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Compound Detail

CHEMBL4541513

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COc1ccc(C(=O)c2ccc3[nH]cc(C(=O)c4ccc(OC)cc4)c3c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541513
Phase Preclinical
Structure Type MOL
InChI Key RSFXWADPGFIICP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
4.66
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21NO5
MW 415.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.09

Literature References

PubMed DOI Target Context # Activities
31302589 10.1016/j.ejmech.2019.06.066 Broad substrate specificity ATP-binding cassette transporter ABCG2 12
31302589 10.1016/j.ejmech.2019.06.066 Unchecked 7
31302589 10.1016/j.ejmech.2019.06.066 HEK293 4
31302589 10.1016/j.ejmech.2019.06.066 NCI-H460 3
31302589 10.1016/j.ejmech.2019.06.066 S1 1
31302589 10.1016/j.ejmech.2019.06.066 S1-M1-80 1
31302589 10.1016/j.ejmech.2019.06.066 ADMET 1

Data from ChEMBL 36 via Core Engine