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Compound Detail

CHEMBL3824266

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Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)NCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3824266
Phase Preclinical
Structure Type MOL
InChI Key SZVUHBSWILSQID-VOTSOKGWSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
4.06
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N5O3
MW 509.61
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.36

Activity Summary

EC50 10 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.26 5.9833 550.0 3
Trypanosoma vivax
CHEMBL5209658
 EC50 6.12 6.12 760.0 1
Trypanosoma congolense
CHEMBL4296607
 EC50 6.06 5.7475 870.0 4
Leishmania donovani
CHEMBL367
 EC50 5.8 5.8 1600.0 1
L6
CHEMBL614793
 EC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 550.0 nM 6.26 Antiparasitic activity against bloodstream form of tbat1-/- deficient Trypanosom... 34447938
Trypanosoma brucei brucei EC50 = 600.0 nM 6.22 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei B48... 34447938
Trypanosoma vivax EC50 = 760.0 nM 6.12 Antitrypanosomal activity against Trypanosoma vivax STIB 719 by [3H]-hypoxanthin... 34447938
Trypanosoma congolense EC50 = 870.0 nM 6.06 Antitrypanosomal activity against bloodstream form of Trypanosoma congolense IL3... 34447938
Trypanosoma congolense EC50 = 1200.0 nM 5.92 Antitrypanosomal activity against bloodstream form of Trypanosoma congolense mea... 34447938
Leishmania donovani EC50 = 1600.0 nM 5.8 Antileishmanial activity against Leishmania donovani MHOM/ET/67:LV82 amastigotes... 34447938
Trypanosoma congolense EC50 = 3100.0 nM 5.51 Antitrypanosomal activity against bloodstream form of diminazene-resistant Trypa... 34447938
Trypanosoma congolense EC50 = 3200.0 nM 5.5 Antitrypanosomal activity against bloodstream form of diminazene-resistant Trypa... 34447938
Trypanosoma brucei brucei EC50 = 3400.0 nM 5.47 Antiparasitic activity against wild-type Trypanosoma brucei brucei measured afte... 34447938
L6 EC50 = 6700.0 nM 5.17 Cytotoxicity against rat L6 cells assessed as reduction in cell viability measur... 34447938

Literature References

PubMed DOI Target Context # Activities
34447938 10.1039/D1MD00110H Unchecked 5
34447938 10.1039/D1MD00110H Trypanosoma brucei brucei 4
34447938 10.1039/D1MD00110H Trypanosoma congolense 4
34447938 10.1039/D1MD00110H No relevant target 4
27349332 10.1016/j.bmcl.2016.06.040 NON-PROTEIN TARGET 1
34447938 10.1039/D1MD00110H Staphylococcus aureus 1
34447938 10.1039/D1MD00110H Enterococcus faecalis 1
34447938 10.1039/D1MD00110H Leishmania donovani 1
34447938 10.1039/D1MD00110H Trypanosoma vivax 1
34447938 10.1039/D1MD00110H L6 1
34447938 10.1039/D1MD00110H DNA 1

Data from ChEMBL 36 via Core Engine