lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3cc4cc([N+](=O)[O-])ccc4o3)cs2)cc1
InChIKey: ZSRRFBDLPWBOCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 34080 nM (pChEMBL 4.46999979019165)
Descriptors: MW 410.41, ALogP 5.12, HBA 7, HBD 2, PSA 119.53, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: SPHFMYWMEYSLDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: KEQNUGVULOPCBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.38, ALogP 5.02, HBA 8, HBD 2, PSA 153.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: QRPSNKDWOXAPML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41130 nM (pChEMBL 4.389999866485596)
Descriptors: MW 398.38, ALogP 5.25, HBA 6, HBD 2, PSA 110.3, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: VBCXDEQSQSZOBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30560 nM (pChEMBL 4.510000228881836)
Descriptors: MW 414.83, ALogP 5.76, HBA 6, HBD 2, PSA 110.3, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: CTKNCRMYRUSOHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28190 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: GYPCSABGLCTXBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.28, ALogP 5.71, HBA 6, HBD 2, PSA 110.3, QED 0.21
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NUFBSNVYZRUJSW-XMMPIXPASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 511.6, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON([C@H](CCNS(C)(=O)=O)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KUDQLMASLRCXLF-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 485.58, ALogP 1.5, HBA 7, HBD 3, PSA 142.11, QED 0.32
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QHHHTEGVVKPDKH-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 449.53, ALogP 2.08, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)Cc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NJZUERVIVLYZMO-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.63, ALogP 3.31, HBA 6, HBD 3, PSA 125.04, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIKey: UJKKQEHHLXCTJE-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 479.56, ALogP 2.09, HBA 7, HBD 3, PSA 134.27, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(=O)Cc3ccccc3)C(=O)NO)cc2)cc1
InChIKey: WVPKYEATTXWJLC-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 555.65, ALogP 3.32, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccccc1
InChIKey: RAYJCTCOKFKWEF-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 373.43, ALogP 0.42, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WQCXDERWRJMJQA-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 567.62, ALogP 3.25, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): Nc1nc(NC2CCNC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: YMXLDCZQTRKESQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.41, ALogP 3.73, HBA 6, HBD 3, PSA 75.86, QED 0.65
Compound (SMILES): Nc1nc(NC2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: SLBVAANRRMKKSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.42, ALogP 4.55, HBA 6, HBD 2, PSA 73.06, QED 0.68
Compound (SMILES): Nc1nc(N2CCC(N)CC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: FVFVZPUHPYUHSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 393.44, ALogP 3.89, HBA 6, HBD 2, PSA 81.06, QED 0.69
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)c1ccccc1
InChIKey: HWRPIPZSOBLKRE-YUYOIQRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 844.07, ALogP 4.46, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IYOSRBUHFCAZEI-YUYOIQRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 844.07, ALogP 4.25, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UGWNTLZVLZDQMG-YSROBQEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 830.04, ALogP 4.21, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: ZDSCNXMYLDWNIC-KYOPYDKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 901.12, ALogP 3.72, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: RKFZVNUOHJTUPP-FYFZTIDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 929.18, ALogP 4.33, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WSINNSBLQGGXAE-ZEWNOJEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.6, ALogP -1.94, HBA 8, HBD 8, PSA 243.04, QED 0.12
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3)nn21
InChIKey: QBUOECJLFIDNSJ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.38, ALogP 3.82, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3F)nn21
InChIKey: FQOLWDPAUKSMQI-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(F)c3)nn21
InChIKey: XNPZDDKYIFICGX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3)nn21
InChIKey: QJSMXSGBRGRDPQ-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3F)nn21
InChIKey: GXQRNXDPTQTNGB-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: JWASULNSAUODII-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: OCFSDAJLTQKCRZ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: HYYRIYHTCGCJAV-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3Cl)nn21
InChIKey: MFXBAYYVDUZZGK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(Cl)c3)nn21
InChIKey: IJRZBSAVSSXKDK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cc3)nn21
InChIKey: BLLHYNOHSXJZLV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: WHCICPOULZQPGX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: VRUMKIZBJUDMDO-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: USEXCVYSJAVKJK-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C(F)(F)F)cc3)nn21
InChIKey: SXZJVGLIIPCOQY-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.38, ALogP 4.84, HBA 4, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): CCc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: QHBCMUOODAYCHJ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.44, ALogP 4.39, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C#N)cc3)nn21
InChIKey: SXIOMOGBYDDZES-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.39, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): CCOc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: IIBNQEGKVRTWPJ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.43, ALogP 4.22, HBA 5, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn21
