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Compound Detail

CHEMBL3822898

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CN1CCN(C(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3822898
Phase Preclinical
Structure Type MOL
InChI Key ZKODBOUVDYQRRZ-BQYQJAHWSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.38
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N5O2
MW 479.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.19

Activity Summary

EC50 9 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.68 5.54 2100.0 3
Trypanosoma congolense
CHEMBL4296607
 EC50 5.57 5.375 2700.0 4
Trypanosoma vivax
CHEMBL5209658
 EC50 5.16 5.16 6900.0 1
L6
CHEMBL614793
 EC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 2100.0 nM 5.68 Antiparasitic activity against bloodstream form of tbat1-/- deficient Trypanosom... 34447938
Trypanosoma brucei brucei EC50 = 2700.0 nM 5.57 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei B48... 34447938
Trypanosoma congolense EC50 = 2700.0 nM 5.57 Antitrypanosomal activity against bloodstream form of Trypanosoma congolense mea... 34447938
Trypanosoma congolense EC50 = 4000.0 nM 5.4 Antitrypanosomal activity against bloodstream form of diminazene-resistant Trypa... 34447938
Trypanosoma brucei brucei EC50 = 4300.0 nM 5.37 Antiparasitic activity against wild-type Trypanosoma brucei brucei measured afte... 34447938
Trypanosoma congolense EC50 = 4500.0 nM 5.35 Antitrypanosomal activity against bloodstream form of diminazene-resistant Trypa... 34447938
Trypanosoma congolense EC50 = 6600.0 nM 5.18 Antitrypanosomal activity against bloodstream form of Trypanosoma congolense IL3... 34447938
Trypanosoma vivax EC50 = 6900.0 nM 5.16 Antitrypanosomal activity against Trypanosoma vivax STIB 719 by [3H]-hypoxanthin... 34447938
L6 EC50 = 41000.0 nM 4.39 Cytotoxicity against rat L6 cells assessed as reduction in cell viability measur... 34447938

Literature References

PubMed DOI Target Context # Activities
34447938 10.1039/D1MD00110H Trypanosoma brucei brucei 4
34447938 10.1039/D1MD00110H Trypanosoma congolense 4
34447938 10.1039/D1MD00110H Unchecked 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 Trypanosoma vivax 1
34447938 10.1039/D1MD00110H L6 1
34447938 10.1039/D1MD00110H DNA 1

Data from ChEMBL 36 via Core Engine