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Compound Detail

CHEMBL1392551

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CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1392551
Phase Preclinical
Structure Type MOL
InChI Key GGUKORRAAAWTGU-VLGSPTGOSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
4.38
ALogP
4
HBA
1
HBD
49.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O2S2
MW 420.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

IC50 4 meas. best 5.93
EC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.37 6.37 430.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.36 6.36 435.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.93 5.93 1184.7 1
Streptococcus
CHEMBL612313
 EC50 5.51 5.51 3081.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.16 5.16 6980.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 9920.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.08 4.08 83800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 430.0 nM 6.37 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 435.0 nM 6.36 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1184.67 nM 5.93 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Streptococcus EC50 = 3081.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
DNA damage-inducible transcript 3 protein IC50 = 6980.0 nM 5.16 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked IC50 = 9920.0 nM 5.0 PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... -
Envelope glycoprotein gp160 IC50 = 83800.0 nM 4.08 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -

Data from ChEMBL 36 via Core Engine