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Compound Detail

CHEMBL1408276

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Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1408276
Phase Preclinical
Structure Type MOL
InChI Key IVKGGQWGKCGHCS-UHFFFAOYSA-N

Known Names

NSC-353720
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

285.3
MW (Da)
3.36
ALogP
6
HBA
3
HBD
78.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3O2S
MW 285.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.35

Activity Summary

EC50 8 meas. best 5.43
IC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.43 5.1433 3700.0 3
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11170.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.76 4.76 17291.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.75 4.75 18000.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.34 4.34 45800.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.32 4.32 47900.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.31 4.31 48700.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.13 4.13 74058.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3700.0 nM 5.43 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 10000.0 nM 5.0 Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as... 27842893
Unchecked EC50 = 10000.0 nM 5.0 Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as... 27842893
Unchecked IC50 = 11170.0 nM 4.95 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Zinc finger protein mex-5 EC50 = 17291.0 nM 4.76 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 18000.0 nM 4.75 Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as pol... 22361685
Alkaline phosphatase, germ cell type EC50 = 45800.0 nM 4.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 47900.0 nM 4.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Intestinal-type alkaline phosphatase EC50 = 48700.0 nM 4.31 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
RNA-binding protein pos-1 EC50 = 74058.0 nM 4.13 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Literature References

PubMed DOI Target Context # Activities
22361685 10.1016/j.ejmech.2012.01.056 Human immunodeficiency virus type 1 reverse transcriptase 2
27842893 10.1016/j.ejmech.2016.10.064 Unchecked 2

Data from ChEMBL 36 via Core Engine