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Compound Detail

CHEMBL286906

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CCn1c(=O)/c(=C/C=C2\SC3=C(CCc4ccccc43)N2C)s/c1=C\c1oc2ccc3ccccc3c2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286906
Phase Preclinical
Structure Type MOL
InChI Key PJRBPADOTWHMHT-VHXPFBFZSA-M
Parent Compound CHEMBL1183245
Active Moiety CHEMBL1183245
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
5.58
ALogP
6
HBA
0
HBD
42.3
PSA (Ų)
0.27
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 C40H37N3O5S3
MW 735.95
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.4 7.4 40.0 1
KB
CHEMBL398
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 40.0 nM 7.4 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 70.0 nM 7.16 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