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Compound Detail

CHEMBL432458

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CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C\c1sc2ccccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432458
Phase Preclinical
Structure Type MOL
InChI Key STXYMFUUVZSGBK-LRZQPWDCSA-M
Parent Compound CHEMBL1185777
Active Moiety CHEMBL1185777
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
2.40
ALogP
5
HBA
0
HBD
29.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O4S3
MW 567.76
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 5.75 5.75 1760.0 1
KB
CHEMBL398
 IC50 5.66 5.66 2170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 1760.0 nM 5.75 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 2170.0 nM 5.66 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