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Compound Detail

CHEMBL3259944

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O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(F)c2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3259944
Phase Preclinical
Structure Type MOL
InChI Key QLYGOABRPGBQNG-HHHXNRCGSA-N
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
5.49
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H22F2N4O2
MW 496.52
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.23

Activity Summary

EC50 2 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 9.92 9.92 0.1 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3 hr Homo sapiens
T1/2 0.3333 hr Rattus norvegicus
T1/2 0.45 hr Mus musculus
T1/2 0.3 hr Homo sapiens
T1/2 0.3333 hr Rattus norvegicus
T1/2 0.45 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 0.12 nM 9.92 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi CA-I/72 i... 24900854
Trypanosoma cruzi EC50 = 0.12 nM 9.92 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 25101801

Literature References

PubMed DOI Target Context # Activities
25101801 10.1021/jm500448u ADMET 4
25101801 10.1021/jm500448u Trypanosoma cruzi 4
25101801 10.1021/jm500448u Liver 3
24900854 10.1021/ml500010m Liver microsome 2
25101801 10.1021/jm500448u Heart 2
25101801 10.1021/jm500448u Lung 2
25101801 10.1021/jm500448u Liver microsome 2
25101801 10.1021/jm500448u Intestine 2
25101801 10.1021/jm500448u Unchecked 1
24900854 10.1021/ml500010m Trypanosoma cruzi 1
25101801 10.1021/jm500448u Sterol 14-alpha demethylase 1
25101801 10.1021/jm500448u C2C12 1
25101801 10.1021/jm500448u Cytochrome P450 3A4 1
25101801 10.1021/jm500448u Cytochrome P450 2D6 1
25101801 10.1021/jm500448u Cytochrome P450 2C9 1
25101801 10.1021/jm500448u Cytochrome P450 1A2 1
24900854 10.1021/ml500010m Cytochrome P450 3A4 1
24900854 10.1021/ml500010m Cytochrome P450 2D6 1
24900854 10.1021/ml500010m Cytochrome P450 2C9 1
24900854 10.1021/ml500010m Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine