Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2074950

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(CCN(C)CCC[C@@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2074950
Phase Preclinical
Structure Type MOL
InChI Key VLSLFQMGJUJBQJ-SANMLTNESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.38
ALogP
6
HBA
0
HBD
64.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N2O4
MW 438.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.18

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.52 5.35 3040.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 3040.0 nM 5.52 TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells 12569305
ATP-dependent translocase ABCB1 IC50 = 6630.0 nM 5.18 TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells 12569305

Literature References

PubMed DOI Target Context # Activities
12569305 10.1097/00001813-200302000-00012 ATP-dependent translocase ABCB1 2

Data from ChEMBL 36 via Core Engine