lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: KGZHRAVDXGQUQM-WCQGTBRESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 548.45, ALogP 2.57, HBA 8, HBD 4, PSA 145.88, QED 0.37
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NC[C@H](C)OC)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: GJPLARNFXUUBBL-WCQGTBRESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 548.45, ALogP 2.57, HBA 8, HBD 4, PSA 145.88, QED 0.37
Compound (SMILES): COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: YUIMYCWGBSPTMS-OLZOCXBDSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 578.48, ALogP 2.2, HBA 9, HBD 4, PSA 155.11, QED 0.31
Compound (SMILES): COCC(COC)(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: MSAWOCRILUSFHL-KGLIPLIRSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 622.53, ALogP 2.22, HBA 10, HBD 4, PSA 164.34, QED 0.26
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NCC3OCCO3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: DWXYBCSTQUSGMP-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.43, ALogP 1.91, HBA 9, HBD 4, PSA 155.11, QED 0.38
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NC3COC(C)(C)OC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WBDULDQSWCLBSA-OLZOCXBDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 590.49, ALogP 2.69, HBA 9, HBD 4, PSA 155.11, QED 0.38
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NCC3(C)OCCO3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: UMWHLJZBXHUEFM-NEPJUHHUSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 576.46, ALogP 2.3, HBA 9, HBD 4, PSA 155.11, QED 0.37
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NCCN3CCCC3=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: HVULSOWCXOBALT-OLZOCXBDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 587.49, ALogP 2.16, HBA 8, HBD 4, PSA 156.96, QED 0.35
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NCCN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WTCOTJYXQLBELV-KGLIPLIRSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 589.5, ALogP 1.87, HBA 9, HBD 4, PSA 149.12, QED 0.34
Compound (SMILES): CO[C@H]1CN(c2nc(C(=O)NN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: SJUMWFCISJATFN-NEPJUHHUSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.45, ALogP 1.79, HBA 9, HBD 4, PSA 149.12, QED 0.4
Compound (SMILES): CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: XHLRICGKGAEKEB-PWSUYJOCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.39, ALogP 3.27, HBA 8, HBD 3, PSA 133.33, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: BMQFAHOPSKEIHS-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.4, ALogP 2.6, HBA 9, HBD 3, PSA 138.26, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: OSHOLVCAJUAKIU-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.39, ALogP 3.27, HBA 8, HBD 3, PSA 133.33, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3ccncn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: PUERARBRJYRHQA-PWSUYJOCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.39, ALogP 3.27, HBA 8, HBD 3, PSA 133.33, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3cncnc3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: AHFWNEDKDLPNEU-NEPJUHHUSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.39, ALogP 3.27, HBA 8, HBD 3, PSA 133.33, QED 0.46
Compound (SMILES): COc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1
InChIKey: DTISYFUURJSZEL-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 571.44, ALogP 3.28, HBA 10, HBD 3, PSA 151.79, QED 0.37
Compound (SMILES): COCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: HJHYIVAJQXEXCN-NEPJUHHUSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 543.43, ALogP 3.28, HBA 9, HBD 3, PSA 134.6, QED 0.39
Compound (SMILES): COc1ccnc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1
InChIKey: SZSDINAPKOESMU-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.42, ALogP 3.27, HBA 9, HBD 3, PSA 142.56, QED 0.41
Compound (SMILES): CO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WGUQUFAQRYHLPM-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.41, ALogP 3.21, HBA 8, HBD 3, PSA 125.37, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: MVAFQBHRHCIMSF-PWSUYJOCSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 513.41, ALogP 3.21, HBA 8, HBD 3, PSA 125.37, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3ccn[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: QOAINSIYIQDSPH-KOLCDFICSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 499.38, ALogP 3.2, HBA 7, HBD 4, PSA 136.23, QED 0.41
Compound (SMILES): CO[C@H]1CN(c2nc(-c3ncc[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WKUCIXRHFLRSRK-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 499.38, ALogP 3.2, HBA 7, HBD 4, PSA 136.23, QED 0.41
Compound (SMILES): CO[C@H]1CN(c2nc(-c3nc(C)no3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: FIRYDPKYDLSKDT-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.38, ALogP 3.17, HBA 9, HBD 3, PSA 146.47, QED 0.45
Compound (SMILES): CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: OZKUQOZGHQRJHO-AEFFLSMTSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 652.61, ALogP 2.92, HBA 11, HBD 4, PSA 151.84, QED 0.26
Compound (SMILES): CO[C@H]1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: BBXARSODFBVAFV-YPMHNXCESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.4, ALogP 3.87, HBA 7, HBD 3, PSA 120.44, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2nc(-c3nccs3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: WCCQHHYTDZGLAO-ZJUUUORDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.43, ALogP 3.93, HBA 8, HBD 3, PSA 120.44, QED 0.45
Compound (SMILES): CO[C@H]1CN(c2nc(-c3csc(N)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: YMDXCIDXUGLKPA-SCZZXKLOSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 531.45, ALogP 3.51, HBA 9, HBD 4, PSA 146.46, QED 0.38
Compound (SMILES): Cc1cc(C)c(OCC(=O)N/N=C/c2ccc(O)cc2O)c(Br)c1
InChIKey: MWSYZPMUCPOPFE-UFWORHAWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in intact HEK293 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 393.24, ALogP 3.01, HBA 5, HBD 3, PSA 91.15, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccccc2O)cc1
InChIKey: CCPCYLUTSBAGCK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in intact HEK293 cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 306.38, ALogP 3.46, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(F)cc1
InChIKey: PPGMDHPWICKRAI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in intact HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 2.99, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1cccc2nsnc12
InChIKey: NYQPXDSOVQDNDX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in intact HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.37, ALogP 1.92, HBA 8, HBD 2, PSA 100.89, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c3c2CCCC3)cc1
InChIKey: XDEGYZDBWBIXHK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.41, ALogP 3.08, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)cc1Cl
InChIKey: NMARBJRDEZHITO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(O)c2)c2c1CCCC2
InChIKey: SXSNSQMTADPDRG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.41, ALogP 3.08, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)CNC/C1=C\c1cccc(F)c1
InChIKey: VCWPQHLVPFODON-BGPOSVGRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Oc1ccccc1[Se][Se]c1ccccc1O
InChIKey: WXLMISPTCQITOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.13
Compound (SMILES): O=C(Nc1cc(Oc2cccnc2)ccn1)c1cccc(Cl)c1
InChIKey: DWDWCMMYVDXENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1ccnc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: IYNVOAAUJXLNOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Oc2cccnc2)n1)c1cccc(Cl)c1
InChIKey: GVYDDJHUGHDTMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cc(Oc2cccnc2)ncn1)c1cccc(Cl)c1
InChIKey: LUTAUMDETUZKCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: CXLDVNGGEFBOLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)n1)c1cccc(Cl)c1
InChIKey: CSOLVKRGZBHTRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: CPLOICUHBFMIFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cccc(F)c1
InChIKey: UDSDAXYUEOACNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: BUBJHGRJCKENAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: RUVGOQTXBMVHCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.3, ALogP 2.18, HBA 7, HBD 1, PSA 113.68, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: SUHSYWOYGJRVMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.31, ALogP 2.32, HBA 7, HBD 1, PSA 99.12, QED 0.77
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccc(Cl)c1
InChIKey: AVDRAWFFHGVVLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ccccc1
InChIKey: MNHAFWNNAUCSGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 310.29, ALogP 3.06, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccc(F)c1
InChIKey: QXYSZVSHZKNCMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.28, ALogP 3.19, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: RQLJUXLSWLPNAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.32, ALogP 3.36, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: SEVIBUIIOBLDQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 335.3, ALogP 2.93, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: GUQZKPLIWJRSBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 340.31, ALogP 3.06, HBA 6, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccc(Cl)c1F
InChIKey: MYVPYRDVSXAUFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 362.72, ALogP 3.85, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ccc(F)c(Cl)c1
InChIKey: XEWIZXSZKZZTPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.72, ALogP 3.85, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cc(Cl)ccc1F
InChIKey: ZMNWKYYTVLPROH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.72, ALogP 3.85, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cc(F)cc(F)c1
InChIKey: OOAZUDOYBITTPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 346.27, ALogP 3.33, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cc(Cl)cc(Cl)c1
InChIKey: DLEGTNARSFBDSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 379.18, ALogP 4.36, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: UBLIDZNUTFMUEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.34, ALogP 3.67, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: LCOPKCXWBQJHNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 370.34, ALogP 3.07, HBA 7, HBD 1, PSA 95.46, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: ITKIAAYGUOMIGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 353.29, ALogP 3.07, HBA 6, HBD 1, PSA 100.79, QED 0.77
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccs1
InChIKey: UFLPJTNSWPXGTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ccsc1
InChIKey: HURBZZSEKQOPOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cncs1
InChIKey: AWRBSUZAJIZVHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 317.31, ALogP 2.51, HBA 7, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cscn1
InChIKey: UZQIDYLRKVJVKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.31, ALogP 2.51, HBA 7, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccnc1
InChIKey: XAAUQGPMCLBIGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccnn1
InChIKey: HZXPBFSKCFIHQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.26, ALogP 1.85, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ncccn1
InChIKey: RZMVVXWWXFKAAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.26, ALogP 1.85, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ccncn1
InChIKey: NSLVZCPGMVVFLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.26, ALogP 1.85, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cnccn1
InChIKey: CMGLBLQXEGTOHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.26, ALogP 1.85, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2cncc(Oc3cncnc3)n2)s1
InChIKey: VTKHMXKFMYXLDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 313.34, ALogP 2.68, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)n1
InChIKey: HRPGDYYEKZRVLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.3, ALogP 2.01, HBA 7, HBD 1, PSA 102.78, QED 0.79
Compound (SMILES): Cc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: BELGVHQQEKZTAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.3, ALogP 2.01, HBA 7, HBD 1, PSA 102.78, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)cs1
InChIKey: GCXQIDZJABHAKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1nc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)cs1
InChIKey: MWCDSURWKAHBET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 331.33, ALogP 2.82, HBA 7, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)n1
InChIKey: GDYOUYMODPSHGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccc(Cl)n1
InChIKey: UHNVZMRQOYUGMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.72, ALogP 3.1, HBA 6, HBD 1, PSA 89.89, QED 0.73
Compound (SMILES): Cc1ccnc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: QQSPBSYVARURMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cc(Cl)ccn1
InChIKey: MYWFYWAOJDIXPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.72, ALogP 3.1, HBA 6, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1)NO
InChIKey: LBRVMWDZJHBLGD-JLHYYAGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.4, ALogP 4, HBA 5, HBD 2, PSA 88.25, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1)NO
InChIKey: MTSNUBCDRYSBCQ-JXMROGBWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.37, ALogP 3.33, HBA 5, HBD 3, PSA 104.04, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1)NO
InChIKey: DQHBWINPWGGELF-OUKQBFOZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.42, ALogP 3.92, HBA 5, HBD 2, PSA 88.25, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: IEMDXTSVGWZPBE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.36, ALogP 3.6, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: DDGIZMVSUKBZPG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.39, ALogP 3.52, HBA 5, HBD 2, PSA 88.25, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: HFZJPVYVYYPCDO-SAPNQHFASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.71, HBA 5, HBD 2, PSA 94.04, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3ccc4ccccc4c3)o2)cc1
InChIKey: MBVDRTDKRGVQLM-FOWTUZBSSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.71, HBA 5, HBD 2, PSA 94.04, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1
InChIKey: PUFWYPJNFHBIRO-SDNWHVSQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.49, ALogP 5.04, HBA 5, HBD 3, PSA 109.83, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: LZCZMMICURVBRI-WUKNDPDISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.54, ALogP 5.64, HBA 5, HBD 2, PSA 94.04, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: BQOWROLRGWBKOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using histone H3 substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.47, ALogP 5.32, HBA 5, HBD 2, PSA 94.04, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: CRYKCIKWGVLKDT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using histone H3 substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.5, ALogP 5.24, HBA 5, HBD 2, PSA 94.04, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(SC)n2nc(-c3ccco3)nc12
InChIKey: FYVFQKPIXSURSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.33, ALogP 2.28, HBA 8, HBD 0, PSA 82.52, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: VZKOSFXYYAOWFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.43, ALogP 3.19, HBA 10, HBD 1, PSA 113.01, QED 0.43
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DNLBKTPXMZBOFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 395.38, ALogP 2.71, HBA 9, HBD 2, PSA 124.01, QED 0.49
Compound (SMILES): CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: MZKHULNXFMYXHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: AISRPRRMNYPGJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.54, ALogP 3.99, HBA 9, HBD 2, PSA 115.81, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: XXBJWZWBDPCJLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.24, ALogP 0.33, HBA 7, HBD 2, PSA 111.34, QED 0.68
Compound (SMILES): Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QSEZHCRHSSPFSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.37, ALogP 1.94, HBA 7, HBD 2, PSA 111.34, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: PUVYFFNVIIAMAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 273.25, ALogP 1.14, HBA 8, HBD 1, PSA 108.54, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WAQPAPWWCAZZPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 377.36, ALogP 2.39, HBA 7, HBD 3, PSA 126.45, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: GXEZYCDFZVJREN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 3, PSA 126.45, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KREPMYGREGKWTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 376.38, ALogP 1.93, HBA 7, HBD 2, PSA 114.42, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: NWQNJVWWWACIPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 467.49, ALogP 4, HBA 7, HBD 3, PSA 126.45, QED 0.33
Compound (SMILES): O=C(Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: DFSSZVWKIQRZFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 473.54, ALogP 3.81, HBA 7, HBD 3, PSA 126.45, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QTZWGFGOCQGUEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.5, ALogP 3.54, HBA 7, HBD 2, PSA 114.42, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: JJENTLBDQVZIJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 392.38, ALogP 3.21, HBA 8, HBD 2, PSA 123.65, QED 0.5
Compound (SMILES): C=C(OCC)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: NRSCJCCACLWGQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.45, ALogP 3.85, HBA 7, HBD 2, PSA 106.58, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WMATVRCFAUYCCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 391.39, ALogP 2.74, HBA 8, HBD 1, PSA 111.62, QED 0.5
Compound (SMILES): O=C(Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: TYFPZRYPVUUVBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 370.37, ALogP 2.54, HBA 7, HBD 3, PSA 134.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(NC)n2nc(-c3ccco3)nc12
InChIKey: JNJYDJMAHYQBPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 287.28, ALogP 1.6, HBA 8, HBD 1, PSA 94.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: WNENJDQWBOEYHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.31, ALogP 1.99, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: BYVXDGHIVFXMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.39, ALogP 3.16, HBA 8, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(NC(C)C)n2nc(-c3ccco3)nc12
InChIKey: UCGUGXYLRHNYAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 315.33, ALogP 2.38, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: UWLYAOJAQQPBDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.47, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.52