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Compound Detail

CHEMBL4639853

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Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639853
Phase Preclinical
Structure Type MOL
InChI Key CEUMAXLRGBKFQP-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.7
MW (Da)
3.61
ALogP
7
HBA
2
HBD
118.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11ClN6O3
MW 346.73
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.7 8.7 2.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 7.72 7.4725 19.0 4
Unchecked
CHEMBL612545
 IC50 7.4 7.05 40.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 2.0 nM 8.7 Inhibition of GSK3beta (unknown origin) 35108017
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 19.0 nM 7.72 Inhibition of Vps34 in human MCF7-LC3 cells 32324396
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 19.0 nM 7.72 Inhibition of VPS34 (unknown origin) 36283182
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 40.0 nM 7.4 Inhibition of Vps34 in human MCF7-LC3 cells assessed as rapamycin-induced autoph... 32324396
Unchecked IC50 = 40.0 nM 7.4 Inhibition of rapamycin induced autophagy in human MCF7 cells expressing eGFP-LC... 36283182
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 90.0 nM 7.05 Inhibition of Vps34 in human MCF7-LC3 cells assessed as starvation-induced autop... 32324396
Unchecked IC50 = 90.0 nM 7.05 Inhibition of starvation induced autophagy in human MCF7 cells expressing eGFP-L... 36283182
Unchecked IC50 = 200.0 nM 6.7 Inhibition of DMH-1 induced cardiogenesis in mouse ESC transfected with Myh6-GFP 35108017

Literature References

PubMed DOI Target Context # Activities
35108017 10.1021/acs.jmedchem.1c01800 Unchecked 4
32324396 10.1021/acs.jmedchem.9b02038 Phosphatidylinositol 3-kinase catalytic subunit type 3 3
36283182 10.1016/j.ejmech.2022.114846 Unchecked 2
35108017 10.1021/acs.jmedchem.1c01800 Glycogen synthase kinase-3 beta 1
36283182 10.1016/j.ejmech.2022.114846 Phosphatidylinositol 3-kinase catalytic subunit type 3 1

Data from ChEMBL 36 via Core Engine