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Compound Detail

CHEMBL144470

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NCCNC(=O)c1ccc(NCCN)c2cc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144470
Phase Preclinical
Structure Type MOL
InChI Key IXEPFZQKTVZFCC-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
1.45
ALogP
5
HBA
4
HBD
106.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O
MW 323.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.02

Activity Summary

IC50 6 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 5.92 5.865 1200.0 2
A2780cisR
CHEMBL614023
 IC50 5.5 5.5 3150.0 1
HT-29
CHEMBL384
 IC50 5.16 5.16 6940.0 1
A2780
CHEMBL614004
 IC50 4.92 4.92 12000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 1200.0 nM 5.92 The compound was tested for cytotoxic activity against CH1 cell line(human ovari... 11123989
CH1 IC50 = 1550.0 nM 5.81 The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... 11123989
A2780cisR IC50 = 3150.0 nM 5.5 The compound was tested for cytotoxic activity against A2780cisR cell line(human... 11123989
HT-29 IC50 = 6940.0 nM 5.16 The compound was tested for cytotoxic activity against HT-29 cell line(human col... 11123989
A2780 IC50 = 12000.0 nM 4.92 The compound was tested for cytotoxic activity against A2780 cell line(human ova... 11123989
SK-OV-3 IC50 = 12000.0 nM 4.92 The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov... 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