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Compound Detail

CHEMBL1410991

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Oc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1410991
Phase Preclinical
Structure Type MOL
InChI Key HIKSDBXOPYKUQF-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.75
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15N3O
MW 313.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 3 meas. best 6.69
EC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 7.14 7.14 72.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.69 6.63 204.0 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 = 72.0 nM 7.14 Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i... 29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 204.0 nM 6.69 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 211.0 nM 6.68 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 304.0 nM 6.52 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793

Literature References

PubMed DOI Target Context # Activities
28471656 10.1021/acs.jmedchem.7b00441 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
28471656 10.1021/acs.jmedchem.7b00441 MDCK-II 2
29547272 10.1021/acs.jmedchem.7b01012 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
29547272 10.1021/acs.jmedchem.7b01012 MDCK-II 2
27148793 10.1021/acs.jmedchem.6b00330 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
27148793 10.1021/acs.jmedchem.6b00330 MDCK-II 2
28471656 10.1021/acs.jmedchem.7b00441 ADMET 1
27148793 10.1021/acs.jmedchem.6b00330 ADMET 1

Data from ChEMBL 36 via Core Engine