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Compound Detail

CHEMBL1387581

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O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1387581
Phase Preclinical
Structure Type MOL
InChI Key AZQRWWJULWWLFG-WJDWOHSUSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
3.10
ALogP
6
HBA
3
HBD
98.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClN3O4S2
MW 461.95
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.12

Activity Summary

EC50 7 meas. best 5.48
IC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.48 5.28 3345.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.44 5.44 3631.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 5.11 5.11 7700.0 1
Streptococcus
CHEMBL612313
 EC50 4.83 4.83 14621.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.63 4.63 23200.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.6 4.6 25300.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.32 48016.0 1
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.18 4.18 66500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 3345.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3631.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Intestinal-type alkaline phosphatase EC50 = 7700.0 nM 5.11 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
Streptokinase A EC50 = 8365.0 nM 5.08 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus EC50 = 14621.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 23200.0 nM 4.63 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, germ cell type EC50 = 25300.0 nM 4.6 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Unchecked IC50 = 48016.0 nM 4.32 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Intestinal-type alkaline phosphatase IC50 = 66500.0 nM 4.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -

Data from ChEMBL 36 via Core Engine