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Compound Detail

CHEMBL391123

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CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391123
Phase Preclinical
Structure Type MOL
InChI Key ICJWVAKZQXYHBB-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.05
ALogP
4
HBA
2
HBD
53.5
PSA (Ų)
0.90
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 C17H15N3OS
MW 309.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.34

Activity Summary

EC50 11 meas. best 6.61
IC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.61 6.61 245.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.56 6.56 278.0 1
Unchecked
CHEMBL612545
 EC50 6.28 5.088 524.0 5
Streptococcus
CHEMBL612313
 EC50 5.74 5.74 1839.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 5.02 5.02 9600.0 1
BJ
CHEMBL614358
 EC50 4.86 4.5567 13738.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 245.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 278.0 nM 6.56 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 524.0 nM 6.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptococcus EC50 = 1839.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 3360.0 nM 5.47 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 5313.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 9600.0 nM 5.02 Inhibition of ADAMTS5 by FRET assay 17804234
BJ EC50 = 13738.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 17694.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 49385.0 nM 4.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 79500.0 nM 4.1 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
BJ EC50 = 86331.0 nM 4.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
17804234 10.1016/j.bmcl.2007.07.048 A disintegrin and metalloproteinase with thrombospondin motifs 5 1

Data from ChEMBL 36 via Core Engine