lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 515.38, ALogP 3.17, HBA 9, HBD 3, PSA 146.47, QED 0.45
Compound (SMILES): CO[C@H]1CN(c2nc(-c3cncc(OCCN(C)C)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: PWKDBGBWAKLUKV-HIFRSBDPSA-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 598.51, ALogP 3.21, HBA 10, HBD 3, PSA 145.8, QED 0.32
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: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 9.8 nM (pChEMBL 8.008999824523926)
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: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 9.8 nM (pChEMBL 8.008999824523926)
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: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 9.8 nM (pChEMBL 8.008999824523926)
Descriptors: MW 531.45, ALogP 3.51, HBA 9, HBD 4, PSA 146.46, QED 0.38
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
InChIKey: GUOZFKYIHZVTRA-QBHOUYDASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha expressed in HEK293 cells coexpressing with pCMX-beta-gal after 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.61, ALogP 6.19, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
InChIKey: NUOVQYNGOFQMCJ-QBHOUYDASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha expressed in HEK293 cells coexpressing with pCMX-beta-gal after 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.61, ALogP 6.19, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: MANPMNTVYKVAEV-DZBYZWQYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 677.84, ALogP 0.64, HBA 8, HBD 8, PSA 223.26, QED 0.1
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: INJPRCNVIPVODC-HEBMBFTFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 691.87, ALogP 1.03, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O
InChIKey: HUBWHHUWFHZSGI-DUHCJERPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 705.89, ALogP 1.27, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: HUOUXPWOUNLCOX-IWIWXMQLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 657.85, ALogP 0.83, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O
InChIKey: QNPQJKICJQEMBY-DAOOESDTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 671.88, ALogP 1.08, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1O
InChIKey: SPWFNVIVTBWDHB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.32, ALogP 3.52, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2cccc(O)c2)cc1C
InChIKey: MZEKYOHHXJSLQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.37, ALogP 2.82, HBA 4, HBD 2, PSA 75.63, QED 0.91
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 HEK293 cells lysate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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: 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 = 2100 nM (pChEMBL 5.679999828338623)
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 HEK293 cells lysate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.73, ALogP 2.99, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1
InChIKey: XSTGNGILNCEZQF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 310.14, ALogP 3.38, HBA 5, HBD 2, PSA 79.63, QED 0.77
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 HEK293 cells lysate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.37, ALogP 1.92, HBA 8, HBD 2, PSA 100.89, QED 0.56
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(O)c2)cc1C
InChIKey: PEEHMXOEVNCHJN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 291.37, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c3c2CCCC3)cc1
InChIKey: XDEGYZDBWBIXHK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 333.41, ALogP 3.08, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=S(=O)(Nc1cccc(O)c1)c1ccc(Br)cc1
InChIKey: SKVBMZRPZPHBST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.19, ALogP 2.96, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)cc1Cl
InChIKey: NMARBJRDEZHITO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.41, ALogP 3.08, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1O
InChIKey: VVPACXXLVSNEIM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.21, ALogP 3.26, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)CNC/C1=C\c1cccc(F)c1
InChIKey: VCWPQHLVPFODON-BGPOSVGRSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29600 nM (pChEMBL 4.53000020980835)
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), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
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 = 3700 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 = 359 nM (pChEMBL 6.449999809265137)
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 = 2930 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), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1nccc(Oc2cccnc2)n1)c1cccc(Cl)c1
InChIKey: QRNJSBNMWQJRHF-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 > 10000 nM (pChEMBL 5)
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 = 116 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)c1ccccc1
InChIKey: ZFCGFCUBAGCZNS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.29, ALogP 2.31, 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 = 5140 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), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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 = 4110 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 = 118 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 = 8650 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 = 3820 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 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 = 662 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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 340.31, ALogP 3.06, HBA 6, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1
InChIKey: MLDHAQHRHIXQBU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.36, ALogP 3.12, HBA 6, HBD 1, PSA 80.24, QED 0.76
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 4590 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(F)cc(Cl)c1
InChIKey: PSVNOVGDUOMBEB-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 > 10000 nM (pChEMBL 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)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 = 894 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 6600 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.29, ALogP 3.07, HBA 6, HBD 1, PSA 100.79, QED 0.77
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cccs1
InChIKey: SSODQHFUNQZNGP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.31, ALogP 2.37, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1ccsc1
InChIKey: IWDVHRGOUBEZRJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.31, ALogP 2.37, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cscn1
InChIKey: DLWJDIGHAHXMIX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.3, ALogP 1.77, HBA 8, HBD 1, PSA 102.78, QED 0.78
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 = 6370 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 = 3450 nM (pChEMBL 5.460000038146973)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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)c1nccs1
InChIKey: QRYYXPZQFMMWIO-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 > 10000 nM (pChEMBL 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 = 8430 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)c1ccccn1
InChIKey: BEHCLOAMXCIHRV-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 > 10000 nM (pChEMBL 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)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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 193 nM (pChEMBL 6.710000038146973)
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 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Br)ccn1
InChIKey: LVSODIJLSCSIMR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 373.17, ALogP 2.47, HBA 7, HBD 1, PSA 102.78, QED 0.75
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 = 990 nM (pChEMBL 6)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1csc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)n1
InChIKey: WHGQKKBTEORXPB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 2.82, HBA 7, HBD 1, PSA 89.89, 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 = 4640 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 31622.78 nM (pChEMBL 4.5)
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 = 309.03 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 = 112.2 nM (pChEMBL 6.949999809265137)
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 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 = 800 nM (pChEMBL 6.099999904632568)
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 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 = 600 nM (pChEMBL 6.21999979019165)
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 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 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 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 = 9900 nM (pChEMBL 5)
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 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 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 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 = 1000 nM (pChEMBL 6)
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 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 = 2400 nM (pChEMBL 5.619999885559082)
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 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 = 1500 nM (pChEMBL 5.820000171661377)
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 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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.54, ALogP 5.64, HBA 5, HBD 2, PSA 94.04, QED 0.24