lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2
InChIKey: XCXCZGNWPWMTRX-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Inhibition Assay: Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Chambers J K, Ratcliffe S J, Jones D N C, Hirst W D, et al. Characterization of the binding of [125I]-human prolactin releasing peptide (PrRP) to GPR10, a novel G protein coupled receptor. Br J Pharmacol 2000; 131: 683-688.). To each well of a 96-well plate, 150 μl of assay buffer (20 mM HEPES, 10 mM EDTA, 1 μl/ml protease inhibiting agent cocktail, pH 7.4), 20 μl of cell membrane fraction, 10 μl of test compound and [3H]-PrRP (final concentration 1 nM) were added and incubated at room temperature for 90 minutes. After completion of the reaction, using a cell harvester, the cell-membrane fraction sample product was filtered under aspiration by a glass fiber filter plate (Unifilter; GF/B) previously treated with 0.5% polyethylene imine. The filter was washed with a 50 mM Tris hydrochloric acid buffer (pH 7.4) three times.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.99, ALogP 3.94, HBA 8, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: YLSJTYRJCPJANT-STQMWFEESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: LDNZHVCNCBRULY-OBJOEFQTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: WGEOKEOSKNNXJR-ROUUACIJSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.56, ALogP 2.12, HBA 6, HBD 7, PSA 199.22, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IORMEDGSRKTVIP-PJODQICGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 538.4, ALogP 1.8, HBA 7, HBD 6, PSA 196.32, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UOFNGKUACCJHJL-UHORWHLBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 590.68, ALogP 3.65, HBA 7, HBD 6, PSA 200.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IXUHQJPJNUMHQP-XQAUZQBESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.58, ALogP 2.05, HBA 6, HBD 7, PSA 199.22, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: NFHSXVACOASBIC-DCPHZVHLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 509.57, ALogP 2.19, HBA 7, HBD 6, PSA 196.32, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: SQROLYHEFVJVLY-QRTARXTBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.52, ALogP 1.64, HBA 6, HBD 6, PSA 183.43, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: MUPODANUVUXOHP-NYDSKATKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 550.62, ALogP 3.43, HBA 7, HBD 6, PSA 192.66, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(OC)c1OC)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: CRYCJEWXDIHPKO-YEWWUXTCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 518.57, ALogP 1.66, HBA 8, HBD 6, PSA 201.89, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(OC)cc1OC)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: VUPOPVAYZAPXSS-AXHNFQJDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 518.57, ALogP 1.66, HBA 8, HBD 6, PSA 201.89, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(N(C)C)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: NVDLCGIHQBXLOP-FNHZYXHNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.59, ALogP 1.7, HBA 7, HBD 6, PSA 186.67, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: QDGCGWPFKZOTNH-IRXDYDNUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.54, ALogP 1.71, HBA 6, HBD 6, PSA 183.43, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCc2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IGMASZBOANICEF-NMCQPPDNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.61, ALogP 2.44, HBA 6, HBD 6, PSA 183.43, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: SYEFMYZIOKNUOV-XZOYJPPVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 548.64, ALogP 3.16, HBA 6, HBD 6, PSA 183.43, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C1c2ccccc2-c2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: BSPKMHJPUIHUSL-VXKWHMMOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.63, ALogP 3.14, HBA 6, HBD 6, PSA 183.43, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1(C(C)C)C=CCC=C1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UYKOWVUHJQWAPV-LNLFQRSKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 502.62, ALogP 2.48, HBA 6, HBD 6, PSA 183.43, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: QAEFCKZEIVCTGO-HYVJGQCMSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.63, ALogP 2.87, HBA 7, HBD 6, PSA 200.5, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(C)c1ccc2cc(OC)ccc2c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IBHXZAXPGNLUTB-HUVXLGDGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.66, ALogP 3.29, HBA 7, HBD 6, PSA 192.66, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: XYIKGLDYJXJMRI-MTSQGGNFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 617.71, ALogP 3.29, HBA 7, HBD 6, PSA 203.74, QED 0.09
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co2)cc1
InChIKey: FCUFGTKWVJJAOR-VRJTXETASA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 542.68, ALogP 3.33, HBA 6, HBD 6, PSA 183.43, QED 0.11
Compound (SMILES): Cc1oc([C@H](CC(C)C)NC(=O)OC(C)(C)C)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SJUFPNHVHQPVSM-KBPBESRZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.56, ALogP 2.04, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): NC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: LPAZKPNBAOESOP-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against human C3aR expressed in rat RBL-2H3 cells assessed as inhibition of C3a-induced Ca2+ response
