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Compound Detail

CHEMBL5613389

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COc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613389
Phase Preclinical
Structure Type MOL
InChI Key DITDUDHIMHOXLC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
4.63
ALogP
5
HBA
1
HBD
69.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O2
MW 378.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2300.0 nM 5.64 Antiplasmodial activity against asexual blood stage of Plasmodium falciparum 3D7... 39024967

Literature References

PubMed DOI Target Context # Activities
39024967 10.1016/j.ejmech.2024.116677 Plasmodium falciparum 1
39024967 10.1016/j.ejmech.2024.116677 HepG2 1

Data from ChEMBL 36 via Core Engine