lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC(O)CN2CCCCC2)c1
InChIKey: ASPDVKYIJNFYNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 408.5, ALogP 4.24, HBA 6, HBD 1, PSA 67.96, QED 0.6
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.O=C(O)CC(=O)O
InChIKey: WSOJPONPRRYBKN-ANQQBNRBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C(O)CCCC(=O)O
InChIKey: SOMFEEKMGGVOES-WPWIBRCCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WQUHETNOAMEEKO-IGXJBCQUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 569.87, ALogP 7.91, HBA 3, HBD 3, PSA 86.63, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AONDLOZBRPFGHR-YVKVUSPHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 698, ALogP 9.11, HBA 5, HBD 3, PSA 130, QED 0.1
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.O=C(O)CCCC(=O)O
InChIKey: SRWCREHCPFXPFT-ANQQBNRBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.O=C(O)CCCC(=O)O
InChIKey: OKPOLLFGDDBIOA-RLFONNADSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: GFPQCZLWUPCRME-JOCHJYFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 393.53, ALogP 2.58, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: GFPQCZLWUPCRME-QFIPXVFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 393.53, ALogP 2.58, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): O=C(CNCc1ccccc1)NCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: TUTPYKJPJOGRFY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.53, ALogP 2.8, HBA 4, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H]1CCCN1Cc1ccccc1
InChIKey: KJPCGUJVFBDVPE-AREMUKBSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.62, ALogP 4.02, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): c1ccc(CN2CCC[C@@H]2CNCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: HKUDAVITUGUQGG-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.61, ALogP 4.15, HBA 4, HBD 1, PSA 27.74, QED 0.65
Compound (SMILES): O=C(OCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIKey: DUKUSQZYMOMRHM-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 434.58, ALogP 4.11, HBA 5, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): c1ccc(CN2CCC[C@@H]2COCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: SKYILIFVZPTOLI-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.6, ALogP 4.58, HBA 4, HBD 0, PSA 24.94, QED 0.58
Compound (SMILES): C(=C[C@H]1CCCN1Cc1ccccc1)CCCN1CCC2(CC1)NCc1ccccc12
InChIKey: LSDFJSYOCQOIOD-SANMLTNESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.63, ALogP 5.08, HBA 3, HBD 1, PSA 18.51, QED 0.5
Compound (SMILES): O=C(NCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)[C@H]1CCCN1Cc1ccccc1
InChIKey: RUVSOOUPCWXGOS-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 2.59, HBA 5, HBD 2, PSA 67.92, QED 0.57
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-DEOSSOPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): CCn1c(=O)n(C2CCN(CCCNC(=O)[C@H]3CCCN3Cc3ccccc3)CC2)c2ccccc21
InChIKey: SDNDZFFAQNCHOA-HHHXNRCGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.66, ALogP 3.63, HBA 6, HBD 1, PSA 62.51, QED 0.47
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=O)CC2)c(OC)c1OC.Cl
InChIKey: LTSTWEOLUSYYSC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 520.61, ALogP 0.09, HBA 8, HBD 3, PSA 175.8, QED 0.3
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F
InChIKey: HSRFESCGWSJMOZ-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.55, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.53
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC.Cl
InChIKey: XGPRRNZPKLUTTD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.53, ALogP 1.44, HBA 6, HBD 2, PSA 115.64, QED 0.47
Compound (SMILES): COc1ccc(CN2CCN(Cc3cccc(C(=O)N=C(N)N)c3)CC2)c(OC)c1OC.Cl
InChIKey: ADSDXMKKDKPFIX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.53, ALogP 1.44, HBA 6, HBD 2, PSA 115.64, QED 0.47
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3C(=O)N=C(N)N)CC2)c(OC)c1OC.Cl
InChIKey: FZOZRMLJEPIIAO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.53, ALogP 1.44, HBA 6, HBD 2, PSA 115.64, QED 0.47
Compound (SMILES): COc1ccc(CN2CCN(C(C)c3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC.Cl
InChIKey: WCBYMZNZASAUFY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.56, ALogP 2, HBA 6, HBD 2, PSA 115.64, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3Br)CC2)c(OC)c1OC.Cl
InChIKey: ZMLDXSUFSHBTPH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 520.43, ALogP 2.21, HBA 6, HBD 2, PSA 115.64, QED 0.4
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3[N+](=O)[O-])CC2)c(OC)c1OC.Cl
InChIKey: FRXRORZYYYSLKG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.53, ALogP 1.35, HBA 8, HBD 2, PSA 158.78, QED 0.23
Compound (SMILES): COc1ccc(CN2CCN(Cc3cc(C(=O)N=C(N)N)ccc3[N+](=O)[O-])CC2)c(OC)c1OC.Cl
InChIKey: UJHYUMFFKNIHRO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.53, ALogP 1.35, HBA 8, HBD 2, PSA 158.78, QED 0.23
Compound (SMILES): COc1ccc(CN2CCN(C(C)c3ccc(C(=O)N=C(N)N)cc3[N+](=O)[O-])CC2)c(OC)c1OC.Cl
InChIKey: ADAJDGVTRXJNFH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 500.56, ALogP 1.91, HBA 8, HBD 2, PSA 158.78, QED 0.23
Compound (SMILES): CCCNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl
InChIKey: MXDBDZUWXDHDJK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 562.69, ALogP 1.13, HBA 8, HBD 3, PSA 161.81, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl
InChIKey: PTTKAVPJQOFKRD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 534.64, ALogP 0.35, HBA 8, HBD 3, PSA 161.81, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C(C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl
InChIKey: KKQPUDRGFMILMY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1-mediated rat platelet swelling
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 548.67, ALogP 0.91, HBA 8, HBD 3, PSA 161.81, QED 0.29
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: DSRSSQVJRLQNGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 364.43, ALogP 3.6, HBA 7, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: JZYRCEBNOFGLTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 348.43, ALogP 3.9, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: WVUUYUBPRJLORS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.85, ALogP 4.25, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: UACRBNZRULBVDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 413.3, ALogP 4.36, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(F)c(OC)c4)cnc3c12
InChIKey: APAUJASDVVDRFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: FONUUVGMXJQRAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: KSSPGPSHQNCEJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 382.88, ALogP 4.27, HBA 6, HBD 0, PSA 51.02, QED 0.49
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: YERZNEGYJUCCPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 378.46, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: UBKLKAVCOFMUAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 427.33, ALogP 4.38, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: QWPXZEAFNZGUKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.88, ALogP 4.64, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: AFKSTFXIAKZKBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.46, ALogP 4.29, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: SCSSZXFNHBOMBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 378.46, ALogP 3.99, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: VSZGTFORDITXDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.33, ALogP 4.75, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: WMYDDNATIVVRLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.45, ALogP 4.13, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: SHCJTBXDCMEPIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.47, ALogP 3.75, HBA 8, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIKey: DYIGNEBNVYLHGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.44, ALogP 3.71, HBA 8, HBD 1, PSA 78.27, QED 0.53
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: MAYHTEHJUHRFSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 366.83, ALogP 3.69, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: CEJVVRHTVXTMIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 346.42, ALogP 3.35, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: WIAAIYJUCDAKFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 362.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)c2csc(CN3CCCCC3)c2)CC1
InChIKey: LGPIFXWDEIPTNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 335.52, ALogP 2.9, HBA 4, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXHBEUKBZCMSIP-DKVWOUKWSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DSNALXIKDKGHLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 329.49, ALogP 2.84, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CC(C)N1CCN(C(=O)c2cnc(CN3CCCCC3)cn2)CC1
InChIKey: USOUXPUSQBUUOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 331.46, ALogP 1.63, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2cnc(CN3CCOCC3)cn2)CC1
InChIKey: IHVNECQDFNGHMR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.44, ALogP 0.48, HBA 6, HBD 0, PSA 61.8, QED 0.8
