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Compound Detail

CHEMBL2441267

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Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441267
Phase Preclinical
Structure Type MOL
InChI Key LHVUZIHFLUPGOR-SAABIXHNSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.29
ALogP
7
HBA
3
HBD
83.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5OS
MW 395.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

IC50 11 meas. best 7.6
Ki 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
 Ki 9.3 9.3 0.5 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Ki 8.7 8.7 2.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 7.7 7.7 19.9 1
Leishmania donovani
CHEMBL367
 IC50 7.6 7.15 25.1 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.6 7.5 25.1 2
Trypanosoma cruzi
CHEMBL368
 IC50 7.5 7.15 31.6 4
HepG2
CHEMBL395
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B Ki = 0.5012 nM 9.3 Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 12... 24900590
Tyrosine-protein kinase ITK/TSK Ki = 1.995 nM 8.7 Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as ... 24900590
Tyrosine-protein kinase Lck Ki = 19.95 nM 7.7 Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substra... 24900590
Leishmania donovani IC50 = 25.12 nM 7.6 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma brucei brucei IC50 = 25.12 nM 7.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 31.62 nM 7.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Trypanosoma cruzi IC50 = 31.62 nM 7.5 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Leishmania donovani IC50 = 39.81 nM 7.4 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 39.81 nM 7.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 50.12 nM 7.3 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
HepG2 IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
24900590 10.1021/ml400206q Aurora kinase B 1
24900590 10.1021/ml400206q Tyrosine-protein kinase Lck 1
24900590 10.1021/ml400206q Tyrosine-protein kinase ITK/TSK 1
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine