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Compound Detail

CHEMBL4085567

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Fc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085567
Phase Preclinical
Structure Type MOL
InChI Key SGELDHPAIUSXOY-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
5.18
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14FN3
MW 315.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.75

Activity Summary

IC50 3 meas. best 6.45
EC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 6.88 6.88 131.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.45 6.4267 355.0 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 = 131.0 nM 6.88 Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 355.0 nM 6.45 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 363.0 nM 6.44 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 405.0 nM 6.39 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 4
28471656 10.1021/acs.jmedchem.7b00441 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