lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](NC(C)=O)CC4)n3)cc(C)n2)c1
InChIKey: FVKRTYIXQYFBNM-RVWIWJKTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 2.68, HBA 8, HBD 2, PSA 123.92, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(C(C)=O)CC4)n3)cc(C)n2)c1
InChIKey: FKDYADFMVCWIFP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 2.24, HBA 8, HBD 1, PSA 115.13, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(S(C)(=O)=O)CC4)n3)cc(C)n2)c1
InChIKey: LHJSWXWHODMKMX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.6, ALogP 1.65, HBA 9, HBD 1, PSA 132.2, QED 0.49
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccccc2)n1
InChIKey: IOLQWWQWOFCGIH-WGSAOQKQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 2, PSA 105.82, QED 0.61
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: VUYILSNTSYLCIA-IYARVYRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.51, ALogP 2.91, HBA 7, HBD 2, PSA 105.82, QED 0.59
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2cccc(F)c2)n1
InChIKey: LBXANGLHBHRLFJ-QAQDUYKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.51, ALogP 2.91, HBA 7, HBD 2, PSA 105.82, QED 0.59
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2cccc(Cl)c2)n1
InChIKey: KLVURMRMGBEPSI-QAQDUYKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.96, ALogP 3.43, HBA 7, HBD 2, PSA 105.82, QED 0.57
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](CO)CC4)n3)cc(C)n2)c1
InChIKey: WWKNJJIDCGJRFQ-WGSAOQKQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 434.54, ALogP 3.08, HBA 7, HBD 2, PSA 105.82, QED 0.59
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIKey: HWGCORHLMQVWHJ-QAQDUYKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.51, ALogP 3.79, HBA 7, HBD 2, PSA 105.82, QED 0.52
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIKey: PBRNLQOAISKMNR-WKILWMFISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 456.5, ALogP 3.05, HBA 7, HBD 2, PSA 105.82, QED 0.57
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(Cl)c2)n1
InChIKey: DKHRFZYFTCOANG-WKILWMFISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.95, ALogP 3.56, HBA 7, HBD 2, PSA 105.82, QED 0.54
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(C)c2)n1
InChIKey: FTUPXOMTPZXLGB-IYARVYRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.53, ALogP 3.22, HBA 7, HBD 2, PSA 105.82, QED 0.57
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1
InChIKey: AAHIWAQFSZSKND-WKILWMFISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.5, ALogP 3.93, HBA 7, HBD 2, PSA 105.82, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](CO)CC4)n3)cc(C)n2)ccc1F
InChIKey: ZQWKCFWNFBEHOO-QAQDUYKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.53, ALogP 2.92, HBA 8, HBD 2, PSA 115.05, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)c1
InChIKey: QVJKJEAEDPMNGI-DLBZAZTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.48, ALogP 0.15, HBA 11, HBD 2, PSA 146.4, QED 0.48
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-LSDHHAIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CO[C@@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-CABCVRRESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](C(=O)O)CO4)n3)nc(C)n2)ccc1F
InChIKey: MWBCZOIEDAFVFG-UGSOOPFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 487.45, ALogP 0.38, HBA 11, HBD 2, PSA 163.47, QED 0.45
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)c(O)c2)c1)C(=O)O
InChIKey: YJBTUZASSXCAEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.18, ALogP 3.03, HBA 4, HBD 4, PSA 103.78, QED 0.64
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cc(O)cc(O)c2)c1)C(=O)O
InChIKey: SJULDPMCSFALNL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.18, ALogP 3.03, HBA 4, HBD 4, PSA 103.78, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(CC(N)C(=O)O)cc(Cl)c2Cl)c1
InChIKey: LMFIILLOHZCYDW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.21, ALogP 3.62, HBA 3, HBD 2, PSA 72.55, QED 0.87
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc3c(c2)OCCO3)c1)C(=O)O
InChIKey: NEZVGXPNRPFTLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.22, ALogP 3.39, HBA 4, HBD 2, PSA 81.78, QED 0.86
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(CO)c2)c1)C(=O)O
InChIKey: RJANMPORFOUXTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.21, ALogP 3.11, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(CO)cc2)c1)C(=O)O
InChIKey: MJNYDAQZWNWITE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.21, ALogP 3.11, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): Nc1cccc(-c2cc(CC(N)C(=O)O)cc(Cl)c2Cl)c1
InChIKey: GZZKAOLAJKKHOC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.2, ALogP 3.2, HBA 3, HBD 3, PSA 89.34, QED 0.75
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(S(N)(=O)=O)c2)c1)C(=O)O
InChIKey: CDKACIGVXOHPFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.26, ALogP 2.26, HBA 4, HBD 3, PSA 123.48, QED 0.72
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(S(N)(=O)=O)cc2)c1)C(=O)O
InChIKey: JULUTFHBMAQDKX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.26, ALogP 2.26, HBA 4, HBD 3, PSA 123.48, QED 0.72
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)nc2)c1)C(=O)O
InChIKey: YAOLWMXTZFNMCH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): NC(Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant rat GluK1(Q)1b receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-CQSZACIVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat cloned GluA1o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
InChIKey: CNWZAPSUIANDKJ-VFXQQOAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 626.8, ALogP 3.96, HBA 6, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
InChIKey: ZYBZKGMEENWLMP-ZVEXDJQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1292.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZZBNDGZTPEYGP-SNZVYYTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 647.82, ALogP 3.25, HBA 6, HBD 5, PSA 150.78, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N(c1ccccc1)c1ccccc1
