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Compound Detail

CHEMBL30750

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CCCC[n+]1c(/C=c2\s/c(=C\C=C3/SCCN3CC)c(=O)n2CC)sc2c3ccccc3ccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30750
Phase Preclinical
Structure Type MOL
InChI Key UZOKGZAYDUVNAI-OWIPRPAXSA-M
Parent Compound CHEMBL1178523
Active Moiety CHEMBL1178523
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

522.8
MW (Da)
4.90
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32IN3OS3
MW 649.69
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.63

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 6.34 6.34 460.0 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 = 460.0 nM 6.34 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