoxic activity on paclitaxel-resistant CHO-TAX 5-6 cell line expressing muta... 14584955
L1210 IC50 = 3300.0 nM 5.48 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
K562 IC50 = 3500.0 nM 5.46 Dose required to inhibit cell growth was determined against K562 cell line of ch... 11262080
K562 IC50 = 3600.0 nM 5.44 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
HT-29 IC50 = 4000.0 nM 5.4 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
LoVo IC50 = 4100.0 nM 5.39 Dose to inhibit cell growth determined against LoVo cell line of human adenocarc... 11262080
P388 IC50 = 5200.0 nM 5.28 Dose required to inhibit cell growth was determined against P388D1 cell line of ... 11262080
MDA-MB-231 IC50 = 6200.0 nM 5.21 Dose required to inhibit cell growth was determined against MDA-MB-231 cell line... 11262080
T-24 IC50 = 6300.0 nM 5.2 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955
CHO IC50 = 6300.0 nM 5.2 Dose required to inhibit cell growth was determined against CHO cell line 11262080
CHO IC50 = 7600.0 nM 5.12 Cytotoxic activity on wild type CHO10001 cell line expressing mutated tubulin 14584955
B16 IC50 = 8000.0 nM 5.1 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
HT-29 IC50 = 9100.0 nM 5.04 Dose required to inhibit cell growth was determined against HT-29 cell line of h... 11262080
MCF7 IC50 = 11000.0 nM 4.96 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 14584955
CHO-VV 3-2 IC50 = 13000.0 nM 4.89 Cytotoxic activity on colchicine-resistant CHO-VV 3-2 cell line expressing mutat... 14584955

Literature References

PubMed DOI Target Context # Activities
18502639 10.1016/j.bmcl.2008.05.028 MCF7 4
18617414 10.1016/j.bmc.2008.06.028 MCF7 4
18579387 10.1016/j.bmc.2008.06.006 MCF7 4
11262080 10.1021/jm0010264 MDA-MB-231 3
18502639 10.1016/j.bmcl.2008.05.028 M21 3
18579387 10.1016/j.bmc.2008.06.006 M21 3
18617414 10.1016/j.bmc.2008.06.028 M21 2
11262080 10.1021/jm0010264 Unchecked 2
14584955 10.1021/jm030908a CHO-TAX 5-6 1
14584955 10.1021/jm030908a CHO-VV 3-2 1
11262080 10.1021/jm0010264 LoVo 1
14584955 10.1021/jm030908a T-24 1
11262080 10.1021/jm0010264 P388 1
11262080 10.1021/jm0010264 CHO 1
11262080 10.1021/jm0010264 K562 1
14584955 10.1021/jm030908a MCF7 1
14584955 10.1021/jm030908a L1210 1
11262080 10.1021/jm0010264 Glutathione reductase, mitochondrial 1
17498960 10.1016/j.bmc.2007.04.028 HT-29 1
14584955 10.1021/jm030908a K562 1

Data from ChEMBL 36 via Core Engine