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Compound Detail

CHEMBL523303

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Oc1c(-c2nnc(Cc3ccc(Cl)cc3)[nH]2)ncc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523303
Phase Preclinical
Structure Type MOL
InChI Key PSAASEUJKQTBSU-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

337.8
MW (Da)
3.36
ALogP
5
HBA
2
HBD
87.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClN5O
MW 337.77
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 6.6
EC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.6 5.8 251.2 4
Leishmania donovani
CHEMBL367
 EC50 6.5 6.5 316.2 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.19 6.19 640.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 6.0 6.0 1000.0 1
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.5 4.5 31622.8 1
THP-1
CHEMBL614245
 EC50 4.5 4.5 31622.8 1
HepG2
CHEMBL395
 IC50 4.4 4.4 39810.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani EC50 = 316.23 nM 6.5 Antileishmanial activity against Leishmania donovani amastigotes infected in hum... 32663005
Human immunodeficiency virus type 1 integrase IC50 = 640.0 nM 6.19 Inhibition of HIV1 recombinant integrase strand transfer activity 19217781
Human immunodeficiency virus EC50 = 1000.0 nM 6.0 Antiviral activity against HIV by pseudo-type HIV assay 19217781
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania donovani IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
THP-1 EC50 = 31622.78 nM 4.5 Toxicity in human THP1 cells assessed as reduction in cell viability 32663005
Sterol 14-alpha demethylase IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
HepG2 IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
32663005 10.1021/acs.jmedchem.0c00705 No relevant target 2
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus type 1 integrase 1
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus 1
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1
32663005 10.1021/acs.jmedchem.0c00705 Leishmania donovani 1
32663005 10.1021/acs.jmedchem.0c00705 THP-1 1
32663005 10.1021/acs.jmedchem.0c00705 ADMET 1
32663005 10.1021/acs.jmedchem.0c00705 Unchecked 1

Data from ChEMBL 36 via Core Engine