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Compound Detail

CHEMBL418210

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CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CC)n(CC)c1=O.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418210
Phase Preclinical
Structure Type MOL
InChI Key SKPGBTMGUZHQOD-PQFUYBQLSA-M
Parent Compound CHEMBL1185508
Active Moiety CHEMBL1185508
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
4.12
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28IN3OS3
MW 621.64
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.7 7.7 20.0 1
KB
CHEMBL398
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 20.0 nM 7.7 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 320.0 nM 6.5 In vitro inhibition of growth of KB cells (cytotoxic assay). 9438030

Literature References

PubMed DOI Target Context # Activities
9438030 10.1021/jm970590k CX-1 1
9438030 10.1021/jm970590k KB 1

Data from ChEMBL 36 via Core Engine