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Compound Detail

CHEMBL145082

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O=C(NCCN1CCCCC1)c1ccc(NCCN2CCCCC2)c2cc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145082
Phase Preclinical
Structure Type MOL
InChI Key CKVXICKPXKRPHH-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.50
ALogP
5
HBA
2
HBD
60.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N5O
MW 459.64
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 6 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.0 7.0 100.0 1
CH1
CHEMBL614455
 IC50 6.96 6.915 110.0 2
A2780cisR
CHEMBL614023
 IC50 6.92 6.92 120.0 1
SK-OV-3
CHEMBL614925
 IC50 6.85 6.85 140.0 1
HT-29
CHEMBL384
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 100.0 nM 7.0 The compound was tested for cytotoxic activity against A2780 cell line(human ova... 11123989
CH1 IC50 = 110.0 nM 6.96 The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... 11123989
A2780cisR IC50 = 120.0 nM 6.92 The compound was tested for cytotoxic activity against A2780cisR cell line(human... 11123989
CH1 IC50 = 135.0 nM 6.87 The compound was tested for cytotoxic activity against CH1 cell line(human ovari... 11123989
SK-OV-3 IC50 = 140.0 nM 6.85 The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov... 11123989
HT-29 IC50 = 440.0 nM 6.36 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