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Compound Detail

CHEMBL515579

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccccc3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515579
Phase Preclinical
Structure Type MOL
InChI Key KMEUCDRCYYFJRQ-JLHYYAGUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.96
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O3
MW 442.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 1400.0 nM 5.85 Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista... 19250834

Literature References

PubMed DOI Target Context # Activities
19250834 10.1016/j.bmc.2009.01.072 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine