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Compound Detail

CHEMBL4578045

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O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(F)cc4)cn3n2)c1)N1CCC(F)(F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578045
Phase Preclinical
Structure Type MOL
InChI Key HWGWDPGUMGLNIX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
4.61
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F4N6O
MW 456.40
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.92

Activity Summary

EC50 2 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 7.29 7.29 50.8 1
Trypanosoma cruzi
CHEMBL368
 EC50 7.09 7.09 81.2 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0343 - 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 = 50.8 nM 7.29 Antitrypanosomal activity against Trypanosoma brucei BF427 after 48 hrs by Alama... 30655955
Trypanosoma cruzi EC50 = 81.2 nM 7.09 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 30655955

Literature References

PubMed DOI Target Context # Activities
30655955 10.1021/acsmedchemlett.8b00498 ADMET 3
30655955 10.1021/acsmedchemlett.8b00498 No relevant target 3
30655955 10.1021/acsmedchemlett.8b00498 Trypanosoma cruzi 1
30655955 10.1021/acsmedchemlett.8b00498 Trypanosoma brucei 1
30655955 10.1021/acsmedchemlett.8b00498 Unchecked 1
30655955 10.1021/acsmedchemlett.8b00498 HepG2 1

Data from ChEMBL 36 via Core Engine