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Compound Detail

CHEMBL1276549

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CCOc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OCC)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276549
Phase Preclinical
Structure Type MOL
InChI Key XHCWZWDZRBBRFX-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
30
PK Parameters
8
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
7.08
ALogP
7
HBA
4
HBD
129.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30N6O3
MW 546.63
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.61

Activity Summary

IC50 10 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 7.75 6.6014 18.0 7
Leishmania major
CHEMBL612879
 IC50 7.58 7.58 26.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 6.92 6.92 120.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 16398.9 ng.hr.mL-1 Mus musculus
AUC 3061.13 ng.hr.mL-1 Mus musculus
AUC 273.31 ng.hr.mL-1 Mus musculus
AUC 2459.84 ng.hr.mL-1 Mus musculus
AUC 306.11 ng.hr.mL-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 45.0 mL.min-1.kg-1 Mus musculus
Cmax 1680.0 nM Mus musculus
Cmax 400.0 nM Mus musculus
Cmax 20.0 nM Mus musculus
Cmax 4240.0 nM Mus musculus
Cmax 370.0 nM Mus musculus
F 25.0 % Mus musculus
F 9.3 % Mus musculus
F 3.3 % Mus musculus
T1/2 32.0 hr Mus musculus
T1/2 30.0 hr Mus musculus
T1/2 24.0 hr Mus musculus
T1/2 18.0 hr Mus musculus
T1/2 17.0 hr Mus musculus
T1/2 2.0 hr Mesocricetus auratus
T1/2 2.0 hr Mesocricetus auratus
T1/2 1.25 hr Mesocricetus auratus
T1/2 2.0 hr Mus musculus
T1/2 0.7833 hr Mus musculus
T1/2 0.25 hr Mus musculus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 18.0 nM 7.75 Antileishmanial activity against intracellular Leishmania donovani LV82 amastigo... 20368397
Leishmania major IC50 = 26.0 nM 7.58 Antileishmanial activity against intracellular Leishmania major amastigotes 20368397
Leishmania amazonensis IC50 = 120.0 nM 6.92 Antileishmanial activity against intracellular Leishmania amazonensis amastigote... 20368397
Leishmania amazonensis IC50 = 120.0 nM 6.92 Antileishmanial activity against beta-lactamase transfected Leishmania amazonens... 21741248
Leishmania donovani IC50 = 130.0 nM 6.89 Antileishmanial activity against antimony resistant Leishmania donovani AG83-S i... 20368397
Leishmania donovani IC50 = 150.0 nM 6.82 Antileishmanial activity against antimony resistant Leishmania donovani MC4-R in... 20368397
Leishmania donovani IC50 = 160.0 nM 6.8 Antileishmanial activity against antimony resistant Leishmania donovani MC8-R in... 20368397
Leishmania donovani IC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania donovani axenic amastigotes 20368397
Leishmania donovani IC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania donovani axenic amastigotes after 3 ... 21741248
Leishmania donovani IC50 = 4500.0 nM 5.35 Antileishmanial activity against intracellular Leishmania donovani LV82 amastigo... 20368397

Literature References

PubMed DOI Target Context # Activities
20368397 10.1128/aac.00250-10 Mus musculus 83
20368397 10.1128/aac.00250-10 Leishmania donovani 8
20368397 10.1128/aac.00250-10 ADMET 6
20368397 10.1128/aac.00250-10 Liver microsomes 6
20368397 10.1128/aac.00250-10 Leishmania major 1
20368397 10.1128/aac.00250-10 Leishmania amazonensis 1
21741248 10.1016/j.bmc.2011.06.026 Leishmania donovani 1
21741248 10.1016/j.bmc.2011.06.026 Leishmania amazonensis 1

Data from ChEMBL 36 via Core Engine