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Compound Detail

CHEMBL4171304

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COc1cccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171304
Phase Preclinical
Structure Type MOL
InChI Key PKJKNHPJEVFATH-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
5.07
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.50
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 C23H21N3O3
MW 387.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 6.32
EC50 1 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 8.4 4.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.32 5.8667 478.6 3
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.96 5.96 1100.0 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 IC50 = 480.0 nM 6.32 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reducti... 28841513
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 478.63 nM 6.32 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reducti... 28841513
ATP-dependent translocase ABCB1 IC50 = 1100.0 nM 5.96 Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM... 28841513
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 10900.0 nM 4.96 Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus in... 28841513

Literature References

PubMed DOI Target Context # Activities
28841513 10.1016/j.ejmech.2017.08.020 Broad substrate specificity ATP-binding cassette transporter ABCG2 6
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 MDCK-II 2
28841513 10.1016/j.ejmech.2017.08.020 ADMET 1

Data from ChEMBL 36 via Core Engine