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Compound Detail

CHEMBL528694

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Cc1cccnc1Nc1nc(-c2ccccn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL528694
Phase Preclinical
Structure Type MOL
InChI Key AUWIYYMLXLLRIY-UHFFFAOYSA-N
13
Targets
20
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
3.65
ALogP
5
HBA
1
HBD
50.7
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 C14H12N4S
MW 268.35
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.92

Activity Summary

EC50 14 meas. best 6.8
IC50 6 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 EC50 6.68 5.73 210.0 5
Leishmania donovani
CHEMBL367
 IC50 6.3 6.3 500.0 1
BJ
CHEMBL614358
 EC50 6.18 5.7225 661.0 4
Streptokinase A
CHEMBL1293228
 EC50 6.15 6.15 705.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.96 5.96 1097.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.7 5.7 2017.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.69 5.69 2057.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.65 5.65 2238.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.65 5.65 2254.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.54 5.54 2900.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.48 5.48 3331.0 1
Streptococcus
CHEMBL612313
 EC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B complex EC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Unchecked EC50 = 210.0 nM 6.68 Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect... 31857831
Leishmania donovani IC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 expressing l... 26318065
Unchecked EC50 = 640.0 nM 6.19 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
BJ EC50 = 661.0 nM 6.18 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Streptokinase A EC50 = 705.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1097.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 1458.0 nM 5.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Hexose transporter 1 IC50 = 2017.0 nM 5.7 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 2057.0 nM 5.69 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
BJ EC50 = 2181.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 2254.0 nM 5.65 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Type-1 angiotensin II receptor IC50 = 2238.0 nM 5.65 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Kappa-type opioid receptor IC50 = 2900.0 nM 5.54 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 3131.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Heat shock factor protein 1 EC50 = 3331.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 3447.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
BJ EC50 = 6229.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus EC50 = 6400.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 15272.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
31857831 10.1021/acsmedchemlett.9b00504 ADMET 3
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
26318065 10.1016/j.ejmech.2015.08.013 ADMET 2
31857831 10.1021/acsmedchemlett.9b00504 Unchecked 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
21823589 10.1021/jm200305q Mycobacterium tuberculosis 1
26318065 10.1016/j.ejmech.2015.08.013 Leishmania donovani 1
26318065 10.1016/j.ejmech.2015.08.013 KB 1
26318065 10.1016/j.ejmech.2015.08.013 Unchecked 1
26318065 10.1016/j.ejmech.2015.08.013 No relevant target 1

Data from ChEMBL 36 via Core Engine