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Compound Detail

CHEMBL4069582

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O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069582
Phase Preclinical
Structure Type MOL
InChI Key HUILBFJFGUWXGF-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.65
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.31
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 C20H14N4O3
MW 358.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.43

Activity Summary

EC50 4 meas. best 7.7
IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 7.7 7.3025 20.0 4
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 7.1 7.1 80.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.1 7.0467 80.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 20.0 nM 7.7 Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 20.0 nM 7.7 Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i... 29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 80.0 nM 7.1 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793
ATP-dependent translocase ABCB1 IC50 = 80.0 nM 7.1 Inhibition of ABCB1 (unknown origin) 32497962
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 81.1 nM 7.09 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 113.0 nM 6.95 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 120.0 nM 6.92 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assesse... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 130.0 nM 6.89 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assesse... 27148793

Literature References

PubMed DOI Target Context # Activities
27148793 10.1021/acs.jmedchem.6b00330 Broad substrate specificity ATP-binding cassette transporter ABCG2 5
28471656 10.1021/acs.jmedchem.7b00441 Broad substrate specificity ATP-binding cassette transporter ABCG2 4
28471656 10.1021/acs.jmedchem.7b00441 MDCK-II 2
29547272 10.1021/acs.jmedchem.7b01012 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
27148793 10.1021/acs.jmedchem.6b00330 MDCK-II 2
27148793 10.1021/acs.jmedchem.6b00330 ADMET 2
28471656 10.1021/acs.jmedchem.7b00441 ADMET 1
32497962 10.1016/j.ejmech.2020.112458 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine