lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 8999.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5300.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as dissociation constant
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12.24 nM (pChEMBL 7.909999847412109)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 311.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 200.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to recombinant human JAK1 kinase domain by fluorescence polarization assay
Measurement: Kd = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to recombinant human JAK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to recombinant human JAK3 kinase domain by fluorescence polarization assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to recombinant human TYK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 3714 nM (pChEMBL 5.429999828338623)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated erythropoietin-induced STAT5 phosphorylation in human TF-1 cells pretreated for 60 mins followed by erythropoietin addition and measured after 15 mins by pacific orange/pacific blue NHS esters based Beckmann coulter flow cytometer
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged JAK2 (unknown origin) expressed in insect cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1469.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-V617F mutant in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1469.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1469.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1469.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK-2 in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2V617F in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 381.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 381.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK-2 in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 381.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2V617F in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 381.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 6607.9 nM (pChEMBL 5.179999828338623)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 6607.9 nM (pChEMBL 5.179999828338623)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK-2 in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 6607.9 nM (pChEMBL 5.179999828338623)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2V617F in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 6607.9 nM (pChEMBL 5.179999828338623)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1660.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1660.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK-2 in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1660.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2V617F in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1660.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1779.3 nM (pChEMBL 5.75)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1779.3 nM (pChEMBL 5.75)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK-2 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1779.3 nM (pChEMBL 5.75)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2V617F in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1779.3 nM (pChEMBL 5.75)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Acetyl-Histone Binding Assay: Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150 mM NaCl, 0.1% w/v BSA, and 0.01% w/v Tween□ 20 at pH 7.5 and allowed to equilibrate to room temperature prior to addition to plates. After addition of Alpha beads to master solutions, all subsequent steps were performed in low light conditions. A 2× solution of components with final concentrations of BRD4.1 at 80 nM, Ni-coated Acceptor Bead at 25 jag/ml, and 80 nM biotinylated H4-tetra acetyl was added in 10 μL to 384-well plates (AlphaPlate-384, PerkinElmer, USA). Biotinylated peptide for BRD4.1 was synthesized in-house on a CEM Liberty 9008005 microwave peptide synthesizer: H4-tetra acetyl, biotin-PEG2-SGRGKacGGKacGLGKacGGAKacRHRKCOOH. Addition to wells was performed with either a multichannel pipet (for optimization experiments) or a Biotek EL406 liquid handler. After a 1000-rpm spin-down for 1 minute, 100 nL of the solutions of the compounds of the invention from stock plates were added by pin transfer using a Janus Workstation (PerkinElmer, USA). The streptavidin-coated donor beads (25 μg/ml final) were added as with previous solution in a 2×, 10 μL volume. Following this addition, the plates were sealed with foil to block light exposure and to prevent evaporation. The plates were spun down again at 1000 rpm for 1 minute. Next, the plates were incubated in the room with the plate reader (for temperature equilibration) for 1.5 hour prior to reading the assay. AlphaScreen□ measurements were performed on an Envision 2104 (PerkinElmer, USA) utilizing the manufacturer's protocol.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret /Nuclear receptor coactivator 4 fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13772
Assay: Inhibition of NcoA4/RET (unknown origin) autophoshorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1
InChIKey: IKEBXOQTSPUHRL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.89, ALogP 5.75, HBA 4, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: LJZFYKYOXOCPDD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 501.53, ALogP 6.18, HBA 5, HBD 1, PSA 76.49, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: ZIMHQMXADUASSG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 471.5, ALogP 6.81, HBA 4, HBD 0, PSA 56.26, QED 0.32
Compound (SMILES): CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: HRXRTZUZVWAYOB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.53, ALogP 7.21, HBA 4, HBD 0, PSA 56.26, QED 0.29
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)(C)O)c2)c1
InChIKey: UCPCLSOVORSWOU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.58, ALogP 6.96, HBA 5, HBD 1, PSA 76.49, QED 0.28
Compound (SMILES): COCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: PLHRETMILCOKED-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.55, ALogP 6.83, HBA 5, HBD 0, PSA 65.49, QED 0.24
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)cc2)c1)C(=O)O
InChIKey: RFXPTDCSTGUROQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc([N+](=O)[O-])c2)c1)C(=O)O
InChIKey: JQRAIGBULJUZQZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 355.18, ALogP 3.52, HBA 4, HBD 2, PSA 106.46, QED 0.63
