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Compound Detail

CHEMBL4228626

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CCCCCCCCCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228626
Phase Preclinical
Structure Type MOL
InChI Key NESPSWHEINWBTQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
6.27
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N3O
MW 405.59
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 49000.0 nM 4.31 Antiparasitic activity against tachyzoite stage of Toxoplasma gondii expressing ... 29598911

Literature References

PubMed DOI Target Context # Activities
29598911 10.1016/j.bmcl.2018.03.036 Toxoplasma gondii 2
29598911 10.1016/j.bmcl.2018.03.036 HFF 1
29598911 10.1016/j.bmcl.2018.03.036 ADMET 1

Data from ChEMBL 36 via Core Engine