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Compound Detail

CHEMBL535811

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CN(C)CCNC(=O)c1ccc(NCCN(C)C)c2cc3cc(N)ccc3nc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL535811
Phase Preclinical
Structure Type MOL
InChI Key ACHIUKGJJHDESX-UHFFFAOYSA-N
Parent Compound CHEMBL342519
Active Moiety CHEMBL342519
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.24
ALogP
6
HBA
3
HBD
86.5
PSA (Ų)
0.40
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 C22H31ClN6O
MW 430.98
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 7.05 7.025 89.0 2
SK-OV-3
CHEMBL614925
 IC50 6.81 6.81 155.0 1
A2780
CHEMBL614004
 IC50 6.5 6.5 320.0 1
A2780cisR
CHEMBL614023
 IC50 6.44 6.44 365.0 1
HT-29
CHEMBL384
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 89.0 nM 7.05 The compound was tested for cytotoxic activity against CH1 cell line(human ovari... 11123989
CH1 IC50 = 100.0 nM 7.0 The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... 11123989
SK-OV-3 IC50 = 155.0 nM 6.81 The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov... 11123989
A2780 IC50 = 320.0 nM 6.5 The compound was tested for cytotoxic activity against A2780 cell line(human ova... 11123989
A2780cisR IC50 = 365.0 nM 6.44 The compound was tested for cytotoxic activity against A2780cisR cell line(human... 11123989
HT-29 IC50 = 700.0 nM 6.16 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