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

CHEMBL229402

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
Cc1cc(-c2ccc(N(C)C)cc2)cc(-c2ccc(N(C)C)cc2)[s+]1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229402
Phase Preclinical
Structure Type MOL
InChI Key OCFGKGHGZHCPHP-UHFFFAOYSA-M
Parent Compound CHEMBL1182315
Active Moiety CHEMBL1182315
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
5.80
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.55
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 C22H25IN2S
MW 476.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.38

Activity Summary

EC50 1 meas. best 4.8
IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1
MDCK-II
CHEMBL4296466
 EC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of verapamil-induced ATPase activity in lipid activated mouse P-glyco... 18849167
MDCK-II EC50 = 16000.0 nM 4.8 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
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

Data from ChEMBL 36 via Core Engine