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Compound Detail

CHEMBL429086

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CCCCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429086
Phase Preclinical
Structure Type MOL
InChI Key ZWEXCFHQOXSQKR-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
5.34
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O
MW 330.43
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

IC50 13 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OE19
CHEMBL1075555
 IC50 8.3 8.3 5.0 1
OE33
CHEMBL1075556
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.4667 20.0 3
HeLa
CHEMBL399
 IC50 7.7 7.7 20.0 1
OVCAR-3
CHEMBL614213
 IC50 7.7 7.7 20.0 1
HepG2
CHEMBL395
 IC50 7.52 7.52 30.0 1
A549
CHEMBL392
 IC50 7.4 7.4 40.0 1
PT-45
CHEMBL612586
 IC50 7.4 7.4 40.0 1
ARO
CHEMBL612590
 IC50 7.16 7.16 70.0 1
MCF7
CHEMBL387
 IC50 7.1 7.1 80.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OE19 IC50 = 5.0 nM 8.3 Cytotoxicity against human OE19 cells after 72 hrs by MTT assay 17915851
HeLa IC50 = 20.0 nM 7.7 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 17915851
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human H295R cells after 72 hrs by MTT assay 17915851
OVCAR-3 IC50 = 20.0 nM 7.7 Cytotoxicity against human Ovcar3 cells after 72 hrs by MTT assay 17915851
OE33 IC50 = 20.0 nM 7.7 Cytotoxicity against human OE33 cells after 72 hrs by MTT assay 17915851
HepG2 IC50 = 30.0 nM 7.52 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 17915851
A549 IC50 = 40.0 nM 7.4 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 17915851
PT-45 IC50 = 40.0 nM 7.4 Cytotoxicity against human PT45 cells after 72 hrs by MTT assay 17915851
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Cytotoxicity againat taxol-resistant human A549T24 cells after 72 hrs by MTT ass... 17915851
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity againat taxol-resistant human A549T12 cells after 72 hrs by MTT ass... 17915851
ARO IC50 = 70.0 nM 7.16 Cytotoxicity against human Aro cells after 72 hrs by MTT assay 17915851
MCF7 IC50 = 80.0 nM 7.1 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 17915851
HT-29 IC50 = 200.0 nM 6.7 Cytotoxicity against human HT29 cells after 72 hrs by MTT assay 17915851

Literature References

PubMed DOI Target Context # Activities
17915851 10.1021/jm070534b A549 11
17915851 10.1021/jm070534b NON-PROTEIN TARGET 3
17915851 10.1021/jm070534b HeLa 1
17915851 10.1021/jm070534b HepG2 1
17915851 10.1021/jm070534b OVCAR-3 1
17915851 10.1021/jm070534b MCF7 1
17915851 10.1021/jm070534b ARO 1
17915851 10.1021/jm070534b HT-29 1
17915851 10.1021/jm070534b PT-45 1
17915851 10.1021/jm070534b OE19 1
17915851 10.1021/jm070534b OE33 1

Data from ChEMBL 36 via Core Engine