lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCOc3ccccc3)C2)C1=O
InChIKey: BUNKDSQIDUTCFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.59, ALogP 4.31, HBA 6, HBD 0, PSA 76.15, QED 0.29
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccccc3)C2)C1=O
InChIKey: OIDMPIGNWLCSPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 492.62, ALogP 4.7, HBA 6, HBD 0, PSA 76.15, QED 0.26
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: KNBMANAYUGTMMA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 522.64, ALogP 4.71, HBA 7, HBD 0, PSA 85.38, QED 0.23
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: KRTZTABXRLIXPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 547.48, ALogP 5.62, HBA 6, HBD 0, PSA 76.15, QED 0.22
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: GJLNDEKDUVZOPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 561.51, ALogP 6.01, HBA 6, HBD 0, PSA 76.15, QED 0.19
Compound (SMILES): c1ccc(-c2ccccc2COCC2CCCNC2)cc1
InChIKey: WIVOVQLTGHISNR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 281.4, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccc(Cl)cc2)C1=O
InChIKey: YSVMMPOFNJLWKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 559.11, ALogP 5.96, HBA 5, HBD 0, PSA 66.92, QED 0.23
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(CCc2ccccc2)C1=O
InChIKey: LVWYTEIVGDGPOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 538.69, ALogP 5.7, HBA 5, HBD 0, PSA 66.92, QED 0.23
Compound (SMILES): CC(C)N1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIKey: OEGVJZFGLYQAFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.47
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1OC
InChIKey: KCQJXZQJURSHIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 552.67, ALogP 4.72, HBA 8, HBD 0, PSA 94.61, QED 0.2
Compound (SMILES): COc1cccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)c1OC
InChIKey: MPGGWDXJHOKGKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 552.67, ALogP 4.72, HBA 8, HBD 0, PSA 94.61, QED 0.2
Compound (SMILES): CO[C@@H]1C[C@H](OC)C[C@@H](OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)C1
InChIKey: ZVJDGFQQAMPVGR-QYMBAGKLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.64, ALogP 3.05, HBA 8, HBD 0, PSA 94.61, QED 0.35
Compound (SMILES): COc1ccc(CC2CC(=O)N(c3ccccc3C(=O)OCC3CCCN(CCCc4ccccc4)C3)C2=O)cc1
InChIKey: UNYHZMFOWCLOMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 554.69, ALogP 5.32, HBA 6, HBD 0, PSA 76.15, QED 0.24
Compound (SMILES): CCN1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIKey: WTAUAQFVQAAVID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.54, ALogP 3.7, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): O=C(OCC1CCCN(CCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
InChIKey: TZMLAGKVOALJAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 510.63, ALogP 4.92, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): O=C(OCC1=CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
InChIKey: ZAZGMTKMFFNBAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 522.65, ALogP 5.23, HBA 5, HBD 0, PSA 66.92, QED 0.21
Compound (SMILES): c1ccc(CCCN2CCCC(COCc3ccccc3-c3ccccc3)C2)cc1
InChIKey: MWQPUHPRVUSEHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.58, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: JORNXOKVRJXWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): c1ccc(CCCN2CCCC(COCc3cn(Cc4ccccc4-c4ccccc4)nn3)C2)cc1
InChIKey: YUWHVMFEIVGVBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.66, ALogP 5.85, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCC3CCCCC3)C2)C1=O
InChIKey: OHZRRHQRTPHHES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.61, ALogP 4.82, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: PFNXFAJRJKWEML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 519.43, ALogP 4.84, HBA 6, HBD 0, PSA 76.15, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: XEKOCIBSODLFQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.36, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: JVRMUFJCFLXSMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 273.33, ALogP 4.61, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1ccccc1-c1ccccc1
InChIKey: IBWPQZLQBYNOPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.42, ALogP 5.44, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1ccccc1-c1ccccc1
InChIKey: KSAQMCXOLJMWAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1ccncn1)c1ccccc1-c1ccccc1
InChIKey: ZJSHDDCSIOMVTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1-c1ccccc1
InChIKey: JQSZBXMTGMWVRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 323.4, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): O=C(OC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: DVAAHLXTTJERQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.52, ALogP 5.13, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: KEEZUZICKFFRQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: OCFXPYWXJKNERT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.44, ALogP 4.73, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C(OCC1CCN(C(=O)CCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: PLWYKADWBMNMNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: BYPTZPWHXISYDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.53, ALogP 5.61, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)n[nH]1
InChIKey: DQUAQBPYBUZQTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.44, ALogP 3.22, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(OC3CCNCC3)cc2)ccc1=O
InChIKey: XODBQZUDZRJGQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 1.58, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: DWVFWHRZYFWUSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCN)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXUFTKZYJYGMGO-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.61, ALogP -1.17, HBA 12, HBD 7, PSA 215.56, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FLEVIENZILQUKB-XTWQNQIISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant adenosine A1 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 486.53, ALogP -0.12, HBA 11, HBD 4, PSA 174.71, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1C[C@@H](n2cnc3c(N[C@H](CC)Cc4sccc4Cl)ccnc32)[C@H](O)[C@@H]1O
InChIKey: DNPNXAXAKNFJDD-GFOALDQYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 478.02, ALogP 3, HBA 8, HBD 4, PSA 112.3, QED 0.4
Compound (SMILES): COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@@H](O)[C@H]4O)c3n2)CC1
InChIKey: SQJXTUJMBYVDBB-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of 2-[2-(4-amino-3-[125I]iodophenyl)ethylamino]adenosine from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.53, ALogP -0.47, HBA 11, HBD 4, PSA 177.95, QED 0.4
Compound (SMILES): CCn1nnnc1[C@H]1O[C@@H](n2cnc3c(N)nc(N[C@H](CO)Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YAKNGKOPKFBDFK-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5ccccc5)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BWHLYEQTTHPURZ-QLYQVZKDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 660.73, ALogP 0.65, HBA 13, HBD 6, PSA 215.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5ccccc5)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BWHLYEQTTHPURZ-ZOPCGFQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 660.73, ALogP 0.65, HBA 13, HBD 6, PSA 215.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WPQKCNOVLXDKLF-SNPPRPGFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 699.77, ALogP 1.13, HBA 13, HBD 7, PSA 231.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WPQKCNOVLXDKLF-CKDOXDSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 699.77, ALogP 1.13, HBA 13, HBD 7, PSA 231.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NVFHZJAWBNENJM-QCCCUNRSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 614.62, ALogP -1.2, HBA 13, HBD 8, PSA 264.14, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NVFHZJAWBNENJM-QNLLXNTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 614.62, ALogP -1.2, HBA 13, HBD 8, PSA 264.14, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FFIPZTPOXCHWRL-YXIKGXEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 655.72, ALogP -1.42, HBA 13, HBD 10, PSA 288.74, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FFIPZTPOXCHWRL-IIHBFDQCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 655.72, ALogP -1.42, HBA 13, HBD 10, PSA 288.74, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAEBJQAMGQRLES-FFPHBOEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 646.71, ALogP 0.56, HBA 12, HBD 7, PSA 226.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5ccccc5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAEBJQAMGQRLES-IFKFFLRYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 646.71, ALogP 0.56, HBA 12, HBD 7, PSA 226.84, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLFPVNKYLXEKBK-NYPBNXJUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 685.74, ALogP 1.04, HBA 12, HBD 8, PSA 242.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLFPVNKYLXEKBK-OVSGKPRASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 685.74, ALogP 1.04, HBA 12, HBD 8, PSA 242.63, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@@H](Cc5c[nH]cn5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XDBPGTOUWLQGCG-RKMGSRDVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 636.67, ALogP -0.71, HBA 13, HBD 8, PSA 255.52, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)N[C@H](Cc5c[nH]cn5)C(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XDBPGTOUWLQGCG-ZAEDXQPCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 636.67, ALogP -0.71, HBA 13, HBD 8, PSA 255.52, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
