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Compound Detail

CHEMBL1510676

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Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1510676
Phase Preclinical
Structure Type MOL
InChI Key XRSJPTLZINOZRY-DEDYPNTBSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
6.02
ALogP
5
HBA
1
HBD
38.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17NO2S3
MW 447.61
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

IC50 4 meas. best 5.44
EC50 3 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.19 6.19 643.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.19 6.19 649.0 1
Streptococcus
CHEMBL612313
 EC50 5.95 5.95 1113.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.44 5.44 3625.9 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.43 5.43 3740.0 1
Unchecked
CHEMBL612545
 IC50 4.78 4.78 16720.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 4.47 4.47 33734.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 649.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 643.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 1113.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3625.93 nM 5.44 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 3740.0 nM 5.43 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Unchecked IC50 = 16720.0 nM 4.78 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 33734.0 nM 4.47 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based bi... -

Data from ChEMBL 36 via Core Engine