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Compound Detail

CHEMBL1320794

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CC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1320794
Phase Preclinical
Structure Type MOL
InChI Key NRCOVFCHCPUKBE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.6
MW (Da)
4.45
ALogP
4
HBA
2
HBD
54.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3OS2
MW 373.55
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.36

Activity Summary

EC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5313
 EC50 6.72 6.72 192.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 EC50 = 192.0 nM 6.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine