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Compound Detail

CHEMBL492468

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CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492468
Phase Preclinical
Structure Type MOL
InChI Key ITESNYBWKVFAEV-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.9
MW (Da)
3.97
ALogP
4
HBA
1
HBD
32.3
PSA (Ų)
0.90
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 C16H17ClN2OS2
MW 352.91
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.86

Activity Summary

EC50 8 meas. best 5.66
IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 5.66 5.3825 2180.0 4
Unchecked
CHEMBL612545
 EC50 5.3 5.17 5059.0 2
Vaccinia virus
CHEMBL613493
 EC50 5.3 5.3 5000.0 1
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.2 5.2 6246.5 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.87 4.87 13477.0 1
Vaccinia virus
CHEMBL613493
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 2180.0 nM 5.66 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 4536.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Vaccinia virus EC50 = 5000.0 nM 5.3 Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as reduction... 18808105
Unchecked EC50 = 5059.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5198.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 5572.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
G-protein coupled receptor 55 IC50 = 6246.46 nM 5.2 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Unchecked EC50 = 9065.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Heat shock factor protein 1 EC50 = 13477.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Vaccinia virus IC50 = 37000.0 nM 4.43 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105

Literature References

PubMed DOI Target Context # Activities
18808105 10.1021/jm800366g Vaccinia virus 2
18808105 10.1021/jm800366g ADMET 1

Data from ChEMBL 36 via Core Engine