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Compound Detail

CHEMBL411107

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CCN1C=CC=C/C1=C\C=c1/s/c(=C\c2sc3ccc4ccccc4c3[n+]2CC)n(CC)c1=O.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411107
Phase Preclinical
Structure Type MOL
InChI Key QGMDWHBGCZRBEH-PJONDSCXSA-M
Parent Compound CHEMBL1185391
Active Moiety CHEMBL1185391
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
4.50
ALogP
5
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 C28H28ClN3OS2
MW 522.14
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.1 7.1 80.0 1
KB
CHEMBL398
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 80.0 nM 7.1 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 770.0 nM 6.11 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
9438030 10.1021/jm970590k Mus musculus 1

Data from ChEMBL 36 via Core Engine