lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIKey: JGLDTVOUIXAPKU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516.65, ALogP 5.76, HBA 5, HBD 4, PSA 113.07, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)c(C)c1
InChIKey: LATBWIWKSPOPNK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.57, ALogP 5.83, HBA 5, HBD 3, PSA 96.86, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)nc1
InChIKey: XBOIUXFGJSZZAR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.53, ALogP 4.92, HBA 6, HBD 3, PSA 109.75, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1
InChIKey: FABCYRRRMWWGRH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.53, ALogP 4.92, HBA 6, HBD 3, PSA 109.75, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)[nH]c3)[nH]n2)cc1
InChIKey: LRKLKILXHVLBOT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.5, ALogP 4.2, HBA 5, HBD 4, PSA 120.49, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(O)nn3)[nH]n2)cc1
InChIKey: PLFCRBVMONXFRP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.49, ALogP 4.01, HBA 7, HBD 4, PSA 133.64, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)n(C)c3)[nH]n2)cc1
InChIKey: RBUCXKUZGLHBPG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.53, ALogP 4.21, HBA 6, HBD 3, PSA 109.63, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)[nH]n2)cc1
InChIKey: QZVGOAWZCDAAFB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.55, ALogP 5.28, HBA 6, HBD 3, PSA 106.09, QED 0.37
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccn4c3)[nH]n2)cc1
InChIKey: RNIUJCMMWSKQLR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.54, ALogP 5.16, HBA 6, HBD 3, PSA 104.93, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4ncccc4c3)[nH]n2)cc1
InChIKey: KQLHECVWPJTIGF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.56, ALogP 6.06, HBA 5, HBD 3, PSA 100.52, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccnc4c3)[nH]n2)cc1
InChIKey: JQSJFFRJYAGFLL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.55, ALogP 5.46, HBA 6, HBD 3, PSA 113.41, QED 0.33
Compound (SMILES): CCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: LUENAZOOIPSKQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 260.36, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CCCN1CCC(c2cn(C)c3cc(F)ccc23)CC1
InChIKey: SKSNWJPZQYVOQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2cn(C)c3ccc(F)cc23)CC1
InChIKey: SJIZZMHCOVMIHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2csc3ccccc23)CC1
InChIKey: LQMGVAPMSDGCMH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2coc3ccccc23)CC1
InChIKey: RPDHXGXUGMGVAU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 243.35, ALogP 4.02, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: RUIFDUVNEYPMGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 29830 nM (pChEMBL 4.53000020980835)
Descriptors: MW 262.33, ALogP 3.56, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCCN1CCC(c2n[nH]c3ccccc23)CC1
InChIKey: FNZNOBSAZSOSGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 5638 nM (pChEMBL 5.25)
Descriptors: MW 243.35, ALogP 3.15, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CCCN1CCC(n2ccc3ccccc32)CC1
InChIKey: GILILHAGYRMOAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 242.37, ALogP 3.69, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CCCN1CCC(n2cnc3ccccc32)CC1
InChIKey: RDQYVBCOPLECDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 243.35, ALogP 3.08, HBA 3, HBD 0, PSA 21.06, QED 0.83
Compound (SMILES): CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: BTJHDQFIFDTGOW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]UK 14.304 from human adrenergic alpha2A receptor
Measurement: Ki = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 293.8, ALogP 3.03, HBA 3, HBD 1, PSA 41.03, QED 0.94
Compound (SMILES): CCCN1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1
InChIKey: HABUIFJVLTUADB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 5182 nM (pChEMBL 5.289999961853027)
Descriptors: MW 307.82, ALogP 3.04, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): CCCN1CCC(N2C(=O)C(=O)c3ccccc32)CC1
InChIKey: ZMHLLOSHNNKANA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)CC1
InChIKey: ZEXVYCCERKFSCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccc3ccccc3c2)CC1
InChIKey: JPFBKWSBTOFTQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2cc3ccccc3s2)CC1
InChIKey: ZSFVXIXYHJMAHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4cncnc4)CC3)c(Cl)cnc2[nH]1
InChIKey: NKTOEINNBIDTOF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.91, ALogP 2.43, HBA 8, HBD 1, PSA 91.65, QED 0.54
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5cncn5C)nc34)CC2)no1
InChIKey: QWRJMSZUKHRINI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.34, ALogP 2.74, HBA 8, HBD 1, PSA 91.9, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)nc34)CC2)no1
InChIKey: FSKWYNFSIPORNW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.89, ALogP 2.63, HBA 8, HBD 1, PSA 91.9, QED 0.55
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: GOTODHLHVSBWDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 426.91, ALogP 2.94, HBA 8, HBD 1, PSA 91.9, QED 0.54
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: CJTVJJOGOYUWJE-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 348.45, ALogP 1.54, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-FUOQNJDISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-KIQACKJLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: XAPJBRQABYEJOX-PWDMQXDWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.51, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: XAPJBRQABYEJOX-UMHPPVOVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.51, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(CC#N)nn1)[C@H]1CC[C@H](C)CC1
