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Compound Detail

CHEMBL2361697

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CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2361697
Phase Preclinical
Structure Type MOL
InChI Key QWYZFXLSWMXLDM-UHFFFAOYSA-M
Parent Compound CHEMBL1433292
Active Moiety CHEMBL1433292
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
5.60
ALogP
1
HBA
0
HBD
7.1
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 C25H25IN2
MW 480.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.18

Activity Summary

IC50 9 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.89 7.1111 12.8 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.81 nM 7.89 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 18.58 nM 7.73 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 19.79 nM 7.7 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 24.06 nM 7.62 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 29.8 nM 7.53 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 46.6 nM 7.33 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 814.77 nM 6.09 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 821.46 nM 6.08 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 941.71 nM 6.03 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -

Data from ChEMBL 36 via Core Engine