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Compound Detail

CHEMBL2078876

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CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2078876
Phase Preclinical
Structure Type MOL
InChI Key KONPIFGGWNMOKY-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.97
ALogP
7
HBA
1
HBD
82.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O
MW 416.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.01

Activity Summary

IC50 11 meas. best 9.0
EC50 5 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 8.675 1.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.54 8.5267 2.9 3
Calcium-dependent protein kinase 4
CHEMBL2169725
 IC50 8.0 8.0 10.0 1
Plasmodium falciparum
CHEMBL364
 EC50 7.33 6.215 47.0 2
Cryptosporidium parvum
CHEMBL612855
 IC50 7.3 7.3 50.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 6.85 6.85 140.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.4 6.4 400.0 2
Cryptosporidium parvum
CHEMBL612855
 EC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2985.27 ng.hr.mL-1 Mus musculus
AUC 3333.07 ng.hr.mL-1 Mus musculus
CL 0.7 ml/min Mus musculus
Cmax 750.0 nM Mus musculus
T1/2 3.883 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Unchecked IC50 = 1.0 nM 9.0 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1.0 nM 9.0 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 2.9 nM 8.54 Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGK... 27309760
Calmodulin-domain protein kinase 1 IC50 = 3.0 nM 8.52 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 3.0 nM 8.52 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calcium-dependent protein kinase 4 IC50 = 10.0 nM 8.0 Inhibition of Plasmodium falciparum CDPK4 using syntide-2 as substrate by lumine... 29771541
Unchecked IC50 = 20.0 nM 7.7 Inhibition of Toxoplasma gondii CDPK1 34894691
Plasmodium falciparum EC50 = 47.0 nM 7.33 Inhibition of Plasmodium falciparum NF54 exflagellation measured on day 15 post ... 29771541
Cryptosporidium parvum IC50 = 50.0 nM 7.3 AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM) -
Toxoplasma gondii EC50 = 140.0 nM 6.85 Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr... 27309760
Toxoplasma gondii EC50 = 140.0 nM 6.85 Antiparasitic activity against Toxoplasma gondii tachyzoites infected in human f... 34894691
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 400.0 nM 6.4 Inhibition of human ERG 27309760
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 400.0 nM 6.4 Inhibition of hERG 34894691
Cryptosporidium parvum EC50 = 1100.0 nM 5.96 Antiparasitic activity against Nanoluciferase-tagged Cryptosporidium parvum infe... 37276438
Plasmodium falciparum EC50 = 8000.0 nM 5.1 Antiplasmodial activity against Plasmodium falciparum NF54 29771541

Literature References

PubMed DOI Target Context # Activities
27309760 10.1021/acs.jmedchem.6b00760 ADMET 6
27309760 10.1021/acs.jmedchem.6b00760 Unchecked 3
29771541 10.1021/acs.jmedchem.8b00329 Plasmodium falciparum 2
27309760 10.1021/acs.jmedchem.6b00760 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37276438 10.1021/acs.jnatprod.3c00283 Cryptosporidium parvum 1
34894691 10.1021/acs.jmedchem.1c01569 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34894691 10.1021/acs.jmedchem.1c01569 ADMET 1
34894691 10.1021/acs.jmedchem.1c01569 Toxoplasma gondii 1
34894691 10.1021/acs.jmedchem.1c01569 Unchecked 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
27309760 10.1021/acs.jmedchem.6b00760 Rattus norvegicus 1
27309760 10.1021/acs.jmedchem.6b00760 No relevant target 1
27309760 10.1021/acs.jmedchem.6b00760 Toxoplasma gondii 1
24494061 10.1021/ml400315s Unchecked 1
27309760 10.1021/acs.jmedchem.6b00760 HepG2 1
27309760 10.1021/acs.jmedchem.6b00760 Proto-oncogene tyrosine-protein kinase Src 1
27309760 10.1021/acs.jmedchem.6b00760 Calmodulin-domain protein kinase 1 1
29771541 10.1021/acs.jmedchem.8b00329 Calcium-dependent protein kinase 4 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1

Data from ChEMBL 36 via Core Engine