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Compound Detail

CHEMBL432721

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CN(C)CCN1C(=O)c2cccc3cc(-c4ccco4)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432721
Phase Preclinical
Structure Type MOL
InChI Key DTUYPECWAYXFGV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.26
ALogP
4
HBA
0
HBD
53.8
PSA (Ų)
0.69
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 C20H18N2O3
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.88

Activity Summary

IC50 6 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.2 6.2 630.0 1
HT-29
CHEMBL384
 IC50 5.92 5.92 1200.0 2
PC-3
CHEMBL390
 IC50 5.58 5.58 2630.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 630.0 nM 6.2 Growth inhibitory concentration against human cervical carcinoma (HeLa) cell lin... 15084122
HT-29 IC50 = 1200.0 nM 5.92 Growth inhibitory concentration against human colon adenocarcinoma cell line (HT... 15084122
HT-29 IC50 = 1202.26 nM 5.92 Negative logarithm of growth inhibitory concentration (IC50) against human colon... 15084122
PC-3 IC50 = 2640.0 nM 5.58 Growth inhibitory concentration against human prostate carcinoma (PC-3) cell lin... 15084122
PC-3 IC50 = 2630.27 nM 5.58 Negative logarithm of growth inhibitory concentration (IC50) against human prost... 15084122

Literature References

PubMed DOI Target Context # Activities
15084122 10.1021/jm0310784 HT-29 2
15084122 10.1021/jm0310784 HeLa 2
15084122 10.1021/jm0310784 PC-3 2

Data from ChEMBL 36 via Core Engine