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Compound Detail

CHEMBL1795656

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COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4[nH]3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795656
Phase Preclinical
Structure Type MOL
InChI Key WRWBEOKKFSBSLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.67
ALogP
7
HBA
2
HBD
96.0
PSA (Ų)
0.45
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 C24H24N6O2
MW 428.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.51 6.51 310.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.75 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 310.0 nM 6.51 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