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Compound Detail

CHEMBL3415944

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COc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc3nc(N)nc(N)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415944
Phase Preclinical
Structure Type MOL
InChI Key HQYJUGBGJFAACM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.91
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22F3N5O2
MW 469.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.61 4.61 24460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 24460.0 nM 4.61 Antioxidant activity assessed as inhibition of ABTS free radical scavenging acti... 25899334

Literature References

PubMed DOI Target Context # Activities
25899334 10.1016/j.ejmech.2015.04.028 Trypanosoma cruzi 2
25899334 10.1016/j.ejmech.2015.04.028 Plasmodium berghei 2
25899334 10.1016/j.ejmech.2015.04.028 Leishmania mexicana 1
25899334 10.1016/j.ejmech.2015.04.028 Vero 1
25899334 10.1016/j.ejmech.2015.04.028 No relevant target 1

Data from ChEMBL 36 via Core Engine