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Compound Detail

CHEMBL4541614

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Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccn5)cn4n3)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541614
Phase Preclinical
Structure Type MOL
InChI Key WXZFCGRYVWYYTG-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
7
PK Parameters
19
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.85
ALogP
8
HBA
1
HBD
111.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16FN7O2
MW 429.42
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -2.13

Activity Summary

EC50 9 meas. best 7.78
IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 7.78 7.3667 16.6 3
Leishmania donovani
CHEMBL367
 EC50 7.75 7.7333 18.0 3
Trypanosoma cruzi
CHEMBL368
 EC50 7.71 7.1833 19.3 3
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 328669.48 ng.hr.mL-1 Mus musculus
CL 2.0 mL.min-1.kg-1 Mus musculus
Cmax 54400.0 nM Mus musculus
F 34.0 % Mus musculus
Fu 0.127 - Mus musculus
T1/2 1.5 hr Homo sapiens
T1/2 1.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 16.6 nM 7.78 Antitrypanosomal activity against Trypanosoma brucei BF427 after 48 hrs by Alama... 30655955
Leishmania donovani EC50 = 18.0 nM 7.75 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D axenic a... 30703745
Leishmania donovani EC50 = 18.0 nM 7.75 Antileishmanial activity against Leishmania donovani assessed as bacterial growt... 32771798
Trypanosoma cruzi EC50 = 19.3 nM 7.71 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 30655955
Leishmania donovani EC50 = 20.0 nM 7.7 Antiparasitic activity against Leishmania donovani MHOM/ET/67/HU3 (ATCC) infecte... 32667203
Unchecked IC50 = 35.0 nM 7.46 Inhibition of chymotrypsin-like activity of Leishmania tarentolae proteasome bet... 32667203
Trypanosoma brucei EC50 = 70.0 nM 7.16 Antibacterial activity against Trypanosoma brucei Lister 427 bloodstream form af... 30703745
Trypanosoma brucei EC50 = 70.0 nM 7.16 Antileishmanial activity against Trypanosoma brucei assessed as bacterial growth... 32771798
Trypanosoma cruzi EC50 = 120.0 nM 6.92 Antibacterial activity against Trypanosoma cruzi Tulahuen amastigotes expressing... 30703745
Trypanosoma cruzi EC50 = 120.0 nM 6.92 Antileishmanial activity against Trypanosoma cruzi assessed as bacterial growth ... 32771798

Literature References

PubMed DOI Target Context # Activities
30655955 10.1021/acsmedchemlett.8b00498 ADMET 7
30655955 10.1021/acsmedchemlett.8b00498 No relevant target 4
32667203 10.1021/acs.jmedchem.0c00499 ADMET 4
30655955 10.1021/acsmedchemlett.8b00498 Trypanosoma cruzi 4
30703745 10.1016/j.ejmech.2019.01.027 ADMET 3
32667203 10.1021/acs.jmedchem.0c00499 Unchecked 2
30703745 10.1016/j.ejmech.2019.01.027 Peritoneal macrophage 1
32771798 10.1016/j.ejmech.2020.112652 Trypanosoma cruzi 1
32771798 10.1016/j.ejmech.2020.112652 Trypanosoma brucei 1
32771798 10.1016/j.ejmech.2020.112652 Leishmania donovani 1
32667203 10.1021/acs.jmedchem.0c00499 No relevant target 1
32667203 10.1021/acs.jmedchem.0c00499 Leishmania donovani 1
30703745 10.1016/j.ejmech.2019.01.027 NIH3T3 1
30703745 10.1016/j.ejmech.2019.01.027 Trypanosoma cruzi 1
30703745 10.1016/j.ejmech.2019.01.027 Trypanosoma brucei 1
30703745 10.1016/j.ejmech.2019.01.027 Leishmania donovani 1
30655955 10.1021/acsmedchemlett.8b00498 HepG2 1
30655955 10.1021/acsmedchemlett.8b00498 Unchecked 1
30655955 10.1021/acsmedchemlett.8b00498 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine