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Compound Detail

CHEMBL4165078

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CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165078
Phase Preclinical
Structure Type MOL
InChI Key PKMOCFPDFBAKKL-KPJFUTMLSA-M
Parent Compound CHEMBL4299890
Active Moiety CHEMBL4299890
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
1.90
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3OS3
MW 452.07
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.80

Literature References

PubMed DOI Target Context # Activities
29953808 10.1021/acs.jmedchem.8b00583 Unchecked 6
29953808 10.1021/acs.jmedchem.8b00583 MCF7 2
29953808 10.1021/acs.jmedchem.8b00583 MDA-MB-231 1
29953808 10.1021/acs.jmedchem.8b00583 MEF 1
29953808 10.1021/acs.jmedchem.8b00583 Heat shock cognate 71 kDa protein 1
29953808 10.1021/acs.jmedchem.8b00583 Heat shock 70 kDa protein 1A 1
29953808 10.1021/acs.jmedchem.8b00583 Heat shock protein HSP90 1

Data from ChEMBL 36 via Core Engine