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Compound Detail

CHEMBL29737

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CN(C)c1ccc(/C=C2\CCCCCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29737
Phase Preclinical
Structure Type MOL
InChI Key JDLYSENYNPGACM-WYMLVPIESA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
3.67
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO
MW 243.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.58

Activity Summary

IC50 4 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.73 4.73 18800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.35 4.35 45100.0 1
MOLT-4
CHEMBL614177
 IC50 4.24 4.24 57400.0 1
L1210
CHEMBL386
 IC50 4.1 4.1 79100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 18800.0 nM 4.73 Inhibitory activity was tested against P388 cells 10212121
CCRF-CEM IC50 = 45100.0 nM 4.35 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 57400.0 nM 4.24 Inhibitory activity was tested against Molt4/C8 cells 10212121
L1210 IC50 = 79100.0 nM 4.1 Inhibitory activity was tested against L1210 cells 10212121

Literature References

PubMed DOI Target Context # Activities
10212121 10.1021/jm9806695 P388 2
10212121 10.1021/jm9806695 L1210 2
10212121 10.1021/jm9806695 MOLT-4 2
10212121 10.1021/jm9806695 CCRF-CEM 2
10212121 10.1021/jm9806695 Tumor Cell line 1

Data from ChEMBL 36 via Core Engine