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Compound Detail

CHEMBL3259946

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O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3259946
Phase Preclinical
Structure Type MOL
InChI Key WLDDQYVEHGQSBJ-HHHXNRCGSA-N
2
Targets
3
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
5.63
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H21F3N4O2
MW 514.51
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.21

Activity Summary

EC50 2 meas. best 10.77
Kd 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 10.77 10.77 0.0 2
Sterol 14-alpha demethylase
CHEMBL1075110
 Kd 7.11 7.11 77.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16706.14 ng.hr.mL-1 Mus musculus
CL 53.78 mL.min-1.kg-1 Mus musculus
Cmax 3710.0 nM Mus musculus
T1/2 0.3 hr Homo sapiens
T1/2 0.3667 hr Rattus norvegicus
T1/2 0.65 hr Mus musculus
T1/2 0.3 hr Homo sapiens
T1/2 0.3667 hr Rattus norvegicus
T1/2 0.65 hr Mus musculus
T1/2 3.29 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 0.017 nM 10.77 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi CA-I/72 i... 24900854
Trypanosoma cruzi EC50 = 0.017 nM 10.77 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 25101801
Sterol 14-alpha demethylase Kd = 77.0 nM 7.11 Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method 25101801

Literature References

PubMed DOI Target Context # Activities
25101801 10.1021/jm500448u Mus musculus 5
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 Intestine 2
25101801 10.1021/jm500448u Liver microsome 2
25101801 10.1021/jm500448u Unchecked 1
24900854 10.1021/ml500010m Trypanosoma cruzi 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