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Compound Detail

CHEMBL5590126

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O=C1c2ccccc2-n2c1nc1nc3ccccc3cc1c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590126
Phase Preclinical
Structure Type MOL
InChI Key ICZCPOVQOQZSBZ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.48
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9N3O2
MW 299.29
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.15

Activity Summary

IC50 6 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.6 6.4775 250.0 4
MDA-MB-231
CHEMBL400
 IC50 5.45 5.45 3540.0 1
HCT-116
CHEMBL394
 IC50 4.6 4.6 25220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 250.0 nM 6.6 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169246
A549 IC50 = 340.0 nM 6.47 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169246
A549 IC50 = 340.0 nM 6.47 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169246
A549 IC50 = 430.0 nM 6.37 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169246
MDA-MB-231 IC50 = 3540.0 nM 5.45 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38169246
HCT-116 IC50 = 25220.0 nM 4.6 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38169246

Literature References

PubMed DOI Target Context # Activities
38169246 10.1016/j.bmcl.2023.129598 A549 34
38169246 10.1016/j.bmcl.2023.129598 Unchecked 3
38169246 10.1016/j.bmcl.2023.129598 MDA-MB-231 1
38169246 10.1016/j.bmcl.2023.129598 HCT-116 1

Data from ChEMBL 36 via Core Engine