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Compound Detail

CHEMBL69086

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Sc1nc2cc(Cl)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69086
Phase Preclinical
Structure Type MOL
InChI Key ZZIHEYOZBRPWMB-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

184.7
MW (Da)
2.50
ALogP
2
HBA
2
HBD
28.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H5ClN2S
MW 184.65
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.83

Activity Summary

IC50 8 meas. best 8.3
Kd 1 meas. best 3.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Entamoeba histolytica
CHEMBL612853
 IC50 8.3 8.3 5.0 2
Mushroom tyrosinase
CHEMBL6066154
 IC50 7.52 7.37 30.0 2
Giardia intestinalis
CHEMBL612652
 IC50 7.09 7.09 81.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.28 5.28 5270.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 4.21 4.21 62000.0 1
Hepatitis A virus cellular receptor 2
CHEMBL4630879
 Kd 3.17 3.17 670000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Entamoeba histolytica IC50 = 5.0 nM 8.3 The compound was tested in vitro against the protozoa Entamoeba histolytica, for... 12127542
Entamoeba histolytica IC50 = 5.012 nM 8.3 Antiamnesic activity against Entamoeba histolytica 17074492
Mushroom tyrosinase IC50 = 30.0 nM 7.52 Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate... 38244374
Mushroom tyrosinase IC50 = 60.0 nM 7.22 Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as sub... 38244374
Giardia intestinalis IC50 = 81.0 nM 7.09 The compound was tested in vitro against the protozoa Giardia lamblia, for the i... 12127542
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 5270.0 nM 5.28 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Proteasome subunit beta type-8 IC50 = 62000.0 nM 4.21 Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC ... 33894528
Hepatitis A virus cellular receptor 2 Kd = 670000.0 nM 3.17 Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Esc... 34597046

Literature References

PubMed DOI Target Context # Activities
33894528 10.1016/j.ejmech.2021.113455 ADMET 5
38244374 10.1016/j.ejmech.2024.116136 No relevant target 3
38244374 10.1016/j.ejmech.2024.116136 Tyrosinase 2
38244374 10.1016/j.ejmech.2024.116136 Mushroom tyrosinase 2
38244374 10.1016/j.ejmech.2024.116136 B16-F10 2
38244374 10.1016/j.ejmech.2024.116136 Danio rerio 2
12127542 10.1016/s0960-894x(02)00346-3 Giardia intestinalis 1
12127542 10.1016/s0960-894x(02)00346-3 Entamoeba histolytica 1
12127542 10.1016/s0960-894x(02)00346-3 Trichinella spiralis 1
17074492 10.1016/j.bmc.2006.10.019 Entamoeba histolytica 1
33894528 10.1016/j.ejmech.2021.113455 Proteasome subunit beta type-8 1
33894528 10.1016/j.ejmech.2021.113455 Proteasome Macropain subunit MB1 1
33894528 10.1016/j.ejmech.2021.113455 No relevant target 1
34597046 10.1021/acs.jmedchem.1c01336 Hepatitis A virus cellular receptor 2 1
32818869 10.1016/j.ejmech.2020.112692 Trypanosoma cruzi 1
38244374 10.1016/j.ejmech.2024.116136 HaCaT 1

Data from ChEMBL 36 via Core Engine