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)nc2)CC1
InChIKey: HGMKONUWLRPGDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 330.48, ALogP 2.23, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)nc2)CC1
InChIKey: FXPLHFGBSQNNAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.45, ALogP 1.08, HBA 5, HBD 0, PSA 48.91, QED 0.83
Compound (SMILES): c1cc(CN2CCCCC2)ncc1OCCCN1CCCCC1
InChIKey: WKWXSSAQMKWZEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 317.48, ALogP 3.32, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): c1cc(CN2CCOCC2)ncc1OCCCN1CCCCC1
InChIKey: AKESFWSNMOFOQC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 319.45, ALogP 2.17, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)o2)CC1
InChIKey: ZRTGKKHEPIANGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 319.45, ALogP 2.43, HBA 4, HBD 0, PSA 39.93, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2csc(CN3CCOCC3)c2)CC1
InChIKey: PUEMTESDRSZFHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.49, ALogP 1.75, HBA 5, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): COCCNCc1nc(C(=O)N2CCN(C(C)C)CC2)cs1
InChIKey: UDTKKXJBAUFIGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 326.47, ALogP 1.05, HBA 6, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): CC(C)N1CCN(C(=O)c2csc(CN3CCOCC3)n2)CC1
InChIKey: DCKHEDSJHZMPDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.48, ALogP 1.14, HBA 6, HBD 0, PSA 48.91, QED 0.82
Compound (SMILES): CC(C)N1CCN(C(=O)c2csc(CN3CCCCC3)n2)CC1
InChIKey: YKFKRDDXFWULSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.51, ALogP 2.3, HBA 5, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): COCCNCc1nc(C(=O)N2CCN(C(C)C)CC2)co1
InChIKey: VAJDOQWGIUGYOT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 310.4, ALogP 0.58, HBA 6, HBD 1, PSA 70.84, QED 0.74
Compound (SMILES): CC(C)N1CCN(C(=O)c2coc(CN3CCOCC3)n2)CC1
InChIKey: XOTIWBWHFMJYFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.41, ALogP 0.67, HBA 6, HBD 0, PSA 62.05, QED 0.81
Compound (SMILES): CC(C)N1CCN(C(=O)c2coc(CN3CCCCC3)n2)CC1
InChIKey: OZDKAPJZEZRMED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.44, ALogP 1.83, HBA 5, HBD 0, PSA 52.82, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cn2)CC1
InChIKey: QARLWQQWNLVURD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 330.48, ALogP 2.23, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=S)c2ccc(CN3CCCCC3)nc2)CC1
InChIKey: CYKIJOQYHLZFST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 346.54, ALogP 2.77, HBA 4, HBD 0, PSA 22.61, QED 0.78
Compound (SMILES): COCCNCc1cc(OCCCN2CCCCC2)no1
InChIKey: UUUVBWRORGAQIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 297.4, ALogP 1.67, HBA 6, HBD 1, PSA 59.76, QED 0.66
Compound (SMILES): c1c(OCCCN2CCCCC2)noc1CN1CCOCC1
InChIKey: ADLWZDMYNOGVRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 309.41, ALogP 1.76, HBA 6, HBD 0, PSA 50.97, QED 0.72
Compound (SMILES): c1c(OCCCN2CCCCC2)noc1CN1CCCCC1
InChIKey: GDHUWQJSEJKYAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 307.44, ALogP 2.92, HBA 5, HBD 0, PSA 41.74, QED 0.72
Compound (SMILES): c1cc(OCCCN2CCCCC2)ncc1CN1CCCCC1
InChIKey: MJFRUZWZLAZUGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 317.48, ALogP 3.32, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)o2)CC1
InChIKey: RXUVGNWAJYJGDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 321.42, ALogP 1.28, HBA 5, HBD 0, PSA 49.16, QED 0.84
Compound (SMILES): COCCNCc1ccc(C(=O)N2CCN(C(C)C)CC2)o1
InChIKey: XVVLYXOLLHFURN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 309.41, ALogP 1.18, HBA 5, HBD 1, PSA 57.95, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)s2)CC1
InChIKey: HOQXKGNMCZNUCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.52, ALogP 2.9, HBA 4, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)s2)CC1
InChIKey: UDYSZLPFJUYDDW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.49, ALogP 1.75, HBA 5, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): COCCNCc1ccc(C(=O)N2CCN(C(C)C)CC2)s1
InChIKey: DTSYZOPDJZRHPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 325.48, ALogP 1.65, HBA 5, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)c2cc(CN3CCCCC3)cn2C)CC1
InChIKey: RNCRXOFZYADCCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 332.49, ALogP 2.18, HBA 4, HBD 0, PSA 31.72, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2cc(CN3CCOCC3)cn2C)CC1
InChIKey: UJZZHEZDYMLTEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.46, ALogP 1.02, HBA 5, HBD 0, PSA 40.95, QED 0.82
