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Compound Detail

CHEMBL3321967

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CN1CCN(c2cc3[nH]c(Nc4ccc(C(F)(F)F)cn4)nc3cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321967
Phase Preclinical
Structure Type MOL
InChI Key YTEBIAUDTCMPLV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.87
ALogP
6
HBA
2
HBD
73.0
PSA (Ų)
0.73
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 C17H18F3N7
MW 377.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.54 7.405 29.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 29.0 nM 7.54 Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... 25007124
Plasmodium falciparum IC50 = 54.0 nM 7.27 Antiplasmodial activity against Plasmodium falciparum K1 by SYBR-green based ass... 25007124

Literature References

PubMed DOI Target Context # Activities
25007124 10.1021/jm500715u Plasmodium falciparum 2
25007124 10.1021/jm500715u Liver microsome 2
25007124 10.1021/jm500715u ADMET 2
25007124 10.1021/jm500715u Unchecked 1

Data from ChEMBL 36 via Core Engine