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Compound Detail

CHEMBL1795654

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COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795654
Phase Preclinical
Structure Type MOL
InChI Key GLKJQTNMWJVECB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.82
ALogP
6
HBA
2
HBD
96.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O3
MW 431.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.48 6.48 330.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.8 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 330.0 nM 6.48 Antitrypanosomal activity against Trypanosoma brucei brucei 21507639

Literature References

PubMed DOI Target Context # Activities
21507639 10.1016/j.bmcl.2011.03.097 MDCK 3
21507639 10.1016/j.bmcl.2011.03.097 Trypanosoma brucei brucei 2
21507639 10.1016/j.bmcl.2011.03.097 ADMET 1

Data from ChEMBL 36 via Core Engine