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Compound Detail

CHEMBL285957

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CN(C)CCN1C(=O)c2cccc3c2c(cc2occc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285957
Phase Preclinical
Structure Type MOL
InChI Key QMLSLZGGJMXAQJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.74
ALogP
4
HBA
0
HBD
53.8
PSA (Ų)
0.70
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 C18H16N2O3
MW 308.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

IC50 3 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.85 6.85 140.0 1
PC-3
CHEMBL390
 IC50 6.79 6.79 164.0 1
HT-29
CHEMBL384
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 140.0 nM 6.85 In vitro cytotoxicity against human cervical carcinoma (HeLa) cell line 14998328
PC-3 IC50 = 164.0 nM 6.79 In vitro cytotoxicity against human prostate carcinoma (PC-3) cell line 14998328
HT-29 IC50 = 550.0 nM 6.26 In vitro cytotoxicity against human colon carcinoma (HT-29) cell line 14998328

Literature References

PubMed DOI Target Context # Activities
14998328 10.1021/jm0308850 HT-29 1
14998328 10.1021/jm0308850 HeLa 1
14998328 10.1021/jm0308850 PC-3 1

Data from ChEMBL 36 via Core Engine