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Compound Detail

CHEMBL4873354

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CCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3n2Cc2ccc(C#N)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873354
Phase Preclinical
Structure Type MOL
InChI Key AISOMPBRWMUYKR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.56
ALogP
6
HBA
2
HBD
77.1
PSA (Ų)
0.35
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 C27H29N5O
MW 439.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.53

Activity Summary

IC50 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.34 6.265 460.0 2
CHO
CHEMBL613853
 IC50 4.85 4.85 14190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 460.0 nM 6.34 Antimalarial activity against asexual blood stage multi drug-resistant Plasmodiu... 33844521
Plasmodium falciparum IC50 = 650.0 nM 6.19 Antimalarial activity against asexual blood stage drug-sensitive Plasmodium falc... 33844521
CHO IC50 = 14190.0 nM 4.85 Cytotoxicity against CHO cells assessed as inhibition of cell viability by MTT a... 33844521

Literature References

PubMed DOI Target Context # Activities
33844521 10.1021/acs.jmedchem.1c00354 Plasmodium falciparum 6
33844521 10.1021/acs.jmedchem.1c00354 Unchecked 1
33844521 10.1021/acs.jmedchem.1c00354 CHO 1
33844521 10.1021/acs.jmedchem.1c00354 ADMET 1

Data from ChEMBL 36 via Core Engine