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Compound Detail

CHEMBL2058783

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Cc1cccc(N2CCN(CC(O)COc3cccc(C(=O)c4ccccc4)c3)CC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058783
Phase Preclinical
Structure Type MOL
InChI Key WMDTXGCYUPWHGZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
4.10
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.53
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 C28H32N2O3
MW 444.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 170.0 nM 6.77 Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC... 22452412

Literature References

PubMed DOI Target Context # Activities
22452412 10.1021/jm201705f ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine