lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NO
InChIKey: URIKLEJPYMMEBH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc3cccnc23)cc1)NO
InChIKey: GPJRFRUTVIKWFY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.42, ALogP 1.6, HBA 6, HBD 3, PSA 117.62, QED 0.42
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)NO
InChIKey: WVHOOIOSMOLBGZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.35, ALogP 1.33, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(-c3cccnc3)c2)cc1)NO
InChIKey: AACHNFJXJZIPFX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.35, ALogP 2.87, HBA 6, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 9519 nM (pChEMBL 5.019999980926514)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 5641 nM (pChEMBL 5.25)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 4272 nM (pChEMBL 5.369999885559082)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1)NO
InChIKey: QPWBTJDQYIYLND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 415.26, ALogP 1.81, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)NO
InChIKey: VCASEBIJMMTOBI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: APPNLLFVKPQJGQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: LGTBURVEOHTXLS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Cc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1C.Cl
InChIKey: GQUMYDSHDGDFBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.48, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2c1CCCC2
InChIKey: PNVHGUBZLFRTNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 2.74, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIKey: GCZVENXNJHQNJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in Sprague-Dawley rat striatum after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc2ccccc2c1
InChIKey: UEDMTBMVXYLWGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c2ccccc12.Cl
InChIKey: FTTPDSPOIZYHBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 3.02, HBA 5, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2cccnc12
InChIKey: FHNANKMZHPFQCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 2.41, HBA 5, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: VAYCKNHOLGBOIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in Sprague-Dawley rat striatum after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: OSFWALZFUWZAIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UXXXYMHRSGDPEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1
InChIKey: QAUBCKFEHFKFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 3.53, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: CAAIELWTMXFJLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in Sprague-Dawley rat striatum after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: RHKXQSSSUXOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UKDBEMZEQWQRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in Sprague-Dawley rat striatum after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 2.26, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): COc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: SIBBDFIHDKKKMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.43, ALogP 2.01, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(Br)c1
InChIKey: SUYTYQKZLIMSJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cc1noc(N)c1-c1ccccc1
InChIKey: ZCTBUBMRXYVEHX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.2, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C.Cl
InChIKey: CUYNEHGBVHUQQW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-neurotensin from NTR1 in HUVEC after 1 hr by gamma counting analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: NTOIAIPOJUIVOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.54, ALogP 4.16, HBA 6, HBD 0, PSA 50.72, QED 0.6
Compound (SMILES): COc1ccccc1CN1CCN(c2nc(C3CC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: UEXZCLTYAROOFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.54, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.56
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: LAVIRFINTRGEDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.5, ALogP 3.49, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(C(=O)c4ccccc4OC)CC3)c2cc1OC
InChIKey: FVWBKCQCHMXHOJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.52, ALogP 3.5, HBA 7, HBD 0, PSA 77.02, QED 0.57
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCNCC3)c2cc1OC
InChIKey: DNVUUDPAIIWHMU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.39, ALogP 1.93, HBA 6, HBD 1, PSA 59.51, QED 0.93
Compound (SMILES): CCOc1cc2c(N3CCN(c4c(C)cccc4C)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: LTTBBFCZVUSRDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.6, ALogP 5.65, HBA 6, HBD 0, PSA 50.72, QED 0.36
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: OTRKBWNAVFQFNL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.45, ALogP 2.98, HBA 7, HBD 0, PSA 59.95, QED 0.67
Compound (SMILES): COc1cc2nc(C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: CCQPDXZIANCXGP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.48, ALogP 3.29, HBA 7, HBD 0, PSA 59.95, QED 0.66
Compound (SMILES): COc1cc2nc(Cc3ccccc3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: TWKQXPMKDQQWCX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.57, ALogP 4.57, HBA 7, HBD 0, PSA 59.95, QED 0.39
Compound (SMILES): CCc1nc(N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: PDEAKHQWPNWDTL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.5, ALogP 3.54, HBA 7, HBD 0, PSA 59.95, QED 0.62
Compound (SMILES): CCCc1nc(N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: SSCLJYKQUUTJQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.53, ALogP 3.93, HBA 7, HBD 0, PSA 59.95, QED 0.57
Compound (SMILES): COc1cc2nc(C(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: QPUARXBBBJKJPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.53, ALogP 4.11, HBA 7, HBD 0, PSA 59.95, QED 0.59
Compound (SMILES): COc1cc2nc(CC(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: JMACYYSITUBWPB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 436.56, ALogP 4.18, HBA 7, HBD 0, PSA 59.95, QED 0.55
Compound (SMILES): C=Cc1nc(N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: UFOKSVRATXOQOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.49, ALogP 3.63, HBA 7, HBD 0, PSA 59.95, QED 0.62
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): COc1cc2nc(C3CCCC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: VEWIAFHMDFXVFL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.57, ALogP 4.64, HBA 7, HBD 0, PSA 59.95, QED 0.54
Compound (SMILES): COc1cc2nc(CC3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: PHMXYMYAVOVEDU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.54, ALogP 3.93, HBA 7, HBD 0, PSA 59.95, QED 0.56
Compound (SMILES): COc1cc2nc(CCN(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: RRQMTTVLMMRAEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 451.57, ALogP 3.09, HBA 8, HBD 0, PSA 63.19, QED 0.52
Compound (SMILES): COc1cc2nc(CCN3CCN(c4ccccc4OC)CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: YVDRBUFQCDWPFH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 598.75, ALogP 4.36, HBA 10, HBD 0, PSA 75.66, QED 0.26
Compound (SMILES): COc1ccc2nc(C3CCC3)nc(N3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: CIWKHKMZANVYGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1ccc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CCC3)nc2c1
InChIKey: RLNMVERRIAKFHG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C3CCC3)nc3ccccc23)CC1
InChIKey: HOHUZHPCXFCPMJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.49, ALogP 4.23, HBA 5, HBD 0, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C3CCC3)nc3cc4c(cc23)OCO4)CC1
InChIKey: PWJIZHGNECXEFM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.5, ALogP 3.96, HBA 7, HBD 0, PSA 59.95, QED 0.64
Compound (SMILES): COc1ccc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PFRUEKPBGILXQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 390.49, ALogP 3.85, HBA 6, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc(C3CC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: XIRHJHRIOVVCQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.54, ALogP 4.25, HBA 7, HBD 0, PSA 59.95, QED 0.55
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: KMQHCXSTAQSUDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 424.93, ALogP 4.5, HBA 6, HBD 0, PSA 50.72, QED 0.6
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: MHFYXZJTMQZPBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.55, ALogP 3.04, HBA 7, HBD 0, PSA 84.86, QED 0.57
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: LAKZIVWNOULFMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.55, ALogP 4.65, HBA 7, HBD 0, PSA 59.95, QED 0.42
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: OPQWCRILQBQTND-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.52, ALogP 4.64, HBA 6, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC
InChIKey: DXODZTAGDLSJLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.51, ALogP 4.78, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: QJSSVXHQDQGEIJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.51, ALogP 4.78, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: UKCACNHYQQFMNR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.97, ALogP 5.29, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4OC)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NXMBWHFJPVYHOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: UJZHLHQBLBGFDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.55, ALogP 5.03, HBA 6, HBD 0, PSA 50.72, QED 0.42
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4F)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NUEQNASIOICUKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.54, ALogP 5.17, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1
InChIKey: QLVUNUROISGIJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5-HT4 receptor in Sprague-Dawley rat striatum after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 1.86, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ANLDGVUMQDNFLD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nn1)C(C)(C)O
InChIKey: AZRUYFVGHLIIFR-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: DOWHYNOOSYBGLF-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1nc(C#Cc2cccc(F)c2)cs1)C(C)(C)O
InChIKey: DQVMSIHDHYHVLG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.4, ALogP 2.57, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)F
InChIKey: OXFZNTJEIXZZHX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 328.36, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: YLMYPNDHWKVYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.32, ALogP 2.76, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: APHJWGIEQWXAIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 310.37, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(NCC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: DESICAQLOCYSPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: MKALGTUQEDVBNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: PMJDGBOMLSAHKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: FIRPLSQKTPQORH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 322.26, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(F)(F)F
InChIKey: FIUFBHHTXPSSLT-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.29, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: LEGHYUCLUQDPQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.38, ALogP 2.78, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)n2)cn1)C(C)(C)O
InChIKey: HDGKKBZLRCSIDP-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cn2)cn1)C(C)(C)O
InChIKey: IMORXFZWTLQROJ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)ccn2)cn1)C(C)(C)O
InChIKey: RNLWFUDEBUPLRM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ncccc2F)cn1)C(C)(C)O
InChIKey: KXANHNHKJJLTRQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)C
InChIKey: SJMHHWOCFNLISX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.4, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cn1)C(C)(C)O
InChIKey: FWSSNZRHTAACBP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.38, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2F)cn1)C(C)(C)O
InChIKey: NVOPPBZNYYYRHV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ZPKZAFDYFVJULO-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2)cn1)C(C)(C)O
InChIKey: BXVZARMDGXMGNT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)cc(F)c2)cn1)C(C)(C)O
InChIKey: GZSIKDLNQQNJLW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2F)cn1)C(C)(C)O
InChIKey: ZVXIUJFVUCTXID-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccccc1C#Cc1ccc(C(=O)N[C@H](C)C(C)(C)O)nc1
InChIKey: HWEIPNVKHNFUBM-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)c1
InChIKey: XFRSIIBWDFFWIN-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccnc2)cn1)C(C)(C)O
InChIKey: HFRWLEGPUPZQLA-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccncc2)cn1)C(C)(C)O
InChIKey: FXEWGXCDEFXUFF-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#CC2CCCC2)cn1)C(C)(C)O
InChIKey: AOLIDMLSLQODDU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cc1)C(C)(C)O
InChIKey: UDFRTFXTUHMSPA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.38, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O
InChIKey: MTAFLRRDROSFSR-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2cccc(F)c2)ccc1C(=O)N[C@H](C)C(C)(C)O
InChIKey: WVZAJEYELQLENA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): CC(C)NC(=O)c1ccc(C#Cc2ccncc2)cn1
InChIKey: STAFRSGTRKNXHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 6746.06 nM (pChEMBL 5.170000076293945)
Descriptors: MW 265.32, ALogP 2.01, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: RABPYCTZPIOHBV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63