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Compound Detail

CHEMBL38374

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CN(C)C(=O)c1ccc(Nc2c3ccc(N)cc3nc3cc(N)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38374
Phase Preclinical
Structure Type MOL
InChI Key IXQKRVFWAVISDZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
4.00
ALogP
5
HBA
3
HBD
97.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O
MW 371.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 600.0 nM 6.22 Inhibitory concentration IC50 against Plasmodium falciparum K1 by [3H]hypoxanthi... 8182707

Literature References

PubMed DOI Target Context # Activities
8182707 10.1021/jm00036a014 Jurkat 2
8182707 10.1021/jm00036a014 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine