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Compound Detail

CHEMBL283925

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CCn1c(=O)/c(=C/C=C2/N(C)c3ccccc3C2(C)C)s/c1=C\c1oc2c3ccccc3ccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283925
Phase Preclinical
Structure Type MOL
InChI Key TYINLDKJUPYWCK-LDEGNVCCSA-M
Parent Compound CHEMBL1183192
Active Moiety CHEMBL1183192
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

522.7
MW (Da)
5.06
ALogP
5
HBA
0
HBD
42.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H39N3O5S2
MW 693.89
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 8.0 8.0 10.0 1
KB
CHEMBL398
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 10.0 nM 8.0 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 270.0 nM 6.57 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