lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: CTNSZXMMRDLSRR-MHTDFPPDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NVALQOKYFLEKOH-MHTDFPPDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VGRRIOODVFQTNF-MBGUIITASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AAFJVGMNCZVUHO-GEYQZXRLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: OIFWZSQDVZIEMH-GEYQZXRLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YSTZYFSMFFDQMZ-YDMFLEDISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: BBHRSVZELVEQMJ-TYDXHICZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GLWAWVVEABXNPB-TYDXHICZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: REKPBEKUNFMZNT-WVGCQFFWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: WCTKRCRAZCFSSL-YZCUKXFTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: RWMCODKVQIQYDV-YZCUKXFTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: MANNQXGOGDCTLP-KCZUQOQJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): CCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KXYWMKRIKCLADT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 393.49, ALogP 3.48, HBA 6, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): CCCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: VFVIUYYQHAEKJX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 407.51, ALogP 3.87, HBA 6, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NPWUBXHYMWVDKN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 3.12, HBA 5, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: XCRZYFVDWZHDQG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.5, ALogP 3.51, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): COC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NKVKCTYTQNQNIH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.46, ALogP 3.55, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: LJRIZWAWUQHHTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.49, ALogP 3.94, HBA 6, HBD 1, PSA 81.7, QED 0.72
Compound (SMILES): CCCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KDYJIWZXMZGJQG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.51, ALogP 4.33, HBA 6, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): CC(C)OC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FNTWGXGOCVTLKR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.51, ALogP 4.32, HBA 6, HBD 1, PSA 81.7, QED 0.69
Compound (SMILES): COC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: MWMLZWBDIRKPMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.44, ALogP 3.51, HBA 7, HBD 0, PSA 78.9, QED 0.43
Compound (SMILES): CCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: JOSPLESHDLLQSD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.47, ALogP 3.9, HBA 7, HBD 0, PSA 78.9, QED 0.4
Compound (SMILES): CCCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NDWDLJQCZNKAHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 4.29, HBA 7, HBD 0, PSA 78.9, QED 0.37
Compound (SMILES): CC(C)OC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FWECVAAARPJXSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.5, ALogP 4.29, HBA 7, HBD 0, PSA 78.9, QED 0.38
Compound (SMILES): CNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: LYYLWOIDTXRRLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.09, HBA 6, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): CCCCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PCKUXFIDOVMBJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.58, ALogP 4.92, HBA 5, HBD 2, PSA 88.16, QED 0.27
Compound (SMILES): CCCCCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WANPEYKEPQFXDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 521.6, ALogP 5.31, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CCCCCCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FMHSPGIJDFZMJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 535.63, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.21
Compound (SMILES): CC(C)CCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CPXMQOGFICWLSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 521.6, ALogP 5.17, HBA 5, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCBr)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZEJUVTNPECAICM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 572.44, ALogP 4.91, HBA 5, HBD 2, PSA 88.16, QED 0.18
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCOc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HSGBEFKDCXJUKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 571.62, ALogP 5.2, HBA 6, HBD 2, PSA 97.39, QED 0.19
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QXSFHIXVYILBJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 536.62, ALogP 4.07, HBA 6, HBD 2, PSA 91.4, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OPUZXJHPAUTJQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 562.65, ALogP 4.61, HBA 6, HBD 2, PSA 91.4, QED 0.24
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VXMMMOKTWYIDBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.68, ALogP 5, HBA 6, HBD 2, PSA 91.4, QED 0.22
Compound (SMILES): CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XTOCLIMUJPTPGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 590.71, ALogP 5.25, HBA 6, HBD 2, PSA 91.4, QED 0.21
Compound (SMILES): COC(=O)CCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OCBMMARXKZJQOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 537.56, ALogP 3.69, HBA 7, HBD 2, PSA 114.46, QED 0.27
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SEMPSRFAOIWVCV-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of 45 degC heat-induced activity after 5 mins by FLIPR assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 533.61, ALogP 5.46, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC1CCC(Sc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RILBVWBJTIBBTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 547.64, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCC(C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UBXXTUIUNTZNET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 589.72, ALogP 6.73, HBA 5, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ARJVQJZAWVZUKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 547.64, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NQVHJCBBCBFEOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 576.04, ALogP 5.98, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): Cc1ccc(CSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: XWUWTUFRVZQVGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 555.62, ALogP 5.63, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): COc1ccc(CSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: AZKQDYNHIYABDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 571.62, ALogP 5.33, HBA 6, HBD 2, PSA 97.39, QED 0.25
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SRIVBTPJBMJUTC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 576.04, ALogP 5.98, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1cccc(C(F)(F)F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KMECXDVTQRTBNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 609.59, ALogP 6.34, HBA 5, HBD 2, PSA 88.16, QED 0.22
