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Compound Detail

CHEMBL4103015

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CC[C@@H]1COCCN1c1cc(-c2cc(OC)c3c(N)n[nH]c3c2)nc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103015
Phase Preclinical
Structure Type MOL
InChI Key VDYIVGTXTWKBGD-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
1.81
ALogP
8
HBA
3
HBD
128.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N7O2
MW 369.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.83

Activity Summary

EC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.16 6.16 691.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 691.83 nM 6.16 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 at 70 hrs... 28189084

Literature References

PubMed DOI Target Context # Activities
28189084 10.1016/j.ejmech.2017.01.040 Trypanosoma brucei brucei 2
28189084 10.1016/j.ejmech.2017.01.040 HepG2 1

Data from ChEMBL 36 via Core Engine