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Compound Detail

CHEMBL358134

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COc1ccc2nc3c(C(=O)NCCN(C)C)ccc(NCCN(C)C)c3cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358134
Phase Preclinical
Structure Type MOL
InChI Key FGYHLONDRHSUDG-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.66
ALogP
6
HBA
2
HBD
69.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N5O2
MW 409.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 7.36 7.33 44.0 2
SK-OV-3
CHEMBL614925
 IC50 7.22 7.22 60.0 1
A2780
CHEMBL614004
 IC50 7.02 7.02 96.0 1
A2780cisR
CHEMBL614023
 IC50 6.9 6.9 125.0 1
HT-29
CHEMBL384
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 44.0 nM 7.36 The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... 11123989
CH1 IC50 = 50.0 nM 7.3 The compound was tested for cytotoxic activity against CH1 cell line(human ovari... 11123989
SK-OV-3 IC50 = 60.0 nM 7.22 The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov... 11123989
A2780 IC50 = 96.0 nM 7.02 The compound was tested for cytotoxic activity against A2780 cell line(human ova... 11123989
A2780cisR IC50 = 125.0 nM 6.9 The compound was tested for cytotoxic activity against A2780cisR cell line(human... 11123989
HT-29 IC50 = 560.0 nM 6.25 The compound was tested for cytotoxic activity against HT-29 cell line(human col... 11123989

Literature References

PubMed DOI Target Context # Activities
11123989 10.1021/jm000131a Nucleic Acid 3
11123989 10.1021/jm000131a CH1 2
11123989 10.1021/jm000131a HT-29 1
11123989 10.1021/jm000131a A2780 1
11123989 10.1021/jm000131a A2780cisR 1
11123989 10.1021/jm000131a SK-OV-3 1

Data from ChEMBL 36 via Core Engine