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Compound Detail

CHEMBL5431376

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CO/N=C(\C)c1ccc2c(c1)c1cc(/C(C)=N/OC)ccc1n2CCNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431376
Phase Preclinical
Structure Type MOL
InChI Key PDHLVLSYTMZFSK-ZZZAPRPPSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.53
ALogP
6
HBA
1
HBD
60.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O2
MW 394.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.64

Activity Summary

EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 180.0 nM 6.75 Antitrypanosomal activity against Trypanosoma brucei Lister 427 assessed as para... 36695630

Literature References

PubMed DOI Target Context # Activities
36695630 10.1021/acs.jmedchem.2c01767 ADMET 3
36695630 10.1021/acs.jmedchem.2c01767 Trypanosoma brucei 1
36695630 10.1021/acs.jmedchem.2c01767 No relevant target 1

Data from ChEMBL 36 via Core Engine