InChIKey: FKOGCKIUUREBFE-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.38, ALogP 4.72, HBA 5, HBD 0, PSA 56.59, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ncccc3F)nn21
InChIKey: AUELYFXCNFIYTQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ncccc3C(F)(F)F)nn21
InChIKey: YQIKKSZFTKBIHM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1cccnc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: FDOYYZCWXGWLBU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): Cc1ccnc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: QMPKQXCCCBUHDD-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cc(C(F)(F)F)ccn3)nn21
InChIKey: QOLOJLRTGJOOHZ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1ccnc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: OSECFWDEDLOCNT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: GEGIAVRPQXRUNF-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: IBASTFUEMNZDNE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)n1
InChIKey: RSFUIKVGQYHKFQ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(C(F)(F)F)n3)nn21
InChIKey: QSMJJUXIKHNQRD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)n1
InChIKey: DRVFUWPHGJGANW-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): O=C(O)c1cccc(=S)n1O
InChIKey: BNYCWOPXGQKREA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 171.18, ALogP 1.15, HBA 4, HBD 2, PSA 62.46, QED 0.49
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CC1
InChIKey: DHGAOXXHXZSEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 340.4, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2F)CC1
InChIKey: SGSLWTIFTLMNRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 358.39, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN1CCC(C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2F)CC1
InChIKey: XAKAENGNLKUSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.39, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN1CCC(C(=O)c2cc(F)cc(NC(=O)c3ccc(F)cc3)c2)CC1
InChIKey: NMVUEIYZQDINJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 358.39, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN1CCC(C(=O)c2ccc(F)c(NC(=O)c3ccc(F)cc3)c2)CC1
InChIKey: PTPSZVFWHZLONY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.39, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2Cl)CC1
InChIKey: KOLJLQASEDCYOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.84, ALogP 4.26, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1c(NC(=O)c2ccc(F)cc2)cccc1C(=O)C1CCN(C)CC1
InChIKey: CYRRPECAYRQUSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.43, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1c(NC(=O)c2ccc(F)cc2)cccc1C(=O)C1CCN(C)CC1
InChIKey: URVFZUFGMKDWLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.42, ALogP 3.61, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2O)CC1
InChIKey: MRCKZBPFOLSZEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.4, ALogP 3.31, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)n2)CC1
InChIKey: LVHCUDPPWWXJGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 341.39, ALogP 3, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CN1CCC(C(=O)c2cncc(NC(=O)c3ccc(F)cc3)c2)CC1
InChIKey: WMTONJRMMFEVCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 3, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CN1CCC(C(=O)c2ccnc(NC(=O)c3ccc(F)cc3)c2)CC1
InChIKey: HOJRYSIQVIPXKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor by radioligand binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.39, ALogP 3, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(N2CCCCC2)=NC12CCC(C(C)(C)C)CC2
InChIKey: RSTWUMARZLVIKV-OLYGOTPTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at recombinant human glucagon receptor expressed in CHO cells assessed as inhibition of glucagon-stimulated intracellular cAMP formation preincubated for 30 mins followed by glucagon stimulation measured after 45 mins by LANCE assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.71, ALogP 5, HBA 5, HBD 2, PSA 102.31, QED 0.52
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(C2CCCCC2)=NC12CCC(C(C)(C)C)CC2
InChIKey: PTRTYSISBCSORS-XSUYSUAISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at recombinant human glucagon receptor expressed in CHO cells assessed as inhibition of glucagon-stimulated intracellular cAMP formation preincubated for 30 mins followed by glucagon stimulation measured after 45 mins by LANCE assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 589.83, ALogP 6.79, HBA 6, HBD 2, PSA 116.23, QED 0.35
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC([Si](C)(C)C)CC2
InChIKey: RBMROQXTXSWPGO-IXDCWVCYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at recombinant human glucagon receptor expressed in CHO cells assessed as inhibition of glucagon-stimulated intracellular cAMP formation preincubated for 30 mins followed by glucagon stimulation measured after 45 mins by LANCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 607.84
Compound (SMILES): CC(C)(C)CCOc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)c1
InChIKey: BKPCTAJENJTTAU-WHPMNUFOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at recombinant human glucagon receptor expressed in CHO cells assessed as inhibition of glucagon-stimulated intracellular cAMP formation preincubated for 30 mins followed by glucagon stimulation measured after 45 mins by LANCE assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 683.94, ALogP 8.08, HBA 7, HBD 2, PSA 125.46, QED 0.21
Compound (SMILES): CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)cc(Cl)cc12
InChIKey: BXIHDDDPFHQOPE-AMGIVPHBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of glucagon-stimulated intracellular cAMP formation preincubated for 30 mins followed by glucagon stimulation measured after 30 mins by liquid scintillation counting analysis in presence of [125I]-cAMP
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 591, ALogP 7.78, HBA 3, HBD 3, PSA 91.42, QED 0.16