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)[nH]c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: KPHQNGSUQVRUNH-YUNKPMOVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 366.37, ALogP 2.73, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): C[C@@H]1NC(c2ccc[nH]c2=O)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: KVRDKGWGDUMUFK-YUNKPMOVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.37, ALogP 2.73, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): C[C@@H]1NC(c2cc[nH]c(=O)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: JCZGGLMZFMKEMJ-YUNKPMOVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.37, ALogP 2.73, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): Cc1ccc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)[nH]c1=O
InChIKey: SEMWMDKBYYETPU-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 380.4, ALogP 3.04, HBA 4, HBD 2, PSA 70.14, QED 0.69
Compound (SMILES): Cc1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)[nH]c(=O)c1
InChIKey: SKKXVLCKZZMTFO-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 380.4, ALogP 3.04, HBA 4, HBD 2, PSA 70.14, QED 0.69
Compound (SMILES): Cc1ccc(=O)[nH]c1C1=N[C@@](c2ccc(F)cc2)(c2ccc(F)nc2)[C@H](C)N1
InChIKey: FAPWYEITCBNTQQ-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.4, ALogP 3.04, HBA 4, HBD 2, PSA 70.14, QED 0.69
Compound (SMILES): C[C@@H]1NC(c2ccc(F)c(=O)[nH]2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: DTWFNEZAGXAZAZ-YBTHPKLGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 384.36, ALogP 2.87, HBA 4, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): C[C@@H]1NC(c2ccc(Cl)c(=O)[nH]2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: HUOBMLWBAPWHOI-YBTHPKLGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.82, ALogP 3.38, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): C[C@@H]1NC(c2cccc(=O)n2C)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: YCUDFWGPNVLPKE-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.4, ALogP 2.74, HBA 5, HBD 1, PSA 59.28, QED 0.71
Compound (SMILES): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Biochemical Activity Assay: Kit wild type assay: In each well of a 384-well plate, 0.2 ng/ul final (2 nM) of wild type Kit (Carna Bioscience 08-156) was incubated in a total of 12.5 ul of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 uM Srctide (5-FAM-GEEPLYWSFPAKKK-NH2) and 400 uM ATP at 25 C for 90 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 ul of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.9 psi, upstream voltage −700, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 or EC50 calculated using a 4-parameter fit using GraphPad Prism.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2C#N)cc1F
InChIKey: WGGASNOPFWFLQW-IYBOAGAWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.62, ALogP 4.43, HBA 5, HBD 3, PSA 102.58, QED 0.44
Compound (SMILES): CC(C)(CN1Cc2ccccc2C1=O)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N
InChIKey: VHTQMIFQKOMXMR-DQODAYLHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.64, ALogP 3.39, HBA 6, HBD 3, PSA 122.89, QED 0.43
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1F
InChIKey: OLALWTFFZKWKBI-CFZMFYMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.66, ALogP 5.25, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)cc1F)c1ccccc1C1CC2CC1C1C(C(=O)O)C21
InChIKey: KOWGIUPTXRTSNB-YJXXEXCUSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.08, ALogP 5.6, HBA 4, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1Cl
InChIKey: IHBGWLNDGOELCK-CFZMFYMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 526.12, ALogP 5.77, HBA 4, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1C1CC2CC1C1C(C(=O)O)C21
InChIKey: KDKRHKYQJHCYEN-XJHGNMNBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.71, ALogP 5.37, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: WLZYCSNLBZYEHT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GST-tagged PKB/Akt1 incubated for 5 mins before eNOS substrate and ATP addition measured after 30 mins by kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2ccccn2)C1
InChIKey: WTMKJZWIEBUUNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C)C1
InChIKey: PMLYIGFXJXRZKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C)C1
InChIKey: YIVBCXIAPLXDDK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 321.42, ALogP 3.28, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccccn2)C1
InChIKey: OORNIOGZQUYGRW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(Br)ccc3n2CCc2ccccn2)C1
InChIKey: XTVVBTLUOSFTHO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.29, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccn2)C1
InChIKey: ZOAGXBRERPVMMX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7