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Compound Detail

CHEMBL75362

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CCC(C)(C)/N=C(/S)Nc1cccnc1

Basic Information

ChEMBL ID CHEMBL75362
Phase Preclinical
Structure Type MOL
InChI Key ZRJSTZBAOVVDIH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
2.97
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.47
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 C11H17N3S
MW 223.34
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
IC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 199.53 nM 6.7 Concentration required to cause 50% inhibition of spontaneous activity in rat po... 1613756

Literature References

PubMed DOI Target Context # Activities
691003 10.1021/jm00206a011 Canis familiaris 10
691003 10.1021/jm00206a011 Rattus norvegicus 7
1613756 10.1021/jm00090a025 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine