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Compound Detail

CHEMBL4276668

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Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2cc(C)cc(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276668
Phase Preclinical
Structure Type MOL
InChI Key XKGGKCDDIDSNJK-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.01
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.38
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 C26H27N3O4
MW 445.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.57 6.062 27.0 5
Plasmodium berghei
CHEMBL612653
 IC50 5.26 5.26 5550.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 27.0 nM 7.57 Antiplasmodial activity against multidrug-resistant asexual ring stage Plasmodiu... 30245402
Plasmodium falciparum IC50 = 33.0 nM 7.48 Antiplasmodial activity against drug-sensitive asexual ring stage Plasmodium fal... 30245402
Plasmodium berghei IC50 = 5550.0 nM 5.26 Antiplasmodial activity against exo-erythrocytic stage of GFP-Luc-fused Plasmodi... 30245402
Plasmodium falciparum IC50 = 7280.0 nM 5.14 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
Plasmodium falciparum IC50 = 7600.0 nM 5.12 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
Plasmodium falciparum IC50 = 10100.0 nM 5.0 Gametocytocidal activity against synchronized Plasmodium falciparum NF54 mature ... 30245402
Unchecked IC50 = 21390.0 nM 4.67 Cytotoxicity against human HepG2A16 cells expressing GFP-fused CD81 after 48 hrs... 30245402

Literature References

PubMed DOI Target Context # Activities
30245402 10.1016/j.ejmech.2018.09.018 Unchecked 7
30245402 10.1016/j.ejmech.2018.09.018 Plasmodium falciparum 5
30245402 10.1016/j.ejmech.2018.09.018 NFF 1
30245402 10.1016/j.ejmech.2018.09.018 Histone deacetylase 1
30245402 10.1016/j.ejmech.2018.09.018 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine