lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)n1
InChIKey: RSFUIKVGQYHKFQ-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 = 2398.83 nM (pChEMBL 5.619999885559082)
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 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 = 2344.23 nM (pChEMBL 5.630000114440918)
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 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 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Agonist activity at human 5HT1F receptor expressed in LM(tk-) cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
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: Agonist activity at human 5HT1F receptor expressed in LM(tk-) cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
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)n2)CC1
InChIKey: LVHCUDPPWWXJGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at human 5HT1F receptor expressed in LM(tk-) cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.39, ALogP 3, HBA 4, HBD 1, PSA 62.3, QED 0.87
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: Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by liquid scintillation counting analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 591, ALogP 7.78, HBA 3, HBD 3, PSA 91.42, QED 0.16
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: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
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: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
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: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 463.55, ALogP 5.48, HBA 4, HBD 3, PSA 91.32, QED 0.41
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: Binding Assay: The binding assay was performed by a filtration method in a 384 well format. Membranes at a final protein concentration of 6 μg/well were incubated with 125I-glucagon at 0.3 nM and in the presence of compound for 2 hours at room temperature in a total reaction volume of 40 μL per well. Assay buffer consisted of 50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2 and 0.2% BSA. 30 μL of the reaction was then transferred to PEI treated filter plates and followed by filter aspiration. Plates were then washed 5x and allowed to dry at room temperature overnight. The next day the bottom of the plate was covered with seal tape and scintillant was added. Total counts retained by the filters were quantified with a Top Count instrument.
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 635.99, ALogP 8.23, HBA 4, HBD 3, PSA 91.32, QED 0.16
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: 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 = 67 nM (pChEMBL 7.170000076293945)
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: 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.44, ALogP 7.87, HBA 4, HBD 3, PSA 91.32, QED 0.18
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: KXLCPBBAUBBGQU-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 = 162.18 nM (pChEMBL 6.789999961853027)
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 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 = 190.55 nM (pChEMBL 6.71999979019165)
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 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 = 141.25 nM (pChEMBL 6.849999904632568)
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 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 = 144.54 nM (pChEMBL 6.840000152587891)
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 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 = 194.98 nM (pChEMBL 6.710000038146973)
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 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 = 346.74 nM (pChEMBL 6.460000038146973)
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 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 = 213.8 nM (pChEMBL 6.670000076293945)
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 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 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 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 = 338.84 nM (pChEMBL 6.46999979019165)
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 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 = 199.53 nM (pChEMBL 6.699999809265137)
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 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 = 323.59 nM (pChEMBL 6.489999771118164)
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 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 = 186.21 nM (pChEMBL 6.730000019073486)
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 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 = 123.03 nM (pChEMBL 6.909999847412109)
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 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 = 181.97 nM (pChEMBL 6.739999771118164)
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 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 = 912.01 nM (pChEMBL 6.039999961853027)
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 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 = 436.52 nM (pChEMBL 6.360000133514404)
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 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 = 891.25 nM (pChEMBL 6.050000190734863)
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 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 = 346.74 nM (pChEMBL 6.460000038146973)
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 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 = 223.87 nM (pChEMBL 6.650000095367432)
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 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 = 204.17 nM (pChEMBL 6.690000057220459)
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 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 = 331.13 nM (pChEMBL 6.480000019073486)
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 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 = 562.34 nM (pChEMBL 6.25)
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 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 = 1230.27 nM (pChEMBL 5.909999847412109)
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 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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)c1
