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Compound Detail

CHEMBL229938

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

Basic Information

ChEMBL ID CHEMBL229938
Phase Preclinical
Structure Type MOL
InChI Key BSUVCJIQGAEYOX-UHFFFAOYSA-M
Parent Compound CHEMBL1182324
Active Moiety CHEMBL1182324
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.6
MW (Da)
6.79
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.45
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 C25H31IN2S
MW 518.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

EC50 1 meas. best 5.15
IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.06 6.06 880.0 1
MDCK-II
CHEMBL4296466
 EC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 880.0 nM 6.06 Inhibition of verapamil-induced ATPase activity in lipid activated mouse P-glyco... 18849167
MDCK-II EC50 = 7100.0 nM 5.15 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 4
17498962 10.1016/j.bmc.2007.04.033 Unchecked 2
17498962 10.1016/j.bmc.2007.04.033 DNA 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
22533905 10.1021/jm3004398 ATP-dependent translocase ABCB1 2
17498962 10.1016/j.bmc.2007.04.033 No relevant target 1
18849167 10.1016/j.bmc.2008.09.065 No relevant target 1
18849167 10.1016/j.bmc.2008.09.065 DNA 1
22533905 10.1021/jm3004398 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine