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Compound Detail

CHEMBL229404

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CCCc1cc(-c2ccc(N(C)C)cc2)cc(-c2ccc(N(C)C)cc2)[s+]1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229404
Phase Preclinical
Structure Type MOL
InChI Key GQJVJOUAYVTCRR-UHFFFAOYSA-M
Parent Compound CHEMBL1182317
Active Moiety CHEMBL1182317
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

377.6
MW (Da)
6.45
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29IN2S
MW 504.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

EC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDCK-II
CHEMBL4296466
 EC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDCK-II EC50 = 9800.0 nM 5.01 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 5
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