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Compound Detail

CHEMBL281061

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

Basic Information

ChEMBL ID CHEMBL281061
Phase Preclinical
Structure Type MOL
InChI Key HJNABGOGTNBMJH-QFKMFVDNSA-M
Parent Compound CHEMBL1183127
Active Moiety CHEMBL1183127
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.7
MW (Da)
3.64
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26IN3OS3
MW 607.61
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.52 7.52 30.0 1
KB
CHEMBL398
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 30.0 nM 7.52 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 490.0 nM 6.31 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