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Compound Detail

CHEMBL3321965

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CN1CCN(c2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321965
Phase Preclinical
Structure Type MOL
InChI Key VJLOXBZEJMSLRL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.47
ALogP
5
HBA
2
HBD
60.1
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 C18H19F3N6
MW 376.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.80

Activity Summary

IC50 2 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.09 7.005 82.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 7226.69 ng.hr.mL-1 Plasmodium berghei
AUC 12684.34 ng.hr.mL-1 Plasmodium berghei
AUC 15657.82 ng.hr.mL-1 Plasmodium berghei
Cmax 3300.0 nM Plasmodium berghei
Cmax 5000.0 nM Plasmodium berghei
Cmax 6100.0 nM Plasmodium berghei
T1/2 3.7 hr Plasmodium berghei
T1/2 5.4 hr Plasmodium berghei
T1/2 4.9 hr Plasmodium berghei

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 82.0 nM 7.09 Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... 25007124
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiplasmodial activity against Plasmodium falciparum K1 by SYBR-green based ass... 25007124

Literature References

PubMed DOI Target Context # Activities
25007124 10.1021/jm500715u Plasmodium berghei 15
25007124 10.1021/jm500715u Plasmodium falciparum 2
25007124 10.1021/jm500715u Unchecked 1

Data from ChEMBL 36 via Core Engine