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Compound Detail

CHEMBL34618

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CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(OCCCN(C)C)cc6)[nH]c5c4)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34618
Phase Preclinical
Structure Type MOL
InChI Key MZGMYDKOHYOXKR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

588.8
MW (Da)
7.10
ALogP
6
HBA
2
HBD
82.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H40N6O2
MW 588.76
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.0 6.766 100.0 5
A2780cisR
CHEMBL614023
 IC50 6.94 6.94 115.0 1
A2780
CHEMBL614004
 IC50 6.63 6.63 235.0 1
CH1
CHEMBL614455
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 100.0 nM 7.0 Growth inhibitory activity of compound for 96-h exposure in SKOV-3 cell line 11170623
SK-OV-3 IC50 = 105.0 nM 6.98 Growth inhibitory activity of compound for 6-h exposure in SKOV-3 cell line 11170623
A2780cisR IC50 = 115.0 nM 6.94 Antitumor activity of compound for 96-h exposure in A2780cisR (acquired resistan... 11170623
SK-OV-3 IC50 = 115.0 nM 6.94 Growth inhibitory activity of compound for 24-h exposure in SKOV-3 cell line 11170623
A2780 IC50 = 235.0 nM 6.63 Antitumor activity of compound for 96-h exposure in A2780 human ovarian cell lin... 11170623
CH1 IC50 = 240.0 nM 6.62 Antitumor activity of compound for 96-h exposure in CH1 human ovarian cell line 11170623
SK-OV-3 IC50 = 330.0 nM 6.48 Growth inhibitory activity of compound for 2-h exposure in SKOV-3 cell line 11170623
SK-OV-3 IC50 = 375.0 nM 6.43 Antitumor activity of compound for 96-h exposure in SKOV-3 human ovarian cell li... 11170623

Literature References

PubMed DOI Target Context # Activities
11170623 10.1021/jm000297b SK-OV-3 5
11170623 10.1021/jm000297b Mus musculus 3
11170623 10.1021/jm000297b CH1 2
11170623 10.1021/jm000297b A2780 1
11170623 10.1021/jm000297b A2780cisR 1
11170623 10.1021/jm000297b Unchecked 1
11170623 10.1021/jm000297b OVCAR-3 1

Data from ChEMBL 36 via Core Engine