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Compound Detail

CHEMBL4534001

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COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534001
Phase Preclinical
Structure Type MOL
InChI Key AKQFVWUCZTWDKB-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
6.27
ALogP
2
HBA
1
HBD
45.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20Cl2N2O2
MW 451.35
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 6 meas. best 7.58
EC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.58 6.664 26.0 5
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.87 6.87 134.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.65 6.65 226.0 1

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 = 26.0 nM 7.58 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
ATP-dependent translocase ABCB1 EC50 = 134.0 nM 6.87 Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus in... 32105979
ATP-dependent translocase ABCB1 IC50 = 226.0 nM 6.65 Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) ex... 32105979
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 233.0 nM 6.63 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 237.0 nM 6.62 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheo... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 285.0 nM 6.54 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1115.0 nM 5.95 Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... 32105979

Literature References

PubMed DOI Target Context # Activities
27280693 10.1021/acs.jmedchem.6b00035 Broad substrate specificity ATP-binding cassette transporter ABCG2 10
32105979 10.1016/j.ejmech.2020.112133 ATP-dependent translocase ABCB1 5
27280693 10.1021/acs.jmedchem.6b00035 MDCK-II 2
27280693 10.1021/acs.jmedchem.6b00035 Unchecked 2
32105979 10.1016/j.ejmech.2020.112133 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
27280693 10.1021/acs.jmedchem.6b00035 No relevant target 1
27280693 10.1021/acs.jmedchem.6b00035 ATP-dependent translocase ABCB1 1
32105979 10.1016/j.ejmech.2020.112133 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine