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Compound Detail

CHEMBL5613620

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Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCOc4ccncc43)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613620
Phase Preclinical
Structure Type MOL
InChI Key IFUHGGWHUVTOFZ-UHFFFAOYSA-N
2
Targets
18
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.81
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O2
MW 391.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

EC50 18 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 9.1 8.1824 0.8 17
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 4.78 4.78 16700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 116.0 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 = 0.8 nM 9.1 Antiplasmodial activity against ring stage of Plasmodium falciparum 3D7 expressi... 39024967
Plasmodium falciparum EC50 = 2.7 nM 8.57 Antiplasmodial activity against ring stage of Plasmodium falciparum 3D7 expressi... 39024967
Plasmodium falciparum EC50 = 3.0 nM 8.52 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum NF54 i... 39024967
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in erythrocyt... 39024967
Plasmodium falciparum EC50 = 5.0 nM 8.3 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 6.0 nM 8.22 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 6.0 nM 8.22 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 6.0 nM 8.22 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Cam3.1... 39024967
Plasmodium falciparum EC50 = 6.8 nM 8.17 Antiplasmodial activity against Plasmodium falciparum Dd2-B2 assessed as inhibit... 39024967
Plasmodium falciparum EC50 = 7.0 nM 8.15 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 7.0 nM 8.15 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum TM90-C... 39024967
Plasmodium falciparum EC50 = 7.0 nM 8.15 Antiplasmodial activity against multidrig-resistant Plasmodium falciparum Dd2 ha... 39024967
Plasmodium falciparum EC50 = 8.0 nM 8.1 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum 7G8 in... 39024967
Plasmodium falciparum EC50 = 9.0 nM 8.05 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 39024967
Plasmodium falciparum EC50 = 16.0 nM 7.8 Antiplasmodial activity against asexual blood stage of Plasmodium falciparum 3D7... 39024967
Plasmodium falciparum EC50 = 28.3 nM 7.55 Antiplasmodial activity against drug-resistant recrudescent Plasmodium falciparu... 39024967
Plasmodium falciparum EC50 = 37.5 nM 7.43 Antiplasmodial activity against drug-resistant recrudescent Plasmodium falciparu... 39024967
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 16700.0 nM 4.78 Inhibition of hERG expressed in CHO cells by patch clamp method 39024967

Literature References

PubMed DOI Target Context # Activities
39024967 10.1016/j.ejmech.2024.116677 Plasmodium falciparum 25
39024967 10.1016/j.ejmech.2024.116677 ADMET 5
39024967 10.1016/j.ejmech.2024.116677 Unchecked 5
39024967 10.1016/j.ejmech.2024.116677 No relevant target 2
39024967 10.1016/j.ejmech.2024.116677 Cytochrome P450 1A2 2
39024967 10.1016/j.ejmech.2024.116677 Cytochrome P450 2C19 2
39024967 10.1016/j.ejmech.2024.116677 Cytochrome P450 2C9 2
39024967 10.1016/j.ejmech.2024.116677 Cytochrome P450 2D6 2
39024967 10.1016/j.ejmech.2024.116677 Cytochrome P450 3A4 2
39024967 10.1016/j.ejmech.2024.116677 HepG2 1
39024967 10.1016/j.ejmech.2024.116677 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine