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Compound Detail

CHEMBL5187860

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Nc1nonc1C(=O)N/N=C1\c2ccccc2-c2nc3nonc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187860
Phase Preclinical
Structure Type MOL
InChI Key KLSWJENGNAPRTN-QGMBQPNBSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

349.3
MW (Da)
0.14
ALogP
11
HBA
2
HBD
171.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7N9O3
MW 349.27
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 5.89
EC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 EC50 6.1 6.1 800.0 1
HL-60
CHEMBL383
 EC50 5.92 5.92 1200.0 1
PC-3
CHEMBL390
 IC50 5.89 5.5933 1300.0 3
HCT-116
CHEMBL394
 EC50 5.8 5.8 1600.0 1
LNCaP C4-2
CHEMBL4296460
 IC50 5.72 5.6833 1900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 EC50 = 800.0 nM 6.1 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33569941
HL-60 EC50 = 1200.0 nM 5.92 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 33569941
PC-3 IC50 = 1300.0 nM 5.89 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 38092421
HCT-116 EC50 = 1600.0 nM 5.8 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 33569941
LNCaP C4-2 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human LNCaP C4-2 cells assessed as cell growt... 38092421
LNCaP C4-2 IC50 = 1900.0 nM 5.72 Cytotoxicity against human LNCaP C4-2 cells assessed as cell growth inhibition i... 38092421
LNCaP C4-2 IC50 = 2470.0 nM 5.61 Cytotoxicity against human LNCaP C4-2 cells assessed as reduction in cell viabil... 35504208
PC-3 IC50 = 2990.0 nM 5.52 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 35504208
PC-3 IC50 = 4300.0 nM 5.37 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 38092421

Literature References

PubMed DOI Target Context # Activities
35504208 10.1016/j.bmc.2022.116761 Baculoviral IAP repeat-containing protein 5 3
35504208 10.1016/j.bmc.2022.116761 PC-3 2
35504208 10.1016/j.bmc.2022.116761 LNCaP C4-2 2
38092421 10.1021/acs.jmedchem.3c01130 PC-3 2
38092421 10.1021/acs.jmedchem.3c01130 LNCaP C4-2 2
33569941 10.1021/acs.jmedchem.0c01901 HCT-116 1
33569941 10.1021/acs.jmedchem.0c01901 HL-60 1
33569941 10.1021/acs.jmedchem.0c01901 A549 1

Data from ChEMBL 36 via Core Engine