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Compound Detail

CHEMBL1304363

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O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1304363
Phase Preclinical
Structure Type MOL
InChI Key JMDWRSXOOKZTAC-UHFFFAOYSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

321.8
MW (Da)
4.17
ALogP
5
HBA
1
HBD
54.9
PSA (Ų)
0.79
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 C13H8ClN3OS2
MW 321.81
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.72

Activity Summary

IC50 11 meas. best 5.58
EC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.55 5.795 279.0 6
Heat shock factor protein 1
CHEMBL5313
 EC50 5.69 5.69 2059.0 1
Unchecked
CHEMBL612545
 IC50 5.58 4.7156 2640.0 9
HEK293
CHEMBL614818
 IC50 5.38 5.23 4177.0 2
HEK293
CHEMBL614818
 EC50 5.15 5.15 7060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 279.0 nM 6.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 506.0 nM 6.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 840.0 nM 6.08 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Heat shock factor protein 1 EC50 = 2059.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked IC50 = 2640.0 nM 5.58 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
HEK293 IC50 = 4177.0 nM 5.38 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 4440.0 nM 5.35 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 6110.0 nM 5.21 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
HEK293 EC50 = 7060.0 nM 5.15 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 8386.0 nM 5.08 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked IC50 = 21340.0 nM 4.67 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 21531.0 nM 4.67 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 27810.0 nM 4.56 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 28590.0 nM 4.54 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked EC50 = 29800.0 nM 4.53 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked IC50 = 33170.0 nM 4.48 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 36800.0 nM 4.43 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 69280.0 nM 4.16 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
33826327 10.1021/acs.jmedchem.0c01833 Mycobacterium tuberculosis 6
- 10.6019/CHEMBL2093137 Onchocerca lienalis 2
- 10.6019/CHEMBL2093137 MRC5 1
- 10.6019/CHEMBL2093137 Plasmodium falciparum K1 1
- 10.6019/CHEMBL2093137 Trypanosoma cruzi 1
- 10.6019/CHEMBL2093137 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2093137 Leishmania infantum 1
29269215 10.1016/j.bmcl.2017.12.028 SUMO-activating enzyme 1
29269215 10.1016/j.bmcl.2017.12.028 Unchecked 1
33826327 10.1021/acs.jmedchem.0c01833 Staphylococcus aureus 1
33826327 10.1021/acs.jmedchem.0c01833 Escherichia coli 1
33826327 10.1021/acs.jmedchem.0c01833 Staphylococcus epidermidis 1
39191032 10.1016/j.ejmech.2024.116785 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine