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Compound Detail

CHEMBL405448

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COc1ccc2c(c1)/C(=C/CCN1CCc3cc(OC)c(OC)cc3C1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405448
Phase Preclinical
Structure Type MOL
InChI Key IQMBOMLUAIPKTA-QGMBQPNBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.88
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO3
MW 393.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.08

Activity Summary

EC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 5.31 5.31 4860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 4860.0 nM 5.31 Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells 17936633

Literature References

PubMed DOI Target Context # Activities
17936633 10.1016/j.bmc.2007.09.039 Caco-2 3
17936633 10.1016/j.bmc.2007.09.039 ATP-dependent translocase ABCB1 2
17936633 10.1016/j.bmc.2007.09.039 MCF7 2

Data from ChEMBL 36 via Core Engine