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WYLWMOLQFFLSSD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 555.62, ALogP 5.37, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccc(C(F)(F)F)cc1
InChIKey: INPPXFAIFVJMMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 427.38, ALogP 4.34, HBA 5, HBD 0, PSA 68.34, QED 0.49
Compound (SMILES): COc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O
InChIKey: HTHLDJJBNQWUJJ-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetry
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 436.5, ALogP 5.6, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O
InChIKey: OAUIRSVJXOFAOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)OC1(C)C
InChIKey: VBTMMYSERQFPPK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetry
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 488.58, ALogP 6.85, HBA 6, HBD 3, PSA 100.13, QED 0.27
Compound (SMILES): C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)cc4)c(=O)c3c2O)OC1(C)C
InChIKey: RREXXCHIBJFPKH-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.58, ALogP 7.15, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(CC=C(C)C)c(O)c1O
InChIKey: RWGZXUWGOARVDQ-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetry
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): CC(C)=CCc1c(-c2coc3cc(O)cc(O)c3c2=O)cc2c(c1O)OC(C)(C)C=C2
InChIKey: MXRSYAGBZPTIHM-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetry
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCn2cc(CCC(=O)Nc3ccc(F)cc3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ASMQIFOKIGUNAC-ZXYZSCNASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to soluble truncated human recombinant Fc-tagged alphaVbeta3 and integrins were expressed in HEK293T cells after 2 hrs by competition ELISA-like assay
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 820.88, ALogP -0.79, HBA 11, HBD 10, PSA 304.51, QED 0.05
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccccn3)CC2)cc1
InChIKey: JSQKAYZTFGCBNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3cccnc3)CC2)cc1
InChIKey: UDGQZYCIYQYSGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccncc3)CC2)cc1
InChIKey: SKEMXKKWOARREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccccn3)CC2)cc1
InChIKey: ADYXBCBUZBBOEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3cccnc3)CC2)cc1
InChIKey: SLBBDGGSZQLWAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccncc3)CC2)cc1
InChIKey: IAGKNQVEHDNSKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
InChIKey: BGXXETBYBGTKEP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.49, ALogP 1.61, HBA 8, HBD 0, PSA 64.88, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCOCCOCCF)nn2)CC1
InChIKey: WTAVHOMZPZTGNJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.54, ALogP 1.63, HBA 9, HBD 0, PSA 74.11, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1
InChIKey: SSVIIFPCYYWMIA-LASHMREHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.47, ALogP -0.44, HBA 10, HBD 3, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)nn2)CC1
InChIKey: WHDATORJGMRETC-OUUBHVDSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.47, ALogP -0.44, HBA 10, HBD 3, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCF)cc3)nn2)CC1
InChIKey: LHYAIPJNIYZFAE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.48, ALogP 2.95, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCF)cc3)nn2)CC1
InChIKey: XUOARYPFOGJNNV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 425.51, ALogP 3.34, HBA 7, HBD 0, PSA 55.65, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1
InChIKey: NJTHDWRTKWUXOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 499.59, ALogP 2.98, HBA 9, HBD 0, PSA 74.11, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOCCF)cc3)nn2)CC1
InChIKey: GVZVJCKGJVWISH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.56, ALogP 3.35, HBA 8, HBD 0, PSA 64.88, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1
InChIKey: UYUTUOIZGIGQQA-VIVFLBMVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 587.65, ALogP 1.16, HBA 12, HBD 3, PSA 134.8, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCCCCCF)nn2)CC1
InChIKey: UQNPMHBOQOCPSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.49, ALogP 3.14, HBA 6, HBD 0, PSA 46.42, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCF)nn2)CC1
InChIKey: FLNGBOIVGQBOBU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.44, ALogP 1.59, HBA 7, HBD 0, PSA 55.65, QED 0.63
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(Cl)c1O2
InChIKey: UQEATFAWAKBMKD-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.85, ALogP 5.12, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Cl)c1O2
InChIKey: UQEATFAWAKBMKD-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 10 mins prior to capsaicin-challenge measured after 2 to 5 mins by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.85, ALogP 5.12, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(Br)c1O2
InChIKey: VUSLIHPWGMCAFY-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.3, ALogP 5.23, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Br)c1O2
InChIKey: VUSLIHPWGMCAFY-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 501.3, ALogP 5.23, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(F)c1O2
InChIKey: BXXQDSBIEKSNGM-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 440.39, ALogP 4.61, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(F)c1O2
InChIKey: BXXQDSBIEKSNGM-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 440.39, ALogP 4.61, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): Cl.N[C@H]1Cc2ccccc2C[C@@H](O)C1=O
InChIKey: CTRYLWXDLBCDMT-BAUSSPIASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine para-notroanilide as substrate assessed as release of para-nitroaniline by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 0.04, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): Cl.N[C@H]1Cc2ccccc2C[C@H](O)C1=O
InChIKey: CTRYLWXDLBCDMT-IYPAPVHQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine para-notroanilide as substrate assessed as release of para-nitroaniline by Dixon plot analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 191.23, ALogP 0.04, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
InChIKey: BWAZRCOFUQSGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: IGZCRYSCXSNMNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titration calorimetry
Measurement: Kd = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: CEWOTMGGXJSWSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: FCMDKUGOIUBLEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: HIYNXKSGYONSGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titration calorimetry
Measurement: Kd = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: NYRNFJQJOXIJHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: CWKSXTMMSXHYOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: RZGJOMPTDIVYQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: UQSDZUHDXPHIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: JUIQIWDOYNVARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: SBLJMFBUFDTJKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: YHQZFYXGMMVVGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46