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Compound Detail

CHEMBL5612025

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Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCOc4ccccc43)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612025
Phase Preclinical
Structure Type MOL
InChI Key UWJGZXWQIWNGMI-UHFFFAOYSA-N
1
Targets
14
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.41
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O2
MW 390.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

EC50 14 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.86 7.0964 13.9 14

Pharmacokinetic Data

Parameter Value Units Species
CL 206.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 13.9 nM 7.86 Antiplasmodial activity against ring stage of Plasmodium falciparum 3D7 expressi... 39024967
Plasmodium falciparum EC50 = 46.0 nM 7.34 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum NF54 i... 39024967
Plasmodium falciparum EC50 = 47.6 nM 7.32 Antiplasmodial activity against ring stage of Plasmodium falciparum 3D7 expressi... 39024967
Plasmodium falciparum EC50 = 79.0 nM 7.1 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 88.0 nM 7.06 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in erythrocyt... 39024967
Plasmodium falciparum EC50 = 89.0 nM 7.05 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Cam3.1... 39024967
Plasmodium falciparum EC50 = 91.0 nM 7.04 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 101.0 nM 7.0 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 105.0 nM 6.98 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 104.0 nM 6.98 Antiplasmodial activity against multidrig-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 114.0 nM 6.94 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum 7G8 in... 39024967
Plasmodium falciparum EC50 = 119.0 nM 6.92 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum TM90-C... 39024967
Plasmodium falciparum EC50 = 130.0 nM 6.89 Antiplasmodial activity against asexual blood stage of Plasmodium falciparum 3D7... 39024967
Plasmodium falciparum EC50 = 134.0 nM 6.87 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 39024967

Literature References

PubMed DOI Target Context # Activities
39024967 10.1016/j.ejmech.2024.116677 Plasmodium falciparum 16
39024967 10.1016/j.ejmech.2024.116677 ADMET 2
39024967 10.1016/j.ejmech.2024.116677 No relevant target 2
39024967 10.1016/j.ejmech.2024.116677 HepG2 1
39024967 10.1016/j.ejmech.2024.116677 Unchecked 1

Data from ChEMBL 36 via Core Engine