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Compound Detail

CHEMBL2012958

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Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012958
Phase Preclinical
Structure Type MOL
InChI Key XRXYHTFKWSMTFI-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
25
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.16
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4OS
MW 322.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.79

Activity Summary

IC50 10 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.29 7.9414 5.1 7
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.28 4.28 53000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 703.0 ng.hr.mL-1 Rattus norvegicus
AUC 1500.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1038.0 ng.hr.mL-1 Rattus norvegicus
AUC 359.0 ng.hr.mL-1 Canis lupus familiaris
AUC 328000.0 ng.hr.mL-1 Rattus norvegicus
CL 4.0 mL.min-1.kg-1 Homo sapiens
CL 26.0 mL.min-1.kg-1 Mus musculus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.7 mL.min-1.kg-1 Canis lupus familiaris
CL 5.3 mL.min-1.kg-1 Rattus norvegicus
CL 3.8 mL.min-1.kg-1 Canis lupus familiaris
CL 14.0 mL.min-1.kg-1 Mus musculus
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 12.0 mL.min-1.kg-1 Canis lupus familiaris
CL 0.6 mL.min-1.kg-1 Homo sapiens
CL 5.8 mL.min-1.kg-1 Mus musculus
CL 0.7 mL.min-1.kg-1 Homo sapiens
Cmax 1916.93 nM Rattus norvegicus
Cmax 3443.03 nM Canis lupus familiaris
Cmax 89953.16 nM Rattus norvegicus
F 49.0 % Rattus norvegicus
F 19.0 % Canis lupus familiaris
Fu 0.11 - Homo sapiens
T1/2 0.85 hr Rattus norvegicus
T1/2 0.52 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.07 nM 8.29 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring CRT mutant 24914738
Plasmodium falciparum IC50 = 5.79 nM 8.24 Antiplasmodial activity against Plasmodium falciparum Dd2 24914738
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human rena... 24900364
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human rena... 24900364
Plasmodium falciparum IC50 = 9.94 nM 8.0 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring CYTb-Qi muta... 24914738
Plasmodium falciparum IC50 = 16.2 nM 7.79 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring HSP90 mutant 24914738
Dihydroorotate dehydrogenase IC50 = 40.0 nM 7.4 Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindopheno... 24900364
Unchecked IC50 = 50.0 nM 7.3 Inhibition of Plasmodium falciparum DHODH 31557612
Plasmodium falciparum IC50 = 76.8 nM 7.12 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring DHODH mutant 24914738
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 53000.0 nM 4.28 Inhibition of human ERG expressed in CHOK1 cells by whole cell voltage clamp ass... 24900364

Literature References

PubMed DOI Target Context # Activities
24900364 10.1021/ml200143c Rattus norvegicus 10
24900364 10.1021/ml200143c Canis familiaris 7
24900364 10.1021/ml200143c Salmonella typhimurium 6
24900364 10.1021/ml200143c Plasmodium falciparum 5
24900364 10.1021/ml200143c Plasma 5
24914738 10.1021/jm500535j Plasmodium falciparum 5
24900364 10.1021/ml200143c Liver microsomes 3
24900364 10.1021/ml200143c Liver 3
24900364 10.1021/ml200143c Hepatocyte 3
24900364 10.1021/ml200143c Plasmodium berghei 3
24900364 10.1021/ml200143c Unchecked 2
24900364 10.1021/ml200143c ADMET 2
31557612 10.1016/j.ejmech.2019.111681 Unchecked 1
24900364 10.1021/ml200143c Dihydroorotate dehydrogenase 1
24900364 10.1021/ml200143c Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900364 10.1021/ml200143c Cytochrome P450 2D6 1
24900364 10.1021/ml200143c Cytochrome P450 3A4 1
24900364 10.1021/ml200143c Cytochrome P450 2C19 1
24900364 10.1021/ml200143c Cytochrome P450 2C9 1
24900364 10.1021/ml200143c Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine