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Compound Detail

CHEMBL159946

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O=C(NCCCl)Nc1cccc2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159946
Phase Preclinical
Structure Type MOL
InChI Key JCPNMNMCKYEXRY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

252.7
MW (Da)
2.93
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 C13H17ClN2O
MW 252.74
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.26 4.26 55000.0 1
CHO
CHEMBL613853
 IC50 4.25 4.25 56000.0 1
K562
CHEMBL385
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 55000.0 nM 4.26 Dose required to inhibit cell growth was determined against L1210 cell line of m... 11262080
CHO IC50 = 56000.0 nM 4.25 Dose required to inhibit cell growth was determined against CHO cell line 11262080
K562 IC50 = 76000.0 nM 4.12 Dose required to inhibit cell growth was determined against K562 cell line of ch... 11262080

Literature References

PubMed DOI Target Context # Activities
11262080 10.1021/jm0010264 LoVo 1
11262080 10.1021/jm0010264 MDA-MB-231 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
18023585 10.1016/j.bmc.2007.11.004 HT-29 1

Data from ChEMBL 36 via Core Engine