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Compound Detail

CHEMBL4436808

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c1cncc(Nc2nccc(-c3cnn4ncccc34)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436808
Phase Preclinical
Structure Type MOL
InChI Key UZBJHYQBCUJDFZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.32
ALogP
7
HBA
1
HBD
80.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11N7
MW 289.30
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.58

Activity Summary

EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.7 7.7 19.9 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.68 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 20.0 nM 7.7 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... 31846577
Trypanosoma brucei brucei EC50 = 19.95 nM 7.7 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 11
31846577 10.1021/acs.jmedchem.9b01741 Trypanosoma brucei brucei 6
31846577 10.1021/acs.jmedchem.9b01741 Unchecked 3
31846577 10.1021/acs.jmedchem.9b01741 No relevant target 2
31846577 10.1021/acs.jmedchem.9b01741 Cytochrome P450 3A4 2
31846577 10.1021/acs.jmedchem.9b01741 HepG2 1
31846577 10.1021/acs.jmedchem.9b01741 Vascular endothelial growth factor receptor 2 1
31846577 10.1021/acs.jmedchem.9b01741 Mitogen-activated protein kinase 8 1
31846577 10.1021/acs.jmedchem.9b01741 Tyrosine-protein kinase JAK3 1
31846577 10.1021/acs.jmedchem.9b01741 Interleukin-1 receptor-associated kinase 4 1
31846577 10.1021/acs.jmedchem.9b01741 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
31846577 10.1021/acs.jmedchem.9b01741 Mitogen-activated protein kinase kinase kinase kinase 4 1
31846577 10.1021/acs.jmedchem.9b01741 Mitogen-activated protein kinase 1 1
31846577 10.1021/acs.jmedchem.9b01741 Cyclin-dependent kinase 1/cyclin B1 1
31846577 10.1021/acs.jmedchem.9b01741 THP-1 1
31846577 10.1021/acs.jmedchem.9b01741 L6 1
31846577 10.1021/acs.jmedchem.9b01741 Glycogen synthase kinase-3 beta 1
31846577 10.1021/acs.jmedchem.9b01741 CDK4/Cyclin D3 1
31846577 10.1021/acs.jmedchem.9b01741 Cyclin-dependent kinase 2/cyclin E1 1
31846577 10.1021/acs.jmedchem.9b01741 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine