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Compound Detail

CHEMBL1459740

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O=C(NCCc1csc(-c2ccccc2)n1)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1459740
Phase Preclinical
Structure Type MOL
InChI Key NQUCRBBKCZQARP-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.92
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FN2OS
MW 326.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.22

Activity Summary

IC50 7 meas. best 6.38
EC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.38 6.325 420.0 2
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.33 6.33 470.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.33 6.33 470.0 1
Unchecked
CHEMBL612545
 EC50 6.28 6.28 531.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.96 5.96 1100.0 1
Leishmania donovani
CHEMBL367
 IC50 4.96 4.96 11000.0 1
L6
CHEMBL614793
 IC50 4.16 4.13 69600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 420.0 nM 6.38 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma... 27548560
Trypanosoma brucei brucei EC50 = 470.0 nM 6.33 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 27102161
Trypanosoma brucei brucei IC50 = 470.0 nM 6.33 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 strain bl... 27548560
Unchecked EC50 = 531.0 nM 6.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Trypanosoma brucei rhodesiense IC50 = 536.0 nM 6.27 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 measure... 27102161
Trypanosoma cruzi IC50 = 1100.0 nM 5.96 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 strain amastigot... 27548560
Leishmania donovani IC50 = 11000.0 nM 4.96 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... 27548560
L6 IC50 = 69600.0 nM 4.16 Cytotoxicity against rat L6 cells measured after 70 hrs by alamar blue staining ... 27102161
L6 IC50 = 79000.0 nM 4.1 Cytotoxicity against rat L6 cells assessed as reduction in cell viability measur... 27548560

Literature References

PubMed DOI Target Context # Activities
27548560 10.1021/acs.jmedchem.6b00442 Trypanosoma cruzi 2
27102161 10.1016/j.bmc.2016.04.006 Unchecked 1
27102161 10.1016/j.bmc.2016.04.006 Trypanosoma brucei rhodesiense 1
27102161 10.1016/j.bmc.2016.04.006 Trypanosoma brucei brucei 1
27102161 10.1016/j.bmc.2016.04.006 L6 1
27548560 10.1021/acs.jmedchem.6b00442 Trypanosoma brucei brucei 1
27548560 10.1021/acs.jmedchem.6b00442 Unchecked 1
27548560 10.1021/acs.jmedchem.6b00442 Trypanosoma brucei rhodesiense 1
27548560 10.1021/acs.jmedchem.6b00442 L6 1
27548560 10.1021/acs.jmedchem.6b00442 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine