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Compound Detail

CHEMBL5078300

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COC1=CC(c2ccc[nH]2)=N/C1=C\c1cc(CCCCC(C)C)c(C)[nH]1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078300
Phase Preclinical
Structure Type MOL
InChI Key UJPAXIJXRWDILU-GNWMQEPYSA-N
Parent Compound CHEMBL5095648
Active Moiety CHEMBL5095648
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
5.39
ALogP
2
HBA
2
HBD
53.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30ClN3O
MW 387.96
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.16

Activity Summary

IC50 5 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.68 8.585 2.1 4
HepG2
CHEMBL395
 IC50 5.83 5.83 1487.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.1 nM 8.68 Antiplasmodial activity against asexual blood stage of multidrug-resistant Plasm... 34111350
Plasmodium falciparum IC50 = 2.1 nM 8.68 Antiplasmodial activity against asexual blood stage of multidrug-resistant Plasm... 34111350
Plasmodium falciparum IC50 = 2.6 nM 8.59 Antiplasmodial activity against asexual blood stage of multidrug-resistant Plasm... 34111350
Plasmodium falciparum IC50 = 4.1 nM 8.39 Antiplasmodial activity against asexual stage of chloroquine-sensitive Plasmodiu... 34111350
HepG2 IC50 = 1487.0 nM 5.83 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 34111350

Literature References

PubMed DOI Target Context # Activities
34111350 10.1021/acs.jmedchem.1c00748 Plasmodium falciparum 4
34111350 10.1021/acs.jmedchem.1c00748 Plasmodium yoelii 4
34111350 10.1021/acs.jmedchem.1c00748 ADMET 3
34111350 10.1021/acs.jmedchem.1c00748 HepG2 1

Data from ChEMBL 36 via Core Engine