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Compound Detail

CHEMBL461674

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CN(C)c1ccc(-c2cc(-c3ccccc3)[s+]c(-c3ccc(N)cc3)c2)cc1.F[P-](F)(F)(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461674
Phase Preclinical
Structure Type MOL
InChI Key AIDKFRHIRZLPMM-UHFFFAOYSA-N
Parent Compound CHEMBL1184305
Active Moiety CHEMBL1184305
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
6.68
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F6N2PS
MW 528.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

EC50 1 meas. best 4.85
IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1
MDCK-II
CHEMBL4296466
 EC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of verapamil-induced ATPase activity in lipid activated mouse P-glyco... 18849167
MDCK-II EC50 = 14000.0 nM 4.85 Enhancement of calcein-AM uptake in MDCK2 cells over expressing MDR1 after 20 mi... 18849167

Literature References

PubMed DOI Target Context # Activities
18849167 10.1016/j.bmc.2008.09.065 ADMET 7
18849167 10.1016/j.bmc.2008.09.065 Unchecked 2
18849167 10.1016/j.bmc.2008.09.065 MDCK-II 2
18849167 10.1016/j.bmc.2008.09.065 ATP-dependent translocase ABCB1 2
18849167 10.1016/j.bmc.2008.09.065 No relevant target 1

Data from ChEMBL 36 via Core Engine