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Compound Detail

CHEMBL4470061

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COc1ccc2c(-c3ccnc(N[C@H]4CC[C@H](O)CC4)n3)c(C3CC3)nn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470061
Phase Preclinical
Structure Type MOL
InChI Key VVRVHWYSWLLDBR-HDJSIYSDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.79
ALogP
8
HBA
2
HBD
97.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2
MW 380.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 501.19 nM 6.3 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... 31846577

Literature References

PubMed DOI Target Context # Activities
31846577 10.1021/acs.jmedchem.9b01741 ADMET 3
31846577 10.1021/acs.jmedchem.9b01741 No relevant target 2
31846577 10.1021/acs.jmedchem.9b01741 Trypanosoma brucei brucei 1
31846577 10.1021/acs.jmedchem.9b01741 MRC5 1

Data from ChEMBL 36 via Core Engine