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Compound Detail

CHEMBL4483061

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O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483061
Phase Preclinical
Structure Type MOL
InChI Key RSDQYWPOMZZGPK-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
6.26
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18Cl2N2O
MW 421.33
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.51 6.7525 31.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 31.0 nM 7.51 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 262.0 nM 6.58 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 328.0 nM 6.48 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 365.0 nM 6.44 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheo... 27280693

Literature References

PubMed DOI Target Context # Activities
27280693 10.1021/acs.jmedchem.6b00035 Broad substrate specificity ATP-binding cassette transporter ABCG2 10
27280693 10.1021/acs.jmedchem.6b00035 MDCK-II 2
27280693 10.1021/acs.jmedchem.6b00035 Unchecked 2
27280693 10.1021/acs.jmedchem.6b00035 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine