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Compound Detail

CHEMBL4874844

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CC(C)(C)NCc1cc(C(C)(C)C)cc(Nc2nc3ccccc3[nH]2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874844
Phase Preclinical
Structure Type MOL
InChI Key BQEDNKLUPUKQRE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.20
ALogP
4
HBA
4
HBD
73.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O
MW 366.51
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.1 6.85 80.0 2
CHO
CHEMBL613853
 IC50 4.52 4.52 30460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antimalarial activity against asexual blood stage drug-sensitive Plasmodium falc... 33844521
Plasmodium falciparum IC50 = 250.0 nM 6.6 Antimalarial activity against asexual blood stage multi drug-resistant Plasmodiu... 33844521
CHO IC50 = 30460.0 nM 4.52 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