InChIKey: ASPTVCAIZUMSQD-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 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1ccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)cc1
InChIKey: XMWGQJFOSNUREQ-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 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O
InChIKey: IOPFZRYSJBAJKW-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 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): COc1cccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)c1
InChIKey: HDKXWARCXQYIAT-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)cc1
InChIKey: KTTFNCDLAAHIHN-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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: ZTKANWJSMJTJIC-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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: QFDLOJXOFDOYRQ-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 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XBGXSTYESQRXGS-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 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: HQCZMAMHDUZIQK-LLVKDONJSA-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 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: DEYTYOJBAMNYIF-LLVKDONJSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2c(F)cccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: CYHGCAMRFRTVNB-LLVKDONJSA-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(F)cc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: NVEKCDJVMYTAFR-LLVKDONJSA-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 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(F)ccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RCDQKVBDSTXSDA-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 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.82, ALogP 3.74, HBA 6, HBD 0, PSA 84.04, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cc(F)cc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: QIYBZCGKVJEWIW-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.82, ALogP 3.74, HBA 6, HBD 0, PSA 84.04, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XMCQBEJBDBCTHO-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 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.81, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2cccnc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: KTBLRMYPCXFORO-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 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.81, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ncccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JPFLOHQXYYSEHH-LLVKDONJSA-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ncccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JOMMDPIYNHVGJE-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 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.82, ALogP 3, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cn2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: FGVQJXXTURXJIB-LLVKDONJSA-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cccc(F)n2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: GHEHJUABDKEKSE-LLVKDONJSA-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 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RXRVCJFGSOVYLG-LLVKDONJSA-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 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cnccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: LSJJGFNMKOEQBS-LLVKDONJSA-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cncc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: TZPFLHIVLZVLGJ-LLVKDONJSA-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cncc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: ULJHVEYTERUWJO-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 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.82, ALogP 3, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)nc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: OYWFMCXPXSPBMQ-LLVKDONJSA-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 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C=CC(=O)N1CCCC1c1ccco1
InChIKey: ZUUFKTBKSJLWIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck (unknown origin)
Measurement: Ki > 1250000 nM (pChEMBL 2.9030001163482666)
Descriptors: MW 191.23, ALogP 2.13, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): O=C(CCS)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: HOQRDOJMKQYQRN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Irreversible inhibition of wild type c-Src (unknown origin) assessed as inhibition constant by fluorimetric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.49, ALogP 3.82, HBA 7, HBD 5, PSA 107.62, QED 0.37
Compound (SMILES): CCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: PYCBKUUFGVDPOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck (unknown origin)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.45, ALogP 4.3, HBA 6, HBD 4, PSA 107.62, QED 0.47
Compound (SMILES): CN1CCN(C(=O)CCSCCC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)C(c2ccccc2)C1
InChIKey: DVTRVQNSMOJXCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 625.8, ALogP 5.53, HBA 9, HBD 4, PSA 131.17, QED 0.14
Compound (SMILES): O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: DMXWTHVOLSODIU-RUZDIDTESA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of c-Yes (unknown origin)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 568.68, ALogP 6.41, HBA 8, HBD 4, PSA 141.07, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIKey: VKMLXLHRFKTEPP-LJQANCHMSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of c-Yes (unknown origin)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.64, ALogP 5.92, HBA 8, HBD 5, PSA 149.86, QED 0.12
Compound (SMILES): CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: YUWNTCLBUZQGFQ-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase keto-reductase domain (unknown origin)
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 454.57, ALogP 4.46, HBA 3, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: YIALDVKIZRKENL-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase keto-reductase domain (unknown origin)
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 466.59, ALogP 4.53, HBA 4, HBD 0, PSA 65.87, QED 0.56
Compound (SMILES): CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2)N(CC2CN(C(=O)C3CC3)C2)C1=O
