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Compound Detail

CHEMBL4159210

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N#Cc1ccc(N2CCC(NCCC(O)c3ccc(F)c4ccccc34)CC2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159210
Phase Preclinical
Structure Type MOL
InChI Key ICBCMRVLCSBRDH-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
5.30
ALogP
4
HBA
2
HBD
59.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25BrFN3O
MW 482.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 4 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.16 6.89 70.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 70.0 nM 7.16 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiplasmodial activity against Plasmodium falciparum D6 after 72 hrs by MSF ass... 29754074
Plasmodium falciparum IC50 = 150.0 nM 6.82 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum C235 a... 29754074
Plasmodium falciparum IC50 = 220.0 nM 6.66 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074

Literature References

PubMed DOI Target Context # Activities
29754074 10.1016/j.ejmech.2018.04.038 Salmonella typhimurium 36
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium falciparum 4
29754074 10.1016/j.ejmech.2018.04.038 Unchecked 4
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium berghei 2
29754074 10.1016/j.ejmech.2018.04.038 HSP90 2

Data from ChEMBL 36 via Core Engine