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Compound Detail

CHEMBL3321975

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CN1C2CCC1CC(c1ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321975
Phase Preclinical
Structure Type MOL
InChI Key RMLVXBBPNNPLBS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
5.06
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N5
MW 401.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.03 6.865 94.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 94.0 nM 7.03 Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... 25007124
Plasmodium falciparum IC50 = 200.0 nM 6.7 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 Unchecked 1

Data from ChEMBL 36 via Core Engine