Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4076345

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1nc(C(C)(C)C)cc1C(=O)Nc1cc2nc(-c3ccc(F)c(F)c3)cn2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076345
Phase Preclinical
Structure Type MOL
InChI Key GJZIVESOBPRLOZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.96
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F2N6O
MW 410.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.23

Activity Summary

EC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 6.77 6.77 170.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.16 5.16 6990.0 1
Unchecked
CHEMBL612545
 EC50 4.84 4.84 14500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.007 - Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 170.0 nM 6.77 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 28740614
Trypanosoma brucei brucei EC50 = 6990.0 nM 5.16 Antitrypanosomal activity against Trypanosoma brucei brucei BF427 after 48 hrs b... 28740614
Unchecked EC50 = 14500.0 nM 4.84 Cytotoxicity against human CRL8155 cells after 48 hrs by Alamar Blue-based assay 28740614

Literature References

PubMed DOI Target Context # Activities
28740614 10.1021/acsmedchemlett.7b00202 No relevant target 3
28740614 10.1021/acsmedchemlett.7b00202 Trypanosoma cruzi 2
28740614 10.1021/acsmedchemlett.7b00202 Trypanosoma brucei brucei 2
28740614 10.1021/acsmedchemlett.7b00202 Liver 2
28740614 10.1021/acsmedchemlett.7b00202 Plasma 2
28740614 10.1021/acsmedchemlett.7b00202 Unchecked 1
28740614 10.1021/acsmedchemlett.7b00202 HepG2 1

Data from ChEMBL 36 via Core Engine