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Compound Detail

CHEMBL148690

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O=C(NCCCl)Nc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148690
Phase Preclinical
Structure Type MOL
InChI Key BMPINTUZIXWLFQ-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.7
MW (Da)
3.20
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 C13H13ClN2O
MW 248.71
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.45

Activity Summary

IC50 12 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.6 5.56 2500.0 2
HT-29
CHEMBL384
 IC50 5.58 5.42 2600.0 2
L1210
CHEMBL386
 IC50 5.54 5.53 2900.0 2
P388
CHEMBL389
 IC50 5.28 5.28 5300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.21 5.21 6100.0 1
LoVo
CHEMBL614721
 IC50 5.21 5.21 6200.0 1
B16
CHEMBL381
 IC50 5.2 5.2 6300.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7300.0 1
CHO
CHEMBL613853
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2500.0 nM 5.6 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
HT-29 IC50 = 2600.0 nM 5.58 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
L1210 IC50 = 2900.0 nM 5.54 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
K562 IC50 = 3000.0 nM 5.52 Dose required to inhibit cell growth was determined against K562 cell line of ch... 11262080
L1210 IC50 = 3000.0 nM 5.52 Dose required to inhibit cell growth was determined against L1210 cell line of m... 11262080
P388 IC50 = 5300.0 nM 5.28 Dose required to inhibit cell growth was determined against P388D1 cell line of ... 11262080
HT-29 IC50 = 5500.0 nM 5.26 Dose required to inhibit cell growth was determined against HT-29 cell line of h... 11262080
LoVo IC50 = 6200.0 nM 5.21 Dose to inhibit cell growth determined against LoVo cell line of human adenocarc... 11262080
MDA-MB-231 IC50 = 6100.0 nM 5.21 Dose required to inhibit cell growth was determined against MDA-MB-231 cell line... 11262080
B16 IC50 = 6300.0 nM 5.2 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
MCF7 IC50 = 7300.0 nM 5.14 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 14584955
CHO IC50 = 7200.0 nM 5.14 Dose required to inhibit cell growth was determined against CHO cell line 11262080

Literature References

PubMed DOI Target Context # Activities
18617414 10.1016/j.bmc.2008.06.028 MCF7 4
18502639 10.1016/j.bmcl.2008.05.028 MCF7 4
18579387 10.1016/j.bmc.2008.06.006 M21 3
11262080 10.1021/jm0010264 MDA-MB-231 3
18617414 10.1016/j.bmc.2008.06.028 M21 2
18502639 10.1016/j.bmcl.2008.05.028 M21 2
11262080 10.1021/jm0010264 Unchecked 2
11262080 10.1021/jm0010264 L1210 1
18579387 10.1016/j.bmc.2008.06.006 MCF7 1
18023585 10.1016/j.bmc.2007.11.004 HT-29 1
11262080 10.1021/jm0010264 Glutathione reductase, mitochondrial 1
11262080 10.1021/jm0010264 HT-29 1
14584955 10.1021/jm030908a B16 1
11262080 10.1021/jm0010264 K562 1
11262080 10.1021/jm0010264 CHO 1
11262080 10.1021/jm0010264 P388 1
11262080 10.1021/jm0010264 LoVo 1
14584955 10.1021/jm030908a MCF7 1
14584955 10.1021/jm030908a L1210 1
14584955 10.1021/jm030908a K562 1

Data from ChEMBL 36 via Core Engine