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Compound Detail

CHEMBL4288073

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CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288073
Phase Preclinical
Structure Type MOL
InChI Key JTNPPBWUGMMLKQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.43
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.47
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 C23H30N4O4
MW 426.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.96 6.37 11.0 5
Plasmodium berghei
CHEMBL612653
 IC50 6.04 6.04 910.0 1
NFF
CHEMBL614198
 IC50 5.35 5.35 4480.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 11900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antiplasmodial activity against drug-sensitive asexual ring stage Plasmodium fal... 30245402
Plasmodium falciparum IC50 = 14.0 nM 7.85 Antiplasmodial activity against multidrug-resistant asexual ring stage Plasmodiu... 30245402
Plasmodium berghei IC50 = 910.0 nM 6.04 Antiplasmodial activity against exo-erythrocytic stage of GFP-Luc-fused Plasmodi... 30245402
Plasmodium falciparum IC50 = 2720.0 nM 5.57 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
Plasmodium falciparum IC50 = 4410.0 nM 5.36 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
NFF IC50 = 4480.0 nM 5.35 Cytotoxicity against human NFF cells 30245402
Plasmodium falciparum IC50 = 7690.0 nM 5.11 Gametocytocidal activity against synchronized Plasmodium falciparum NF54 mature ... 30245402
Unchecked IC50 = 11900.0 nM 4.92 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 6
30245402 10.1016/j.ejmech.2018.09.018 Histone deacetylase 1
30245402 10.1016/j.ejmech.2018.09.018 NFF 1
30245402 10.1016/j.ejmech.2018.09.018 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine