lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: VRUMKIZBJUDMDO-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 = 1840 nM (pChEMBL 5.739999771118164)
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 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
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 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 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 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
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 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
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 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 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 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 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 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 = 1100 nM (pChEMBL 5.960000038146973)
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 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 = 2940 nM (pChEMBL 5.53000020980835)
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 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 = 6760 nM (pChEMBL 5.170000076293945)
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 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 = 2090 nM (pChEMBL 5.679999828338623)
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 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 = 1670 nM (pChEMBL 5.78000020980835)
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 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 = 3690 nM (pChEMBL 5.429999828338623)
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 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 = 539 nM (pChEMBL 6.269999980926514)
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 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 = 605 nM (pChEMBL 6.21999979019165)
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 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 = 2370 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 = 2360 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 = 1590 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 171.18, ALogP 1.15, HBA 4, HBD 2, PSA 62.46, QED 0.49
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 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 = 192 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 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 = 145 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 = 197 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 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 = 216 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 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 = 339 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 = 198 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 = 320 nM (pChEMBL 6.5)
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 = 184 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(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 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 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 = 915 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 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 = 881 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 = 349 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 = 226 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 = 206 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 = 328 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 = 558 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 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 = 571 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 = 392 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 = 410 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 = 690 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 = 313 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 = 439 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 = 429 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 = 825 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 = 539 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 = 852 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 = 280 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 = 225 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 = 420 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 = 529 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 = 315 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 = 328 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 = 608 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 = 362 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 = 677 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 = 260 nM (pChEMBL 6.579999923706055)
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 = 294 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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by cocktail assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 482 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 = 481 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 = 605 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 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): CCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: PYCBKUUFGVDPOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.45, ALogP 4.3, HBA 6, HBD 4, PSA 107.62, QED 0.47
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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.64, ALogP 5.92, HBA 8, HBD 5, PSA 149.86, QED 0.12
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Antagonist activity at mouse TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 500.5, ALogP 3.58, HBA 6, HBD 1, PSA 112.86, QED 0.48
Compound (SMILES): CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1
InChIKey: WKSHMJCYWFOADB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 60 mins by HPLC method
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 354.48, ALogP 2.92, HBA 7, HBD 0, PSA 67.79, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1
InChIKey: XEIUUMULWZILRT-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 468.55, ALogP 3.44, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
InChIKey: GRXCLNMCJWKTAT-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.55, ALogP 2.9, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIKey: UMFITWUAMUVHJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 336.37, ALogP 0.72, HBA 5, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: BDKQEENATAIJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.43, ALogP 1.55, HBA 5, HBD 1, PSA 98.93, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
InChIKey: IPKFBGPSWRSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 348.38, ALogP 0.94, HBA 5, HBD 3, PSA 120.93, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIKey: WGTNOJQCRQOJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.41, ALogP 1.54, HBA 4, HBD 1, PSA 89.7, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2)cc1
InChIKey: VUKZKNAWALGCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 332.38, ALogP 1.24, HBA 4, HBD 2, PSA 100.7, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: FNPLXMFGUKXYIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 316.38, ALogP 1.53, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: QJELURSUJAZKKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 346.41, ALogP 1.94, HBA 4, HBD 1, PSA 89.7, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(O)ccc32)cc1
InChIKey: BOAVHKBRXIXQKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.38, ALogP 1.63, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: UVLCSZMJFKEEJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.38, ALogP 1.93, HBA 3, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1
InChIKey: JYBLRFDZVBZKOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.52, ALogP 2.68, HBA 8, HBD 0, PSA 63.72, QED 0.46
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CGJFUPKHNBCZFP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.39, ALogP 3.79, HBA 8, HBD 0, PSA 71.56, QED 0.37
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: YMUDLHBKUTXRGL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.42, ALogP 4.18, HBA 8, HBD 0, PSA 71.56, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CUAINFDJRFUIDT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.36, ALogP 3.4, HBA 8, HBD 0, PSA 71.56, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCc2cn(-c3ccn4ncc(C=O)c4c3)nn2)CC1
InChIKey: UHYDZQALANMGBP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.5, ALogP 2.1, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: HMVJSLZLZZJKHU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.35, ALogP 3.59, HBA 7, HBD 0, PSA 54.49, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: ILRFVZOWNPFKOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 456.38, ALogP 3.98, HBA 7, HBD 0, PSA 54.49, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: XEJNCXFNKSUHHY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.41, ALogP 4.37, HBA 7, HBD 0, PSA 54.49, QED 0.38
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1)c1ccccc1
InChIKey: MTYYLZNJETVGMC-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in electrically-stimulated guinea pig isolated ileum assessed as inhibition of muscle contraction
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.57, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccc(F)c(F)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: PHOLQTOCUNZALP-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in electrically-stimulated guinea pig isolated ileum assessed as inhibition of muscle contraction
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.54, ALogP 4.71, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CNC(=O)OCCC(CCc1ccccc1)N(C)C
InChIKey: GZKKEWGBUYVYBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: ALBLPWJXHPQGKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CNC(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: ACNLECJOXSDIBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 292.42, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84