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Compound Detail

CHEMBL163183

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CCCNC(=O)Nc1ccc(C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163183
Phase Preclinical
Structure Type MOL
InChI Key JVSDFDBFTAOXPS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
3.34
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.80
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 C13H20N2O
MW 220.32
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.74

Activity Summary

IC50 4 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.85 4.85 14000.0 1
K562
CHEMBL385
 IC50 4.27 4.27 54000.0 1
HT-29
CHEMBL384
 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 = 14000.0 nM 4.85 Dose required to inhibit cell growth was determined against L1210 cell line of m... 11262080
K562 IC50 = 54000.0 nM 4.27 Dose required to inhibit cell growth was determined against K562 cell line of ch... 11262080
HT-29 IC50 = 76000.0 nM 4.12 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 1
11262080 10.1021/jm0010264 K562 1
11262080 10.1021/jm0010264 L1210 1
11262080 10.1021/jm0010264 CHO 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