lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N)nc3cccnc23)CC1
InChIKey: CNBQIPSGGHCMJO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 244.3, ALogP 0.36, HBA 6, HBD 1, PSA 71.17, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(C3CCCC3)cc2n1
InChIKey: BTBKHELVQIKPDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.41, ALogP 2.28, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)ccc23)C1
InChIKey: MJRWQKDJTQKTMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 297.41, ALogP 2.28, HBA 5, HBD 2, PSA 67.07, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc2c(N3CCNCC3)nc(N)nc2c1
InChIKey: DZIKZBZBMFPKFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 285.4, ALogP 1.92, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C(C)(C)C)ccc23)C1
InChIKey: RXDXCASRBPOFLE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 285.39, ALogP 1.92, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(C3CC3)cc2n1
InChIKey: QJEBESRHAPCDHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)ccc23)C1
InChIKey: ZFCRJYPCIGHGNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CCc1ccc2c(N3CCNCC3)nc(N)nc2c1
InChIKey: OWUAPKLWWUSEPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.34, ALogP 1.18, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CCc1ccc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: QTVJIGDYLBRSJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 257.34, ALogP 1.18, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CCc1ccc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: HUMDXPQUUMTPFD-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 271.37, ALogP 1.57, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C4CC4)ccc23)C1
InChIKey: PLSSBUTVCXDGTH-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 283.38, ALogP 1.89, HBA 5, HBD 2, PSA 67.07, QED 0.9
Compound (SMILES): CCc1cnc2c(N3CCN(C)CC3)nc(N)nc2c1
InChIKey: LRLYLQHAQNEFGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 272.36, ALogP 0.92, HBA 6, HBD 1, PSA 71.17, QED 0.88
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells by competitive kinetic analysis
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells by competitive kinetic analysis
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C#N)cnc23)C1
InChIKey: FKEZNZQUWVVTHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.28, ALogP -0.11, HBA 7, HBD 2, PSA 103.75, QED 0.77
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells by competitive kinetic analysis
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: KICLSPYVVBSUFF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells by competitive kinetic analysis
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C(C)C)cnc23)C1
InChIKey: FZFMJBHAXOKONN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.36, ALogP 1.14, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: NPSDVAVEQMHDSG-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C(C)C)cnc23)C1
InChIKey: VZBVZINFDHFRML-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 286.38, ALogP 1.53, HBA 6, HBD 2, PSA 79.96, QED 0.89
Compound (SMILES): Nn1c(SCc2cccc([N+](=O)[O-])c2)nnc1-c1c[nH]c2ccccc12
InChIKey: VHXJPGHMGIVOQD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to his-tagged Bcl-2 (unknown origin) after 1 hr by ELISA in presence of Bim peptide
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 366.41, ALogP 3.34, HBA 7, HBD 2, PSA 115.66, QED 0.24
Compound (SMILES): O=C(N1CCCCC1)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: ZYOCQEBIBXNOTL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CN(C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1)C1CCCCC1
InChIKey: LLRSVFMJVIEWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at GDH-tagged human TRPA1 receptor expressed in HEK293F cells assessed as increase in intracellular Ca2+ concentration by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: JXXDFUDJQSZDRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: UNKQTJPPVOTIGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CC(=O)c1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: HZICERKKINXMNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 349.39, ALogP 2.66, HBA 6, HBD 0, PSA 80.98, QED 0.68
Compound (SMILES): COC(=O)c1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: RKZPDOBFKFYYCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 365.39, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.66
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(CO)c3)cc2)n1
InChIKey: NIBVVJPNCVELTO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(CO)cc3)cc2)n1
InChIKey: DTPVJZFHADMDNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3O)cc2)n1
InChIKey: OXWGKTYDTVPIJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(O)c3)cc2)n1
InChIKey: ZPTHUPLXPPZCEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 98900 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(O)cc3)cc2)n1
InChIKey: RSBXLZVWVQNZJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)n1
InChIKey: TXOPGRNEWKXQBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnn(C(=O)N(C)C)n2)cc1
InChIKey: SOIUJKBYHYZBPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: UEEUUMWQIRGNHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: RWRQQHHSBMYPDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: DUPKAESIJQIEMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CN(C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: ZJBKQHZALRMFSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: SGPVVHIANGEMSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MPIUVHOJVDFICI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.36
Compound (SMILES): CC(=O)c1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: XUFRBZYFNVHYIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.66, HBA 6, HBD 0, PSA 80.98, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: NMVMWJKPAIJGFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.52
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(CO)c2)cc1
InChIKey: MSRDBZGOOPZTGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(CO)cc2)cc1
InChIKey: JBWIRZAUSVBBCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2O)cc1
InChIKey: UTCOHZDYRNCEOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(O)c2)cc1
InChIKey: ODQAKMDFSMGWEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: MAVYDRYLWFEHAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: SCPXNVQMWMXKRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnnn2C(=O)N(C)C)cc1
InChIKey: CJXLJSBBNYQPFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: DCTITAHEQGKURN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)cc1
InChIKey: ZFZQWFOEVKPGGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)OCc1ccccc1
InChIKey: NKZOGSNXAOKDMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 295.29, ALogP 3.54, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CCOC(=O)Nc1cc2ccccc2oc1=O
InChIKey: RCMHTLFCBZRNAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
Measurement: IC50 = 33380 nM (pChEMBL 4.480000019073486)
Descriptors: MW 233.22, ALogP 2.36, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CC(C)OC(=O)Nc1cc2ccccc2oc1=O
InChIKey: BDMJDPCZOKJISW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 247.25, ALogP 2.75, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CC(C)COC(=O)Nc1cc2ccccc2oc1=O
InChIKey: WJDOZVLLYHCHJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 261.28, ALogP 3, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)OCCBr
InChIKey: DXRNLZNXYJJNAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.12, ALogP 2.74, HBA 4, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)Oc1ccccc1
InChIKey: KQQOQWXKRICGKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 281.27, ALogP 3.4, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4)cnc32)c1
InChIKey: LYMRGNVCFWWSAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.52, ALogP 3.23, HBA 7, HBD 2, PSA 84.31, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)cc1
InChIKey: NKKDRSDFMZYYCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-Jun phosphorylation in rat INS-1 cells after 3 hrs by ELISA
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.01, ALogP 4.87, HBA 6, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NC4CCOC(C)(C)C4)c3)c2)c1
InChIKey: VJVCWOPLMGRPFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 4.05, HBA 5, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(Nc4nc5ccccc5[nH]4)cn3)c2)cc(OC)c1OC
InChIKey: NKUPFLDSPIUZQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.52, ALogP 4.77, HBA 8, HBD 3, PSA 115.32, QED 0.29
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5)ccc43)c2)cc(OC)c1OC
InChIKey: SLHHRPHWICLQNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.55, ALogP 6.05, HBA 7, HBD 2, PSA 86.64, QED 0.27
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)cc(OC)c1OC
InChIKey: AHJILNZMMPJQIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 529, ALogP 6.7, HBA 7, HBD 2, PSA 86.64, QED 0.23
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc1OC
InChIKey: YYMDLFSNIFIZLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.54, ALogP 6.57, HBA 6, HBD 2, PSA 77.41, QED 0.25
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5C)ccc43)c2)cc(OC)c1OC
InChIKey: MVBDZVBTZZFDHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 508.58, ALogP 6.36, HBA 7, HBD 2, PSA 86.64, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)ccc1N1CCOCC1
InChIKey: UWCFTDOISPQXEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.05, ALogP 6.82, HBA 6, HBD 2, PSA 71.42, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)ccc1N1CCOCC1
InChIKey: GLGOXVCJXNJPFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.6, ALogP 6.31, HBA 6, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: CUFBUESSXCZHQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-Jun phosphorylation in rat INS-1 cells after 3 hrs by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.98, ALogP 4.48, HBA 6, HBD 2, PSA 71.42, QED 0.41
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4c(Cl)cccc4Cl)ccc32)c1
InChIKey: BVLMMOAMFUAZEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 510.43, ALogP 5.14, HBA 6, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): COc1ccccc1Nc1ccc2c(cnn2-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1
InChIKey: OHKRUIUXHOQZPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.59, ALogP 4.23, HBA 7, HBD 2, PSA 80.65, QED 0.35
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1
InChIKey: BWKUHMBVECQFLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.55, ALogP 4.36, HBA 6, HBD 2, PSA 71.42, QED 0.37
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: LVURNSYDLIRBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.01, ALogP 4.87, HBA 6, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)c1
InChIKey: YAJKXICRGUNBDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.49, ALogP 6.47, HBA 4, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5C)ccc43)c2)c1
InChIKey: MUYNRPQLJUZJIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.53, ALogP 6.64, HBA 4, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): O=C(NCCO)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: YKQKOWXCFYHZEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-Jun phosphorylation in rat INS-1 cells after 3 hrs by ELISA
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.87, ALogP 4.14, HBA 5, HBD 3, PSA 79.18, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccn4)ccc32)c1
InChIKey: ZIMQBOFMWMIDEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.52, ALogP 3.23, HBA 7, HBD 2, PSA 84.31, QED 0.46
Compound (SMILES): NC(=O)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1
InChIKey: LUZNKSCCMSULRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.37, ALogP 4.01, HBA 4, HBD 2, PSA 72.94, QED 0.59
Compound (SMILES): CN1CCN(CCNC(=O)c2cccc(-n3ncc4cc(Nc5c(Cl)cccc5Cl)ccc43)c2)CC1
InChIKey: SFBKURBOWXSUBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.47, ALogP 5.05, HBA 6, HBD 2, PSA 65.43, QED 0.36
Compound (SMILES): Cc1cccc(Nc2ccc3c(cnn3-c3cccc(C(=O)NCCN4CCN(C5CCC5)CC4)c3)c2)c1Cl
InChIKey: NDZXQUQZWJOGKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 543.12, ALogP 5.63, HBA 6, HBD 2, PSA 65.43, QED 0.3
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)n1
InChIKey: BTSPJELLIHCZLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-n2ncc3cc(Nc4c(Cl)cccc4Cl)ccc32)ccn1
InChIKey: LARBATGPSUALDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 511.41, ALogP 4.53, HBA 7, HBD 2, PSA 84.31, QED 0.38
Compound (SMILES): CN1CCN(CCNC(=O)c2cncc(-n3ncc4cc(Nc5c(Cl)cccc5Cl)ccc43)c2)CC1
InChIKey: FENROWTXXDYDKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.46, ALogP 4.45, HBA 7, HBD 2, PSA 78.32, QED 0.37
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccnc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: JAQYMLHJXIRKSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-Jun phosphorylation in rat INS-1 cells after 3 hrs by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)c1
InChIKey: APHJJJFSEOTNMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): Cc1nc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)cs1
InChIKey: APRCSRZMJCGPNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.46, ALogP 4.3, HBA 6, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cn1cnc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: IALIDEAJOWYECV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2332 nM (pChEMBL 5.630000114440918)
Descriptors: MW 321.41, ALogP 3.26, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sccc12
InChIKey: VQUWVROZMNLFDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)cc12
InChIKey: DOOVOCKWYMYRGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.39, ALogP 4.61, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(Cc3ccccc3)cc12
InChIKey: YCJUYKBUDGJHNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.42, ALogP 4.53, HBA 4, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(CCc3ccccc3)cc12
InChIKey: CDJGHJCXXQGCRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.44, ALogP 4.73, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: KJFGCCBQFGTIJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 342.43, ALogP 4.4, HBA 5, HBD 1, PSA 75.59, QED 0.6
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: HCPSIVGZIXIKOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.45, ALogP 4.41, HBA 6, HBD 1, PSA 84.82, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)c1
InChIKey: XLXCMWODNIWATL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 376.87, ALogP 5.06, HBA 5, HBD 1, PSA 75.59, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)c1
InChIKey: UBDBXZOMLBXFOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 360.42, ALogP 4.54, HBA 5, HBD 1, PSA 75.59, QED 0.58
Compound (SMILES): CC(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: DSUOREHBHQCFIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1772 nM (pChEMBL 5.75)
Descriptors: MW 356.45, ALogP 4.96, HBA 5, HBD 1, PSA 75.59, QED 0.56
Compound (SMILES): C=C(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: BHVPOSFNSGUGIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.44, ALogP 4.87, HBA 5, HBD 1, PSA 75.59, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(C4(c5ccccc5)CC4)sc3n2)c1
InChIKey: JWFFZYKQEFJTQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 610 nM (pChEMBL 6.215000152587891)
Descriptors: MW 368.47, ALogP 4.89, HBA 5, HBD 1, PSA 75.59, QED 0.56