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Compound Detail

CHEMBL1935206

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COc1cc(OO)ccc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1935206
Phase Preclinical
Structure Type MOL
InChI Key IANAKQAEEKWAQH-XVNBXDOJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.2
MW (Da)
4.75
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.37
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 C16H12Cl2O4
MW 339.17
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.25

Literature References

PubMed DOI Target Context # Activities
22112540 10.1016/j.bmc.2011.10.074 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
22112540 10.1016/j.bmc.2011.10.074 ATP-dependent translocase ABCB1 1
22112540 10.1016/j.bmc.2011.10.074 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine