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Compound Detail

CHEMBL473198

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3N)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473198
Phase Preclinical
Structure Type MOL
InChI Key KNULEDDEHVTHRS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
3.90
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O4
MW 461.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 3400.0 nM 5.47 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