InChIKey: NBPOFEKAKURKHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 389.42, ALogP 2.19, HBA 6, HBD 2, PSA 101.78, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
InChIKey: IXWDHUZEVLOPIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 405.41, ALogP 1.89, HBA 7, HBD 2, PSA 111.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)n(C)c1=O
InChIKey: ZMOPRHMQOFJZMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.42, ALogP 1.89, HBA 7, HBD 1, PSA 90.92, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)cc2)cc1
InChIKey: KMYHPJQLQCTSTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.44, ALogP 2.2, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)cc2)cc1
InChIKey: FRBZSQSMEQIVFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 419.44, ALogP 1.9, HBA 8, HBD 1, PSA 100.15, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(NC(=O)c4ccccc4)c3)nc2n(C)c1=O
InChIKey: VNMCXVCQRRKBKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.39, ALogP 1.88, HBA 6, HBD 2, PSA 101.78, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)c2)cc1
InChIKey: JJYXEJHZEXKXAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.42, ALogP 2.19, HBA 6, HBD 2, PSA 101.78, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)c2)cc1
InChIKey: TWEQWAVQEYBESK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.41, ALogP 1.89, HBA 7, HBD 2, PSA 111.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)n(C)c1=O
InChIKey: RPBAHXBCGDMGJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 389.42, ALogP 1.89, HBA 7, HBD 1, PSA 90.92, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)c2)cc1
InChIKey: MTOSPMZJYFQOPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 403.44, ALogP 2.2, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)c2)cc1
InChIKey: GRTPUUQHPHNCNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate after 30 mins by fluorimetry in the presence of MOA-A inhibitor clorgyline
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 419.44, ALogP 1.9, HBA 8, HBD 1, PSA 100.15, QED 0.54
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C
InChIKey: XDAWAGMTCJTDDV-BZAFBGKRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of dexamethasone-induced transcription at GRE after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.54, ALogP 5.48, HBA 4, HBD 1, PSA 63.33, QED 0.61
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C)nc4c3)C[C@@]21C
InChIKey: KDVSANSBFHATHQ-DTBAVYRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of dexamethasone-induced transcription at GRE after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.57, ALogP 5.79, HBA 4, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(CC)nc4c3)C[C@@]21C
InChIKey: PBRBWYQRHGSGKO-QDFBQLGHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of dexamethasone-induced transcription at GRE after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.6, ALogP 6.04, HBA 4, HBD 1, PSA 63.33, QED 0.56
Compound (SMILES): CC#C[C@]1(NC=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C(F)(F)F)nc4c3)C[C@@]21C
InChIKey: WSGANSMSRKUENH-UFWDGWHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of dexamethasone-induced transcription at GRE after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.57, ALogP 6.25, HBA 4, HBD 1, PSA 72.2, QED 0.38
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C(F)(F)F)nc4c3)C[C@@]21C
InChIKey: DBWRTNRVJFYFDM-DAUBMODXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of dexamethasone-induced transcription at GRE after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 495.54, ALogP 6.5, HBA 4, HBD 1, PSA 63.33, QED 0.46
Compound (SMILES): CC#C[C@]1(NC=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C
InChIKey: IXMWYDAQMMZUOZ-DTBAVYRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of dexamethasone-induced transcription at GRE after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.57, ALogP 5.24, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1F
InChIKey: WPKXVUVSLAOMDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 383.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.57
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(F)c1
InChIKey: XCWIGYLTGDZLOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 383.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.57
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)c(F)c1
InChIKey: AZDBSNVIZXWALH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.46, ALogP 5.16, HBA 5, HBD 2, PSA 69.4, QED 0.55
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)cc1F
InChIKey: QUFCVHSAEFLIHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 401.46, ALogP 5.16, HBA 5, HBD 2, PSA 69.4, QED 0.55
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(C(F)(F)F)cc1
InChIKey: VPUIXYNTJOAIDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.47, ALogP 5.9, HBA 5, HBD 2, PSA 69.4, QED 0.46
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1Br
InChIKey: QWHSESLCNQNHOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 444.37, ALogP 5.65, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(Br)c1
InChIKey: MHWMMARRJHYDIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 444.37, ALogP 5.65, HBA 5, HBD 2, PSA 69.4, QED 0.47
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1Cl
InChIKey: HWYNDBVJBUGWCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.92, ALogP 5.54, HBA 5, HBD 2, PSA 69.4, QED 0.52
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(Cl)c1
InChIKey: HYDSNRZWSIEOJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.92, ALogP 5.54, HBA 5, HBD 2, PSA 69.4, QED 0.52
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)cc1
InChIKey: LLWDAJZZTBLYPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.92, ALogP 5.54, HBA 5, HBD 2, PSA 69.4, QED 0.52
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: YTGQDZXZIKBNRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 468.81, ALogP 6.84, HBA 5, HBD 2, PSA 69.4, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1
InChIKey: HCSMRSHIIKPNAK-LSAVBLLPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.66, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1
InChIKey: BLJRIUMEKILZNZ-VJBMBRPKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at GST-tagged BIR3 domain of XIAP using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 428.62, ALogP 2.48, HBA 4, HBD 3, PSA 73.47, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(Cc2ccccc2)C1)C1CCCCC1
InChIKey: OIKYOABFOPRPEZ-YYWHXJBOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 400.57, ALogP 2.05, HBA 4, HBD 3, PSA 73.47, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(CCc2ccccc2)C1)C1CCCCC1
InChIKey: YEYRAODZSYSNEM-NYVOZVTQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.59, ALogP 2.09, HBA 4, HBD 3, PSA 73.47, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(CCCc2ccccc2)C1)C1CCCCC1
InChIKey: DIEJGYBAQUPLIL-VJBMBRPKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 428.62, ALogP 2.48, HBA 4, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1)C1CCCCC1
InChIKey: UNVXHOVOKUNSOF-VDGAXYAQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.55, ALogP 1.69, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)Cc2ccccc2)C1)C1CCCCC1
InChIKey: QBQUBJUVXAGSSR-XJABCFGWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.58, ALogP 1.62, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1)C1CCCCC1
InChIKey: RDFCFNNDGHAMHX-YYWHXJBOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.58, ALogP 2.19, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1
InChIKey: GSHIVNXVDFLKOX-NYVOZVTQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.59, ALogP 2.44, HBA 4, HBD 3, PSA 73.47, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCCc2ccccc2)C1)C1CCCCC1
InChIKey: CHTNLBXSBITESO-OYDLWJJNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.65, ALogP 2.87, HBA 4, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)c2ccccc2)C1)C1CCCCC1
InChIKey: KEUGSWCNZKGYBC-YYWHXJBOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.58, ALogP 2.08, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)Cc2ccccc2)C1)C1CCCCC1
InChIKey: LOYZMWUPYFKNEM-HARLFGEKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.6, ALogP 2.01, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1)C1CCCCC1
InChIKey: CMBAGPSKRGIPPR-NYVOZVTQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.6, ALogP 2.58, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1)C1CCCCC1
InChIKey: OHZBEXNQDNVNLI-VJBMBRPKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.62, ALogP 2.83, HBA 4, HBD 3, PSA 73.47, QED 0.6
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: GDRKISYBEKBJNO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.5, ALogP 3.69, HBA 6, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UINCAURBECEZLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc(-c3ccc(=O)[nH]n3)cn2)CC1
InChIKey: CXZTWVPHXXMUCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 2.08, HBA 5, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)n[nH]1
InChIKey: PNDGEZRNHBDFPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.4, ALogP 2.23, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCCC4)CC3)nc2)n[nH]1
InChIKey: JOPFWTSKQSHMGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 340.43, ALogP 2.62, HBA 5, HBD 1, PSA 71.11, QED 0.93