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Compound Detail

CHEMBL1367316

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COc1cccc(-n2nnnc2S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1367316
Phase Preclinical
Structure Type MOL
InChI Key XIPRBTBTNIAVMG-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
0.07
ALogP
7
HBA
0
HBD
87.0
PSA (Ų)
0.77
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 C9H10N4O3S
MW 254.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -2.33

Activity Summary

IC50 6 meas. best 6.05
EC50 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 6.05 5.61 900.0 2
Protein RecA
CHEMBL1741171
 EC50 5.96 5.96 1100.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 5.9 5.9 1259.0 1
Unchecked
CHEMBL612545
 EC50 5.75 5.575 1763.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.38 5.38 4120.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.26 5.26 5510.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.18 5.18 6591.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 4.63 4.63 23650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 900.0 nM 6.05 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649
Protein RecA EC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sphingosine 1-phosphate receptor 4 IC50 = 1259.0 nM 5.9 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Unchecked EC50 = 1763.0 nM 5.75 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 3965.0 nM 5.4 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Trypanosoma brucei brucei IC50 = 4120.0 nM 5.38 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
DNA damage-inducible transcript 3 protein IC50 = 5510.0 nM 5.26 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Heat shock factor protein 1 EC50 = 6591.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Schistosoma mansoni IC50 = 6800.0 nM 5.17 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... 33479649
Sphingosine 1-phosphate receptor 1 IC50 = 23650.0 nM 4.63 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Mycobacterium tuberculosis 17
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
33479649 10.1039/D0MD00062K Schistosoma mansoni 2
- 10.6019/CHEMBL4513149 Escherichia coli 1
33479649 10.1039/D0MD00062K Schistosoma haematobium 1
- 10.6019/CHEMBL4513149 HEK293 1
- 10.6019/CHEMBL4513149 Erythrocyte 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 HepG2 1

Data from ChEMBL 36 via Core Engine