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Compound Detail

CHEMBL2449453

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CC(=O)c1cc(Cl)c(Cl)cc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2449453
Phase Preclinical
Structure Type MOL
InChI Key RXCACFKQTYARPO-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.07
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26Cl2N2O3
MW 437.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 125.89 nM 6.9 SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2449286 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine