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Compound Detail

CHEMBL130016

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Cc1c(C(=O)c2ccccc2)c(=O)n(C)n1CC(O)CN(C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130016
Phase Preclinical
Structure Type MOL
InChI Key UYZSJNDVHQWHHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
2.21
ALogP
6
HBA
1
HBD
67.5
PSA (Ų)
0.72
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 C21H31N3O3
MW 373.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.65

Activity Summary

EC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 4.62 4.62 24120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 24120.0 nM 4.62 Compound was tested for inhibition of daunomycin efflux in the resistant human T... 9767638

Literature References

PubMed DOI Target Context # Activities
9767638 10.1021/jm980121y ATP-dependent translocase ABCB1 1
9767638 10.1021/jm980121y L5178Y 1

Data from ChEMBL 36 via Core Engine