InChIKey: MEHDKDKCBBBTSM-YEWWUXTCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.48, ALogP 3.33, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): CC(C)(C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: RZXQRPPFIRFELC-UVFQYZLESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.54, ALogP 4.07, HBA 6, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)[C@H]1CC[C@H](C)CC1
InChIKey: FPOLMOPYGFACGK-QOKNQOGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.52, ALogP 3.82, HBA 6, HBD 1, PSA 83.6, QED 0.85
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: GGFVYKISJPITRX-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.49, ALogP 3.58, HBA 6, HBD 1, PSA 83.6, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCC3)nn2)CC1
InChIKey: INALDMSSMJKKKP-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.47, ALogP 3.4, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: QSSXYXPPWDSHCS-ACJLOTCBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.48, ALogP 3.65, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): C[C@H](C#N)n1cc([C@@H](NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: KXNVRWXNNQCIBG-WBMJQRKESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 343.46, ALogP 3.48, HBA 6, HBD 1, PSA 83.6, QED 0.9
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1NC(=O)CCC(=O)O
InChIKey: STMGMKFOBAHRLB-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.53, ALogP 4.03, HBA 6, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O
InChIKey: KSPFXCDJIGBEQP-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.58, ALogP 4.65, HBA 6, HBD 2, PSA 122.24, QED 0.41
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1NC(=O)CCC(=O)O
InChIKey: FBAFUJWXJUHEKX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.59, ALogP 5.19, HBA 6, HBD 2, PSA 122.24, QED 0.29
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Sc3ccccc32)cc1NC(=O)CCC(=O)O
InChIKey: OGWVPRSTNOOJRU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.58, ALogP 4.5, HBA 7, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2Cc3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O
InChIKey: UNHBRYVOCOAIOX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.54, ALogP 4.01, HBA 7, HBD 2, PSA 131.47, QED 0.46
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Br)cc3)C(=O)[C@@]12C
InChIKey: FNDRJMOUZPAFRV-OBZJUVQRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as reduction in BHQ1 excision from 3'-end of [32P]-labeled oligonucleotide substrate after 20 mins by polyacrilamide gel electrophoresis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 498.33, ALogP 4.44, HBA 7, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: HNCOLMVXXZHGHT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 356.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1
InChIKey: KMVWYPYWHLOVLW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.57, ALogP 5.52, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: RSTJJQONPRJAIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.55, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1
InChIKey: LQGNDHYNCHVOGU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 0, PSA 39.5, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
InChIKey: MNVDCQLMHFFYCU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 332.45, ALogP 4.12, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12
InChIKey: NZFSPDVTABQASR-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 609.53, ALogP 2.86, HBA 7, HBD 3, PSA 132.04, QED 0.34
Compound (SMILES): CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NC[C@@H](O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1
InChIKey: QQODNMGQNZBOAF-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 639.56, ALogP 2.22, HBA 8, HBD 4, PSA 152.27, QED 0.28
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12
InChIKey: SUYKBMCECCINPJ-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1
InChIKey: GWVFJNPANMKQSY-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.96, ALogP 3.26, HBA 5, HBD 3, PSA 94.66, QED 0.48
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F
InChIKey: IGYNNXYCDMNULT-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 481.3, ALogP 3.37, HBA 5, HBD 3, PSA 90.48, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1
InChIKey: LSHDMKHXFDYKLP-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 460.88, ALogP 3.02, HBA 5, HBD 3, PSA 90.48, QED 0.59
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl
InChIKey: IBTMKWBYOYIWBF-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.33, ALogP 3.68, HBA 5, HBD 3, PSA 90.48, QED 0.55
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1
InChIKey: NDXPOARUSJMOJN-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 453.37, ALogP 3.23, HBA 5, HBD 3, PSA 90.48, QED 0.57
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
InChIKey: SKXJKSJHHFLVAP-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.32, ALogP 3.33, HBA 5, HBD 3, PSA 94.66, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: ODKRBJGIPOQDPJ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.91, ALogP 2.99, HBA 5, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2)c1Cl
InChIKey: DLONTNINHYMHFB-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 522.35, ALogP 3.64, HBA 5, HBD 3, PSA 94.66, QED 0.52
Compound (SMILES): Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O
InChIKey: FLTAIVXWWOKLBO-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.35, ALogP 3.35, HBA 6, HBD 2, PSA 83.8, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12
InChIKey: YSQQOGOBORIIMG-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.39, ALogP 3.47, HBA 5, HBD 3, PSA 94.66, QED 0.47
Compound (SMILES): NC(=O)c1c(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)ccc(Cl)c1Cl
