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Compound Detail

CHEMBL243169

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COc1ccc2c(=O)c3cccc(C(=O)NCCc4ccc(OC)c(OC)c4)c3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243169
Phase Preclinical
Structure Type MOL
InChI Key RRRJUZUVULGLAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O5
MW 432.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.86 5.86 1380.0 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 = 1380.0 nM 5.86 Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated ... 17317193

Literature References

PubMed DOI Target Context # Activities
17317193 10.1016/j.bmc.2007.02.017 Broad substrate specificity ATP-binding cassette transporter ABCG2 2

Data from ChEMBL 36 via Core Engine