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Compound Detail

CHEMBL3318810

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Nc1nc2[nH]c(-c3ccc(F)cc3)c(-c3ccccc3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318810
Phase Preclinical
Structure Type MOL
InChI Key CEEQHEMSNLZVSR-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
3.31
ALogP
3
HBA
3
HBD
87.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13FN4O
MW 320.33
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 6.21
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.3 6.3 500.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.21 6.17 610.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 0.17 mL.min-1.g-1 Mus musculus
Fu 0.017 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 500.0 nM 6.3 Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD... 25007262
Trypanosoma brucei brucei IC50 = 610.0 nM 6.21 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... 25007262
Trypanosoma brucei brucei IC50 = 740.0 nM 6.13 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... 25007262

Literature References

PubMed DOI Target Context # Activities
25007262 10.1021/jm500483b Trypanosoma brucei brucei 3
25007262 10.1021/jm500483b Unchecked 1
25007262 10.1021/jm500483b ADMET 1
25007262 10.1021/jm500483b Mus musculus 1
25007262 10.1021/jm500483b Plasma 1

Data from ChEMBL 36 via Core Engine