Compound (SMILES): O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O
InChIKey: PKUBUISBQRXXEJ-HQMCVCOQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.07, ALogP 4.09, HBA 6, HBD 3, PSA 116.86, QED 0.25
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: SQVBZWHGFBQRIR-WAVHTBQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 292.3, ALogP 2.24, HBA 5, HBD 4, PSA 99.74, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HJWGMEHOJPIGHZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCOc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PSJFLWGMIOSZTL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.31, ALogP 2.94, HBA 5, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O
InChIKey: AGSOOCUNMTYPSE-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.25, ALogP 0.44, HBA 6, HBD 4, PSA 156.11, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCC(=O)NCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LNVHCNNRGWYUPV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.37, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc([N+](=O)[O-])cc2)c1)C(=O)O
InChIKey: VPRDDEXOIBZFER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 355.18, ALogP 3.52, HBA 4, HBD 2, PSA 106.46, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QQKFLUBSTABOJV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.37, ALogP 4, HBA 4, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccccc2-c2nnn[nH]2)c1)C(=O)O
InChIKey: HPJPOELCYUAXOI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.22, ALogP 2.79, HBA 5, HBD 3, PSA 117.78, QED 0.63
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(-c3nnn[nH]3)c2)c1)C(=O)O
InChIKey: LRMSVXGHFASGAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 378.22, ALogP 2.79, HBA 5, HBD 3, PSA 117.78, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
InChIKey: MNKJDIFJOOLBQY-NXVVXOECSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.32, ALogP 2.62, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2C1=O
InChIKey: XWJPREXBPVOJLG-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.06, ALogP 4.09, HBA 5, HBD 2, PSA 101.34, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: APXVOEZTGMASLV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.37, ALogP 4.24, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): NC(Cc1cccc(-c2ccccc2C(=O)O)c1)C(=O)O
InChIKey: YUTADGZYDHEORF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.01, HBA 3, HBD 3, PSA 100.62, QED 0.78
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(-c3nnn[nH]3)cc2)c1)C(=O)O
InChIKey: GVTLEOFZXYYHFP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.22, ALogP 2.79, HBA 5, HBD 3, PSA 117.78, QED 0.63
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(C(=O)O)s2)c1)C(=O)O
InChIKey: ARDGAYSKDMGALL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 360.22, ALogP 3.37, HBA 4, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2C1=O
InChIKey: QNLKGIOUQFRMFN-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.16, ALogP 3.33, HBA 5, HBD 2, PSA 101.34, QED 0.44
Compound (SMILES): C=CCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCC=C)cc2)cc1.[Cl-].[Cl-]
InChIKey: DLYAQWUSRBFQAZ-UHFFFAOYSA-L
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 462.77, ALogP 7.88, HBA 0, HBD 0, PSA 7.76, QED 0.1
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCSc2ccc(Cl)c(Cl)c2)cc1
InChIKey: VKTZYQSTVSGVEC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.38, ALogP 3.65, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): NC(Cc1cccc(Cc2ccccc2C(=O)O)c1)C(=O)O
InChIKey: IMEKNVBGLIXWCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 1.93, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): NC(Cc1cccc(Cc2cccc(C(=O)O)c2)c1)C(=O)O
InChIKey: SRKPSRMQUATEGL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.33, ALogP 1.93, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3C1=O)C(=O)N2
InChIKey: DZLPPYFWEOZTEY-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.18, ALogP 3, HBA 4, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\O)C(=O)N2
InChIKey: ZUHQZWUNPUTPQX-WQGZHNTLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 3, HBA 5, HBD 4, PSA 99.74, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CJZCJYPUCACIAU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.4, ALogP 3.32, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: FKDIDCUKBIATHN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.34, ALogP 3.69, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HUACKZIZFZPSFP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIKey: DQBPGZXXICPELN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]IMPY binding to amyloid beta (1 to 42) aggregates (unknown origin) by gamma counting
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 391.21, ALogP 4.07, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): NC(Cc1cccc(Cc2ccc(C(=O)O)cc2)c1)C(=O)O
InChIKey: FMEJMLGDYSKABO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 1.93, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): N[C@@H](Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIKey: MWBSOXIHLRVCIK-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 285.3, ALogP 2.01, HBA 3, HBD 3, PSA 100.62, QED 0.78
Compound (SMILES): CC(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)C)cc2)cc1.[Cl-].[Cl-]
InChIKey: MQXSFKDREZHOCB-UHFFFAOYSA-L
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 466.8, ALogP 8.04, HBA 0, HBD 0, PSA 7.76, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIKey: KNMAPMDCUMPTBE-NSCUHMNNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.33, ALogP 3.57, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: MKWNWKZQPHCTJB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.36, ALogP 3.36, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): NC(Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIKey: MWBSOXIHLRVCIK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-kainate from rat recombinant GluK3 receptor expressed in baculovirus infected insect Sf9 cell membranes after 60 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.01, HBA 3, HBD 3, PSA 100.62, QED 0.78
Compound (SMILES): NC(Cc1cccc(-c2ccc(C(=O)O)cc2)c1)C(=O)O
InChIKey: ZRPVOFOKCMNDDH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.01, HBA 3, HBD 3, PSA 100.62, QED 0.78
Compound (SMILES): NC(Cc1cccc(-c2cccc(CC(=O)O)c2)c1)C(=O)O
InChIKey: NZEVOFHNVINPTO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 1.94, HBA 3, HBD 3, PSA 100.62, QED 0.76