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Compound Detail

CHEMBL1582997

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Nc1nc(-c2ccccn2)nc(N)c1Cc1c(F)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1582997
Phase Preclinical
Structure Type MOL
InChI Key KTFNZBKMYDBHNZ-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

329.8
MW (Da)
3.09
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.77
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 C16H13ClFN5
MW 329.77
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.49

Activity Summary

IC50 14 meas. best 6.41
EC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.41 6.41 391.0 1
Leishmania donovani
CHEMBL367
 IC50 6.0 5.5 1000.0 4
Unchecked
CHEMBL612545
 EC50 5.93 5.605 1182.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.9 5.8 1258.9 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.7 5.65 1995.3 2
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 5.13 5.13 7402.0 1
HepG2
CHEMBL395
 IC50 4.7 4.7 19952.6 1
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.21 4.21 62230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 391.0 nM 6.41 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Unchecked EC50 = 1182.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma cruzi IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma brucei brucei IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 2511.89 nM 5.6 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma brucei brucei IC50 = 2511.89 nM 5.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Unchecked EC50 = 5251.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 7402.0 nM 5.13 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
HepG2 IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Leishmania donovani IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Serine/threonine-protein phosphatase IC50 = 62230.0 nM 4.21 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine