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Compound Detail

CHEMBL3764821

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COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(N)cc4)CC3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764821
Phase Preclinical
Structure Type MOL
InChI Key UGWWFQMHLZEFCP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.71
ALogP
7
HBA
1
HBD
81.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O4
MW 395.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.18

Literature References

PubMed DOI Target Context # Activities
26774038 10.1016/j.ejmech.2015.12.010 Multidrug resistance-associated protein 1 1
26774038 10.1016/j.ejmech.2015.12.010 ATP-dependent translocase ABCB1 1
26774038 10.1016/j.ejmech.2015.12.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine