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Compound Detail

CHEMBL2059235

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Cc1ccc(NC(=S)N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059235
Phase Preclinical
Structure Type MOL
InChI Key BQPNIKUFINMHHB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
3.98
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.37
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 C28H31N3O3S
MW 489.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 380.0 nM 6.42 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