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Compound Detail

CHEMBL3325597

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CN(C(=O)c1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325597
Phase Preclinical
Structure Type MOL
InChI Key XAZOWMVYGFASLH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
4.56
ALogP
5
HBA
0
HBD
74.3
PSA (Ų)
0.49
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 C22H14F3N5O
MW 421.38
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.75

Activity Summary

IC50 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.2 7.2 63.0 1
Plasmodium cynomolgi
CHEMBL613883
 IC50 6.92 6.505 120.0 2
Plasmodium yoelii
CHEMBL612889
 IC50 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.367 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 63.0 nM 7.2 Antiplasmodial activity against schizont blood stage Plasmodium falciparum 25147620
Plasmodium cynomolgi IC50 = 120.0 nM 6.92 Antiplasmodial activity against schizont liver stage Plasmodium cynomolgi 25147620
Plasmodium yoelii IC50 = 160.0 nM 6.8 Antiplasmodial activity against blood stage schizont Plasmodium yoelii 25147620
Plasmodium cynomolgi IC50 = 810.0 nM 6.09 Antiplasmodial activity against hypnozoite liver stage Plasmodium cynomolgi 25147620

Literature References

PubMed DOI Target Context # Activities
25147620 10.1021/ml500244m Plasmodium cynomolgi 2
25147620 10.1021/ml500244m No relevant target 1
25147620 10.1021/ml500244m Plasmodium yoelii 1
25147620 10.1021/ml500244m Plasmodium falciparum 1
25147620 10.1021/ml500244m ADMET 1
25147620 10.1021/ml500244m Liver 1

Data from ChEMBL 36 via Core Engine