lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NS(=O)(=O)Cc1ccccc1
InChIKey: UYCMQHUVWRGPNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.53, ALogP 3.54, HBA 6, HBD 1, PSA 89.24, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2CC(=O)NCc1ccccc1
InChIKey: UMYJLWPHQRXSOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.5, ALogP 4.17, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: BTDOCEWVMOVHSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.47, ALogP 4.26, HBA 8, HBD 1, PSA 124.54, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: STQVKFGTBRGCGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.92, ALogP 5.01, HBA 6, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1
InChIKey: PTRRKSRJGGHNOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.5, ALogP 4.66, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)OCc1ccccc1)c1nnc(C)n1-2
InChIKey: GWZFTXQVWCWFJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1ccccc1C1=NC(NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21
InChIKey: LHMUNFGHBATRAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1cccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1
InChIKey: LNAXUPYBJSUPHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: XLWCHJUWBZQWNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): Cc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: BEKOPBVWVAVPLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP 4.66, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 1.71, HBA 6, HBD 3, PSA 109.14, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)n[nH]1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: IZVBYYWFOMMQCW-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 404.5, ALogP 3.27, HBA 6, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: MZINYAOYTSGCRP-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(Br)c2)cc1)NO
InChIKey: YGTYRNSBOZPWFY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 1600 nM (pChEMBL 5.800000190734863)
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(OCc2cccc(F)c2)cc1)NO
InChIKey: IVQNYNVXTUYYFR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 940 nM (pChEMBL 6.03000020980835)
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(OCc2cccc(OC(F)(F)F)c2)cc1)NO
InChIKey: RMRVSLSYZNRHKL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 2900 nM (pChEMBL 5.539999961853027)
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(OCc2cccc(-c3ccccc3)c2)cc1)NO
InChIKey: URIKLEJPYMMEBH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 1700 nM (pChEMBL 5.769999980926514)
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: 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 = 670 nM (pChEMBL 6.170000076293945)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 890 nM (pChEMBL 6.050000190734863)
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 A2780 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CN(CC(=O)NO)S(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1
InChIKey: JFSQCRNERBWFRT-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.19, ALogP 2.92, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(Br)cc(COc3ccc(S(=O)(=O)NCC(=O)NO)cc3)c2)cc1
InChIKey: HPKAGMQWGBOAOT-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 521.39, ALogP 3.49, HBA 6, HBD 3, PSA 113.96, QED 0.29
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(-c3cccnc3)c2)cc1)NO
InChIKey: AACHNFJXJZIPFX-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 = 1045 nM (pChEMBL 5.980000019073486)
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 A2780 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
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 A2780 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
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 A2780 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 630 nM (pChEMBL 6.199999809265137)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 590 nM (pChEMBL 6.230000019073486)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 7200 nM (pChEMBL 5.139999866485596)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain 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 = 72000 nM (pChEMBL 4.139999866485596)
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 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 2.48, 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 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 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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 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): COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c2ccccc12.Cl
InChIKey: FTTPDSPOIZYHBW-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 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 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 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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
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 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): CC(C)c1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UXXXYMHRSGDPEU-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 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 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 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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 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 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): CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UKDBEMZEQWQRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
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 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 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 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 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): O=C(Nc1ncc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: GJOHVGHWKIFLND-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: JREYUFKOFBWOPD-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(Nc1csc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: ZEHWFHHGJCAKMI-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccncc2)sc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: QCIDOEAESDHGMR-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.57, ALogP 4.3, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: FJSJFYVNNFBLQG-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.52, ALogP 3.23, HBA 6, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)no1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: PNBPUIQNHYQYJJ-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.48, ALogP 3.53, HBA 7, HBD 2, PSA 92.94, QED 0.47
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2Cc1ncc[nH]1
InChIKey: GWXIOJYNQZHICH-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.94, ALogP 5.84, HBA 5, HBD 1, PSA 67.07, QED 0.45
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2Cc1nccs1
InChIKey: PPRZAKUOTSYDCL-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.99, ALogP 6.57, HBA 6, HBD 0, PSA 51.28, QED 0.36
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2[C@@H](C)C(N)=O
InChIKey: AVHQENNJMVDDPS-ZMZPIMSZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.5, ALogP 4.21, HBA 6, HBD 1, PSA 105.27, QED 0.71
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1cccc(Cl)c1)=N[C@H]2CC(N)=O
InChIKey: SQIYJOFRHGQVTH-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 399.9, ALogP 4.75, HBA 5, HBD 1, PSA 81.48, QED 0.69
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1Cl)=N[C@H]2CC(N)=O
InChIKey: CTNRQINHVWUZOO-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.9, ALogP 4.75, HBA 5, HBD 1, PSA 81.48, QED 0.69
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1)=N[C@H]2CC(N)=O
InChIKey: QAQYIUBNNWPRMF-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.46, ALogP 4.1, HBA 5, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIKey: VYLGFHNCDUMRAR-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.47, ALogP 3.97, HBA 6, HBD 1, PSA 105.27, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1C1=N[C@@H](CC(N)=O)c2onc(C)c2-c2sc(C)c(C)c21
InChIKey: MCCFTCOHZYUCJM-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.93, ALogP 5.06, HBA 5, HBD 1, PSA 81.48, QED 0.65
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cn1)=N[C@H]2CC(N)=O
InChIKey: HSJOABPTIKNZTD-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.89, ALogP 4.14, HBA 6, HBD 1, PSA 94.37, QED 0.71
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(N)nc1)=N[C@H]2CC(N)=O
InChIKey: SOOYKPKJBIMQGU-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.46, ALogP 3.07, HBA 7, HBD 2, PSA 120.39, QED 0.72
Compound (SMILES): CCCC1=N[C@@H](CC(N)=O)c2onc(C)c2-c2sc(C)c(C)c21
InChIKey: KPAWGWFSHZEMEO-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.44, ALogP 3.85, HBA 5, HBD 1, PSA 81.48, QED 0.92
Compound (SMILES): Cc1noc(N)c1-c1ccccc1
InChIKey: ZCTBUBMRXYVEHX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 174.2, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C
InChIKey: CJTVZWXEXYPYBQ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457, ALogP 6.61, HBA 6, HBD 0, PSA 64.69, QED 0.42
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: DRSQZZRFHBWKKZ-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.9, ALogP 4.75, HBA 5, HBD 1, PSA 81.48, QED 0.69
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: BEBIPBFPYIYAQJ-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.96, ALogP 5.4, HBA 5, HBD 1, PSA 67.49, QED 0.61
Compound (SMILES): COC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: LAAMDQXQFBZHPI-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.93, ALogP 5.23, HBA 6, HBD 1, PSA 76.72, QED 0.62
Compound (SMILES): CC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: MLNSSQJJHZUHDD-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.93, ALogP 5.01, HBA 5, HBD 1, PSA 67.49, QED 0.66
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: Antagonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin assessed as inhibition of ML314-induced effect by GFP reporter gene assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: 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 > 80000 nM (pChEMBL 4.0970001220703125)
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: 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 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to PBR receptor (unknown origin)
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: 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 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 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: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84