InChIKey: JBJNFIPNVKPXEA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase keto-reductase domain (unknown origin)
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.56, ALogP 4.88, HBA 3, HBD 0, PSA 52.98, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21
InChIKey: HUYQXQKANYTHPW-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase keto-reductase domain (unknown origin)
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.58, ALogP 4.01, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccccc12
InChIKey: COLHTAJZZCFZDN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: Inhibition of recombinant APOBEC3A (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.38, ALogP 2.69, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CC(=O)/C=C\C(=O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)c2ccccc2n1
InChIKey: HJOUTBMLNFVQDG-SREVYHEPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of APOBEC3G (unknown origin) using ssDNA oligomer 5'-6-FAM-AAA-TAT-TCC-CTA-ATA-GAT-AAT-GTG-A-TAMRA-3' by fluorescence-based deamination assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.46, ALogP 3.73, HBA 8, HBD 1, PSA 114.8, QED 0.37
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: PQZOJXYSZWLDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 336.4, ALogP 5.08, HBA 3, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: IIENEOKAKZAFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.39, ALogP 5.22, HBA 3, HBD 1, PSA 46.5, QED 0.48
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: AYJWEYGACPJTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 370.84, ALogP 5.74, HBA 3, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: OIURMUZLFZOZIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.42, ALogP 5.09, HBA 4, HBD 1, PSA 55.73, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: KFGVCKLINBSYTQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.49, ALogP 2.24, HBA 7, HBD 3, PSA 126.23, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PUQFAZBAPCKZKN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.59, ALogP 3.11, HBA 7, HBD 2, PSA 106.69, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: UXIGAYGUDGBPOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: LBMPEUDJKWLTOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 1.99, HBA 7, HBD 3, PSA 126.23, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: DEEIBAOTOOOOIG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 2, PSA 103.45, QED 0.59
Compound (SMILES): COC(=O)COc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: DRRUMZPUGPNKLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.57, ALogP 2.61, HBA 8, HBD 2, PSA 112.68, QED 0.47
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: QSSKKSGGXPWDPC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.57, ALogP 2.77, HBA 7, HBD 2, PSA 103.45, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)cc1
InChIKey: SNUDLLACDRMNDB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: PQVIVJUHYDLYRA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.6, ALogP 3.62, HBA 7, HBD 2, PSA 103.45, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(C(=O)OC(C)C)c4)CC3)c12
InChIKey: UMDIEKHQTFPTBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.6, ALogP 3.62, HBA 7, HBD 2, PSA 103.45, QED 0.5
Compound (SMILES): CCC(C)OC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: ZCVGUOHAEJQFRY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.62, ALogP 4.01, HBA 7, HBD 2, PSA 103.45, QED 0.46
Compound (SMILES): C#CCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: HFBCKXXEXNDPEJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.57, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: SOGKOUURZPAQPP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.52, ALogP 2.53, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ncc34)CC2)c1
InChIKey: VUTDBZFATUOXQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.5, ALogP 1.93, HBA 8, HBD 2, PSA 116.34, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1
InChIKey: UMQNZSBIZJEBSD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.52, ALogP 2.53, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4c3CC(=O)N4)CC2)c1
InChIKey: SGTQAYSNMALFSG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 1.54, HBA 8, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: NEAFSODAYAUEGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.44, ALogP 1.68, HBA 7, HBD 3, PSA 126.23, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccncn3)CC2)c1
InChIKey: AUHOGGLIKKHJMN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 2, PSA 110.44, QED 0.79
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3cc(N)ncn3)CC2)c1
InChIKey: WLWQRWYWHSJFFX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 370.41, ALogP 0.78, HBA 8, HBD 3, PSA 136.46, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIKey: IDQFWWKUZNCJCP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.41, ALogP 0.78, HBA 8, HBD 3, PSA 136.46, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3cc(NC(C)=O)ncn3)CC2)c1
InChIKey: WRWOUEHJMWGBKY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.45, ALogP 1.16, HBA 8, HBD 3, PSA 139.54, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1
InChIKey: DFNYHODYPRNKAK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.45, ALogP 1.16, HBA 8, HBD 3, PSA 139.54, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C#N)c34)CC2)c1
InChIKey: UVPTTYAFVRRFMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.53, ALogP 2.4, HBA 8, HBD 2, PSA 127.24, QED 0.54
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1
InChIKey: HXOGWFKVKCOUQG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 454.51, ALogP 2.67, HBA 7, HBD 2, PSA 103.45, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)cc34)CC2)c1
InChIKey: SXLCBECQMMDJSN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
InChIKey: RKAKGPYRNHXPDK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.15, HBA 7, HBD 2, PSA 103.45, QED 0.54
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: PRNCXCNGOBQGGJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP 3.42, HBA 7, HBD 2, PSA 106.69, QED 0.54
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIKey: KORKKQLDGMHNKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-stimulated calcium flux after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 3.58, HBA 6, HBD 1, PSA 112.86, QED 0.48