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Compound Detail

CHEMBL462522

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

Basic Information

ChEMBL ID CHEMBL462522
Phase Preclinical
Structure Type MOL
InChI Key FVHYUXSIPGALAM-UHFFFAOYSA-N
Parent Compound CHEMBL1186436
Active Moiety CHEMBL1186436
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
6.74
ALogP
3
HBA
1
HBD
32.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F6N3PS
MW 571.57
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.29

Activity Summary

EC50 1 meas. best 4.46
IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 1
MDCK-II
CHEMBL4296466
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 Inhibition of verapamil-induced ATPase activity in lipid activated mouse P-glyco... 18849167
MDCK-II EC50 = 35000.0 nM 4.46 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 3
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