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Compound Detail

CHEMBL30685

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CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1sc2c3ccccc3ccc2[n+]1CC.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30685
Phase Preclinical
Structure Type MOL
InChI Key ZFUQRXKPBJJILG-QDDHFQMKSA-M
Parent Compound CHEMBL1178522
Active Moiety CHEMBL1178522
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

552.8
MW (Da)
5.89
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26ClN3OS3
MW 588.22
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.3 7.3 50.0 1
KB
CHEMBL398
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 50.0 nM 7.3 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 340.0 nM 6.47 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