InChIKey: AAUPKJITIZNIAU-AJQTZOPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gammaS binding assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 576.7, ALogP 4.31, HBA 5, HBD 3, PSA 115.97, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N1CCc2ccccc2C1
InChIKey: RMFGZBFRUYKMOT-URLMMPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 540.66, ALogP 2.53, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-JYFHCDHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)[C@H]1CSCSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-AGGIAQGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(N)=O)NC1=O
InChIKey: WULOQGGUYZIMME-CNXZJCAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor transfected in C6 cells by liquid scintillation counting assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 694.88, ALogP 1.67, HBA 9, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: LCOADPCHIJVFTI-MYHRABSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor transfected in C6 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 695.86, ALogP 2.27, HBA 9, HBD 7, PSA 199.95, QED 0.15
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)[C@H]1C5
InChIKey: XIPLMTRDNJBQQR-XQSZSLLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 490.65, ALogP 6.24, HBA 3, HBD 2, PSA 48.49, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(CO)C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: TUCMKNSLNAOLIZ-BTPDRXCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gammaS binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 331.37, ALogP 0.11, HBA 6, HBD 3, PSA 90.23, QED 0.68
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCCO1)CC3
InChIKey: BSCRKXLANCGZGY-QEBLJORPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-LMONUYQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]D-Ala2,N-Me-Phe4,Gly5-ol]-Enkephalin from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GUKNLRIKARVQIX-OBBCHVIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor transfected in C6 cells by liquid scintillation counting assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 678.84, ALogP 0.57, HBA 9, HBD 7, PSA 205.74, QED 0.16
Compound (SMILES): O/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): S=c1ccc2ccccc2o1
InChIKey: FRZDLTCXOSFHJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.21, ALogP 3.16, HBA 2, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): O=c1ccc2ccccc2s1
InChIKey: MDYPJPPXVOPUNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.21, ALogP 2.26, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): S=c1ccc2ccccc2s1
InChIKey: ZOVFLKOKOZVLQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 178.28, ALogP 3.63, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): C#CCOc1ccc2ccc(=S)oc2c1
InChIKey: QDQGOKLMXLFHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.26, ALogP 3.17, HBA 3, HBD 0, PSA 22.37, QED 0.57
Compound (SMILES): S=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: ZYZOYAFWDNUIHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.39, ALogP 4.32, HBA 6, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): C#CCCCOc1ccc2ccc(=S)oc2c1
InChIKey: WENHDPXCLGKFGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.31, ALogP 3.95, HBA 3, HBD 0, PSA 22.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncn(C)n4)c3)n2)cn1
InChIKey: KXAHIMXTQGQLOX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 362.4, ALogP 1.56, HBA 9, HBD 1, PSA 95.45, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4nc5ccccc5[nH]4)c3)n2)cn1
InChIKey: VLBJTTAPCQKBLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 397.44, ALogP 3.31, HBA 7, HBD 2, PSA 93.42, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncccn4)c3)n2)cn1
InChIKey: YQANMBGICJVOQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 359.39, ALogP 2.23, HBA 8, HBD 1, PSA 90.52, QED 0.59
Compound (SMILES): COCCOc1cnc(Nc2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIKey: SIISJHSKRHFWPX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.47, ALogP 2.25, HBA 10, HBD 1, PSA 108.98, QED 0.4
Compound (SMILES): CN1CCN(Cc2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)CC1
InChIKey: WHAXNYVEJQCIRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 471.57, ALogP 1.97, HBA 10, HBD 1, PSA 97, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): CC(C)n1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: GLAYRUJLRHEBAB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 467.54, ALogP 3.67, HBA 10, HBD 1, PSA 108.34, QED 0.39
Compound (SMILES): CN1CCC(n2cc(-c3cnc(Nc4cccc(Cn5nc(-c6cnn(C)c6)ccc5=O)c4)nc3)cn2)CC1
InChIKey: SKYVULSSHXSXRL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 522.62, ALogP 3.36, HBA 11, HBD 1, PSA 111.58, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(CCO)c5)cn4)c3)n2)cn1
InChIKey: DKMGJVAFZLFION-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 469.51, ALogP 2.08, HBA 11, HBD 2, PSA 128.57, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cncs5)cn4)c3)n2)cn1
InChIKey: JFYGIIPYVUWXED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 442.51, ALogP 3.35, HBA 10, HBD 1, PSA 103.41, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cccnc5)cn4)c3)n2)cn1
InChIKey: UPRHYUFSOFTSOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 436.48, ALogP 3.29, HBA 9, HBD 1, PSA 103.41, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: OSQGJQQBVUJUOW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 438.5, ALogP 3.23, HBA 9, HBD 1, PSA 95.45, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)n2)cn1
InChIKey: ZPPSZAJURBXEBB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)nc2)cn1
InChIKey: VDYXDDDSMTVGTJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 436.48, ALogP 3.29, HBA 9, HBD 1, PSA 103.41, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccncc5)ccc4=O)c3)nc2)cn1
