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Compound Detail

CHEMBL1213510

PURFALCAMINE
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N[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213510
Name PURFALCAMINE
Phase Preclinical
Structure Type MOL
InChI Key KRCOMOOXOZSNAJ-AFARHQOCSA-N
4
Targets
11
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
5.01
ALogP
8
HBA
3
HBD
114.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33FN8O
MW 528.64
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.54

Activity Summary

EC50 6 meas. best 6.77
IC50 5 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium-dependent protein kinase 1
CHEMBL1908387
 IC50 8.68 8.285 2.1 2
Unchecked
CHEMBL612545
 IC50 7.77 7.77 17.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.77 6.715 169.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.64 6.64 230.0 2
Toxoplasma gondii
CHEMBL612888
 EC50 6.64 6.51 230.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2600.0 nM Mus musculus
T1/2 3.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium-dependent protein kinase 1 IC50 = 2.1 nM 8.68 Inhibition of Plasmodium falciparum CDPK1 measured after 2 hrs by luciferin base... 36166733
Calcium-dependent protein kinase 1 IC50 = 13.0 nM 7.89 Inhibition of Plasmodium falciparum recombinant CDPK1 expressed in Escherichia c... 29771541
Unchecked IC50 = 17.0 nM 7.77 Inhibition of GST-fused Plasmodium falciparum recombinant CDPK1 expressed in Esc... 18454143
Plasmodium falciparum EC50 = 169.0 nM 6.77 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCB af... 18454143
Plasmodium falciparum EC50 = 178.0 nM 6.75 Antiplasmodial activity against pyrimethamine-resistant Plasmodium falciparum HB... 18454143
Plasmodium falciparum EC50 = 179.0 nM 6.75 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 18454143
Toxoplasma gondii EC50 = 230.0 nM 6.64 Antimicrobial activity against Toxoplasma gondii infected in african green monke... 18454143
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 18454143
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... 29771541
Plasmodium falciparum EC50 = 259.0 nM 6.59 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 af... 18454143
Toxoplasma gondii EC50 = 414.0 nM 6.38 Antimicrobial activity against Toxoplasma gondii infected in african green monke... 18454143

Literature References

PubMed DOI Target Context # Activities
18454143 10.1038/nchembio.87 Unchecked 36
18454143 10.1038/nchembio.87 Plasmodium falciparum 22
18454143 10.1038/nchembio.87 Toxoplasma gondii 14
18454143 10.1038/nchembio.87 Mus musculus 3
18454143 10.1038/nchembio.87 ADMET 2
18454143 10.1038/nchembio.87 CHO 1
18454143 10.1038/nchembio.87 HeLa 1
18454143 10.1038/nchembio.87 Dihydroorotate dehydrogenase 1
18454143 10.1038/nchembio.87 Plasmodium yoelii 1
29771541 10.1021/acs.jmedchem.8b00329 Plasmodium falciparum 1
29771541 10.1021/acs.jmedchem.8b00329 Calcium-dependent protein kinase 1 1
36166733 10.1021/acs.jmedchem.2c00996 Calcium-dependent protein kinase 1 1

Data from ChEMBL 36 via Core Engine