Compound (SMILES): CCC[C@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: HIRNUSYVYKEUGW-MHZLTWQESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 482.58, ALogP 5.7, HBA 5, HBD 3, PSA 96.25, QED 0.25
Compound (SMILES): CC1(C)CC(C(Nc2cnc(-n3cc(C(F)(F)F)cn3)nc2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
InChIKey: YDXHIJKYXAXQTE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 516.52, ALogP 4.48, HBA 7, HBD 3, PSA 122.03, QED 0.38
Compound (SMILES): Cc1cc2ccccc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1
InChIKey: JHYVBNOMIUNRJS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.56, ALogP 5.34, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Cc1cc2cc(F)ccc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1
InChIKey: YZUWLDZGWNDIRB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.55, ALogP 5.48, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CC(C)C[C@@H](Nc1cnc(C(=O)NCCC(=O)O)nc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QUAMXPOGDSVRGC-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.52, ALogP 5.57, HBA 5, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIKey: DROAORWMIULFBS-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from human glucagon receptor expressed in Chem-1 cell membranes after 6 to 10 hrs by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.51, ALogP 4.96, HBA 6, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl
InChIKey: GPKUFXAKPUJEDG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293 cell membranes assessed as inhibition of glucagon-stimulated intracellular cAMP formation preincubated for 30 mins followed by glucagon stimulation measured after 5 mins by TR-FRET analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 635.99, ALogP 8.23, HBA 4, HBD 3, PSA 91.32, QED 0.16
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2cc(C(C)C)cc(C(F)(F)F)c2-c2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: TUTRKCPVPQPUAO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from full length human glucagon receptor expressed in HEK293 cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 677.09, ALogP 9.96, HBA 3, HBD 3, PSA 78.43, QED 0.15
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: UOXBWPOEKZEVKV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from full length human glucagon receptor expressed in HEK293 cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.87, ALogP 7.8, HBA 3, HBD 3, PSA 78.43, QED 0.2
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NCc2cc(Cl)cc(C(F)(F)F)c2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIKey: KPVSJEREKOMPTE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from full length human glucagon receptor expressed in HEK293 cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.44, ALogP 7.87, HBA 4, HBD 3, PSA 91.32, QED 0.18
Compound (SMILES): O=C(NCCCc1ccccc1)c1nc2ccccc2c(=O)n1O
InChIKey: UJCPYABYXFWLGD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.35, ALogP 2, HBA 5, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: KXLCPBBAUBBGQU-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: KLSJFJAHROCGEA-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2Cl)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: HYAAZJQYLLTXKU-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: QKAZJCXUZRWPNM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: BGUIRBNHGKTOPB-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(F)cn3)cc2C1=O
InChIKey: IOYNXGIRDDXRFS-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cc1cccc(N2C[C@@H](C)n3nc(COc4ccc(F)cn4)cc3C2=O)c1
InChIKey: FKKBESIUKQKYJF-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cc1ccc(N2C[C@@H](C)n3nc(COc4ccc(F)cn4)cc3C2=O)cc1
InChIKey: BPHWUMREZIPGSU-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): COc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(F)cn3)cc2C1=O
InChIKey: ZMDMWMUPQKNAJR-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): COc1cccc(N2C[C@@H](C)n3nc(COc4ccc(F)cn4)cc3C2=O)c1
InChIKey: PBCPLVFHKQAVKE-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3nc(COc4ccc(F)cn4)cc3C2=O)cc1
InChIKey: JXBXXEWXCXDUMT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: PEEXJDXBNCPWGK-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.35, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cc(F)ccc2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: XNFBWAVTBOEFJJ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.35, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2c(F)cccc2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: XZSAKNPPGWFFLD-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.35, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: SCQPJPDAYDVHLT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.36, ALogP 2.61, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2cccnc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: UQSJWXCQTOPMAK-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.36, ALogP 2.61, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccncc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: YSFRQQCEKKYIKM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.36, ALogP 2.61, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cn2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: KACGPOODXPEZQJ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.35, ALogP 2.75, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: DLROKLGBBZKUNE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XDRWUVOKDOFEAT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccccc2Cl)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: YHXZMTZWHIARPT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.27, ALogP 4.39, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: PSGGQNSMUNJSKW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.27, ALogP 4.39, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JQWRZCNHUUIRBS-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.27, ALogP 4.39, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O
InChIKey: IVEOTHVAKQRPAZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68