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Compound Detail

CHEMBL4160529

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COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160529
Phase Preclinical
Structure Type MOL
InChI Key XIOGIHBUIABXJF-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

466.3
MW (Da)
5.83
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20BrN3O3
MW 466.34
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 4 meas. best 7.32
EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 8.4 8.0733 4.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.32 6.465 47.5 2
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.5 5.5 3150.0 1
Multidrug resistance-associated protein 1
CHEMBL3004
 IC50 4.36 4.36 44200.0 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 EC50 = 4.0 nM 8.4 Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus in... 28841513
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 9.7 nM 8.01 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potenti... 28841513
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 15.6 nM 7.81 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potenti... 28841513
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 47.5 nM 7.32 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reducti... 28841513
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 2460.0 nM 5.61 Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus in... 28841513
ATP-dependent translocase ABCB1 IC50 = 3150.0 nM 5.5 Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM... 28841513
Multidrug resistance-associated protein 1 IC50 = 44200.0 nM 4.36 Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein-AM eff... 28841513

Literature References

PubMed DOI Target Context # Activities
28841513 10.1016/j.ejmech.2017.08.020 Broad substrate specificity ATP-binding cassette transporter ABCG2 11
28841513 10.1016/j.ejmech.2017.08.020 MDCK-II 4
28841513 10.1016/j.ejmech.2017.08.020 ATP-dependent translocase ABCB1 2
28841513 10.1016/j.ejmech.2017.08.020 Multidrug resistance-associated protein 1 2
28841513 10.1016/j.ejmech.2017.08.020 ADMET 1

Data from ChEMBL 36 via Core Engine