InChIKey: MHAQTEBGBYFXKL-CQSZACIVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.41, ALogP 2.57, HBA 6, HBD 4, PSA 137.75, QED 0.35
Compound (SMILES): N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1
InChIKey: KLPJSXVRXSMWBK-GOSISDBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 2.03, HBA 6, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl
InChIKey: PREVLKLSVWYCAY-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.95, ALogP 2.69, HBA 6, HBD 3, PSA 118.45, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: MBMAQWYADJFPMU-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 559.04, ALogP 2.09, HBA 8, HBD 3, PSA 152.59, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: YGYJEYXHZXOPGM-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.48, ALogP 2.87, HBA 7, HBD 3, PSA 128.8, QED 0.38
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4cc(S(C)(=O)=O)ccc34)CC2)c1Cl
InChIKey: LQCZDIMQFUOGJG-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 582.51, ALogP 3.18, HBA 7, HBD 3, PSA 128.8, QED 0.37
Compound (SMILES): O=C1CC2N(CC3CC3)CCC34CC(=O)C1CC23Cc1ccc(O)cc14
InChIKey: WWZJATZYCGKHLQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DHDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 351.45, ALogP 2.61, HBA 4, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4CCC1CC42Cc1ccc(O)cc13
InChIKey: BQPOPACASUDVEO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DHDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 337.46, ALogP 3.43, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C=CC1CC42Cc1ccc(O)cc13
InChIKey: YBGZJSFLDRPPQS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DHDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.45, ALogP 3.21, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C[C@@H](O)C1CC42Cc1ccc(O)cc13
InChIKey: LOXFETCCXNYJIL-UKNOQSLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DHDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.46, ALogP 2.4, HBA 4, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C[C@H](O)C1CC42Cc1ccc(O)cc13
InChIKey: LOXFETCCXNYJIL-JSCXXUSDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DHDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.46, ALogP 2.4, HBA 4, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): c1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1
InChIKey: IYYLEPUUSDIAOB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.44, ALogP 4.47, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): Cc1ccnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc12
InChIKey: CITXJGCYXCNGEY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 339.46, ALogP 4.78, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): Clc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1
InChIKey: VUCBYSIOVDIHHL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.88, ALogP 5.12, HBA 5, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): Fc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1
InChIKey: FJZDAINBGFEFNG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.43, ALogP 4.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): c1cnc2nc(Oc3ccc(OCCN4CCCCC4)cc3)sc2c1
InChIKey: XTCOURRKNYLYQZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.46, ALogP 4.35, HBA 6, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: FLPSMGMQYQHPLM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.49, ALogP 3.06, HBA 7, HBD 1, PSA 90.57, QED 0.66
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: ARTHMYMZKYCXTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 3.95, HBA 7, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): CC(=O)N1CC2CN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: IDNQVNKCKNBLIA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.53, ALogP 3.27, HBA 7, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): CC(=O)N1CC2CC1CN2CCOc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: JADNQJXGBOGYGV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.5, ALogP 3.17, HBA 7, HBD 0, PSA 67.79, QED 0.62
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: XBQCNPXYQLNNGX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.55, ALogP 3.99, HBA 7, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): c1cnc2nc(Oc3ccc(CCN4CCCCC4)cc3)sc2c1
InChIKey: GCTOKCRXXUDFIY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.46, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): NC(=O)C1CCN(CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: PQEJDGLTRPZMQD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.49, ALogP 3.22, HBA 6, HBD 1, PSA 81.34, QED 0.71
Compound (SMILES): O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: XLUUDYWBFNRFSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.11, HBA 6, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): CC(=O)N1CC2CN(CCc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: UHZDKNPNEPIUEY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.53, ALogP 3.44, HBA 6, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): CC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: QRMXENQNOMHOSJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.5, ALogP 3.33, HBA 6, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: KVRXDZGSMIJSDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.55, ALogP 4.16, HBA 6, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: LZLBZTIIVTZXDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 4.07, HBA 6, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC(=O)N1CC2CN(Cc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: MWUSGACKQRXZRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 3.39, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: MYVQRDNUBADNBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.29, HBA 6, HBD 0, PSA 58.56, QED 0.7