InChIKey: ZEUQTNFIAHACIS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.48, ALogP 3.29, HBA 9, HBD 1, PSA 103.41, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(Cl)c(C(F)(F)F)c5)ccc4=O)c3)nc2)cn1
InChIKey: ZAAZRCOJDBRQBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 537.93, ALogP 5.56, HBA 8, HBD 1, PSA 90.52, QED 0.3
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1
InChIKey: DKQXJYSYPIMUQW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 460.5, ALogP 3.76, HBA 9, HBD 1, PSA 114.31, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(S(C)(=O)=O)cc5)ccc4=O)c3)nc2)cn1
InChIKey: IKRNEMCIYHPNQS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 513.58, ALogP 3.3, HBA 10, HBD 1, PSA 124.66, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(S(C)(=O)=O)c5)ccc4=O)c3)nc2)cn1
InChIKey: MAGQEQDAGPVXHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.58, ALogP 3.3, HBA 10, HBD 1, PSA 124.66, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(C(=O)O)c(F)c5)ccc4=O)c3)nc2)cn1
InChIKey: HRQDDDJWAOLLID-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 497.49, ALogP 3.73, HBA 9, HBD 2, PSA 127.82, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C(=O)O)c5)ccc4=O)c3)nc2)cn1
InChIKey: MIEFGXCZZGDPPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.5, ALogP 3.59, HBA 9, HBD 2, PSA 127.82, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(C)c5)cn4)c3)n2)cc1F
InChIKey: ITMGBWGCDVZVHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 510.53, ALogP 3.39, HBA 9, HBD 2, PSA 119.62, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(C)c5)cn4)c3)n2)cc1F
InChIKey: ZNVDPMGYCGHTPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.56, ALogP 3.73, HBA 9, HBD 1, PSA 110.83, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(CCO)c5)ccc4=O)c3)nc2)cn1
InChIKey: BFARCCDJRNFGJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.51, ALogP 2.08, HBA 11, HBD 2, PSA 128.57, QED 0.35
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FPJQZQVJJJZJAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1764 nM (pChEMBL 5.75)
Descriptors: MW 378.47, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: CNXJBRGDAVLMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 392.5, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ZDMYWBINNHRQSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.5, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ZVGHDLSDCKYYQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.55, ALogP 3.43, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: GQRQPNBWUJLYJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 6147 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.63, ALogP 4.89, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: CDSYKNVOLLYMDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.03, ALogP 4.46, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: QCTSXANCQCHPGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.58, ALogP 3.94, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(Cl)c1
InChIKey: UKNHWMIAOJCVSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 463.04, ALogP 4.82, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(F)c1
InChIKey: RSWWPJYGMGBREQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.59, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1ccc(F)cc1
InChIKey: QKJBJWSJKXMAOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.59, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CC(NS(=O)(=O)c2cccc(F)c2)C1
InChIKey: GVXPQDLBKKPLNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.5, ALogP 2.99, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC(C)c1ccccc1OCCN1CC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: VEDGZTHUZRJSLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.5, ALogP 2.99, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(Cl)c1
InChIKey: GYNFDILLXOLFSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.97, ALogP 4.05, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CN(CCOc3ccccc3-c3ccccc3)C2)cn1
InChIKey: QJIYMWVGOGXPNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.51, ALogP 2.13, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cccc(Cl)c2)C3)c1
InChIKey: FLISOHQZOSSHNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 463.04, ALogP 4.82, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cccc(F)c2)C3)c1
InChIKey: BTZVGHPJECWTNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1
InChIKey: DZLVUHJQAQTQCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)c(F)c2)C3)c1
InChIKey: GBFUMVREOPDVJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 464.58, ALogP 4.44, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cc(F)ccc2F)C3)c1
InChIKey: PFJVMLMUWXZLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.58, ALogP 4.44, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1
InChIKey: XEDXTUWUEDMFNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.59, ALogP 2.9, HBA 6, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(Cl)c1
InChIKey: FARUXTURXOFRQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.06, ALogP 5.36, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(F)c1
InChIKey: DQJRXXJMGYCMRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 480.61, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1ccc(F)cc1
InChIKey: ULVDLKNORHFLGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.61, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1ccc(F)c(F)c1
InChIKey: XIXKXTYXCCOARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 498.6, ALogP 4.98, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CC3CCC(C2)N3CCOc2cccc(-c3ccccc3)c2)cn1
InChIKey: IBSXCRRTWCNNBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.61, ALogP 3.44, HBA 6, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIKey: HEYFBJDCLPTMGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 384.5, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.78