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Compound Detail

CHEMBL145573

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CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145573
Phase Preclinical
Structure Type MOL
InChI Key JTASMCJGKOJUIT-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
3.33
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3O
MW 327.82
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.1 6.1 790.0 1
CH1
CHEMBL614455
 IC50 5.76 5.74 1750.0 2
A2780
CHEMBL614004
 IC50 5.69 5.69 2050.0 1
A2780cisR
CHEMBL614023
 IC50 5.69 5.69 2040.0 1
SK-OV-3
CHEMBL614925
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 790.0 nM 6.1 The compound was tested for cytotoxic activity against HT-29 cell line(human col... 11123989
CH1 IC50 = 1750.0 nM 5.76 The compound was tested for cytotoxic activity against CH1 cell line(human ovari... 11123989
CH1 IC50 = 1900.0 nM 5.72 The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... 11123989
A2780 IC50 = 2050.0 nM 5.69 The compound was tested for cytotoxic activity against A2780 cell line(human ova... 11123989
A2780cisR IC50 = 2040.0 nM 5.69 The compound was tested for cytotoxic activity against A2780cisR cell line(human... 11123989
SK-OV-3 IC50 = 3300.0 nM 5.48 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