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Compound Detail

CHEMBL3238320

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COc1ccc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3cc(OC)ccc3OC)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238320
Phase Preclinical
Structure Type MOL
InChI Key GYTRWQPUSUVLGJ-UTLPMFLDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.51
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26O6
MW 458.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.10

Activity Summary

EC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 6.16 6.16 700.0 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 = 700.0 nM 6.16 Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... 24611893

Literature References

PubMed DOI Target Context # Activities
24611893 10.1021/jm401879z Broad substrate specificity ATP-binding cassette transporter ABCG2 2

Data from ChEMBL 36 via Core Engine