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.47, ALogP 1.85, HBA 4, HBD 4, PSA 130.75, QED 0.39
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: QKULAKIXDABUBD-SJFOYXCYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 271.4, ALogP 1.35, HBA 4, HBD 4, PSA 72.72, QED 0.4
Compound (SMILES): CCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: HDIBIOFILSIPMJ-MRUBQFBLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 201.27, ALogP -0.6, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: AMDJSPPGANPTQD-NORLLQMESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 215.29, ALogP -0.21, HBA 4, HBD 4, PSA 72.72, QED 0.38
Compound (SMILES): CCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: CYQCPUUEOOJGJX-DNFJNHEJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 229.32, ALogP 0.18, HBA 4, HBD 4, PSA 72.72, QED 0.39
Compound (SMILES): CCCCCCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: UUHOCJXNTYZBBN-KINGMPOPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.43, ALogP 1.74, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CC(C)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: IZLSZCKSWMSHHR-MRUBQFBLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 201.27, ALogP -0.75, HBA 4, HBD 4, PSA 72.72, QED 0.45
Compound (SMILES): CCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: OPNVAYXZDYMWLM-DNFJNHEJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 229.32, ALogP 0.03, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): Cl.O[C@@H]1[C@@H](O)[C@H](NCC2CCCCC2)C=C[C@@H]1O
InChIKey: YNRVCXNAWLSVJE-VHICAWHZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 241.33, ALogP 0.18, HBA 4, HBD 4, PSA 72.72, QED 0.53
Compound (SMILES): CC(C)CCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: BZZVLNBBJLONDI-NORLLQMESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.29, ALogP -0.36, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): Cl.O[C@@H]1[C@@H](O)[C@H](NCCc2ccccc2)C=C[C@@H]1O
InChIKey: PEQFBDJREKLYLP-KIBSRAOASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human beta-galactosidase expressed in mouse fibroblasts using 4-methylumbelliferone -conugated beta-D-galactoside as substrate incubated for 30 mins at pH 4.5 followed by substrate addition by fluorescence analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 249.31, ALogP -0.16, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCN1C(=O)c2ccccc2NC1c1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIKey: SZUBGMXFTITBGA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Competitive inhibition of recombinant Leishmania donovani trypanothione reductase expressed in Escherichia coli BL21 (DE3) by Dixon plot analysis in presence of trypanothione disulphide
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.44, ALogP 4.09, HBA 5, HBD 2, PSA 87.32, QED 0.51
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)n1
InChIKey: SNLHSGFADMOHJR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Competitive inhibition of recombinant Leishmania donovani trypanothione reductase expressed in Escherichia coli BL21 (DE3) by Dixon plot analysis in presence of trypanothione disulphide
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 482.93, ALogP 5.93, HBA 5, HBD 2, PSA 87.32, QED 0.31
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)n1
InChIKey: COZHGYVPVVEVME-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Competitive inhibition of recombinant Leishmania donovani trypanothione reductase expressed in Escherichia coli BL21 (DE3) by Dixon plot analysis in presence of trypanothione disulphide
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 466.47, ALogP 5.41, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2Cc2ccc(OC)cc2)n1
InChIKey: RPZHBYGUKGWBPN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Competitive inhibition of recombinant Leishmania donovani trypanothione reductase expressed in Escherichia coli BL21 (DE3) by Dixon plot analysis in presence of trypanothione disulphide
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.54, ALogP 5.28, HBA 6, HBD 2, PSA 96.55, QED 0.32
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2Cc2ccc(Cl)c(Cl)c2)n1
InChIKey: AABMEMOKXDAFLJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Competitive inhibition of recombinant Leishmania donovani trypanothione reductase expressed in Escherichia coli BL21 (DE3) by Dixon plot analysis in presence of trypanothione disulphide
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 531.4, ALogP 6.58, HBA 5, HBD 2, PSA 87.32, QED 0.26
Compound (SMILES): CCCCCN1C(=O)c2ccccc2NC1c1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIKey: ACHBPRDPDHRHHO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Competitive inhibition of recombinant Leishmania donovani trypanothione reductase expressed in Escherichia coli BL21 (DE3) by Dixon plot analysis in presence of trypanothione disulphide
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.52, ALogP 5.26, HBA 5, HBD 2, PSA 87.32, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: LQDJVORSHXSUQI-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 40520 nM (pChEMBL 4.389999866485596)
Descriptors: MW 343.52, ALogP 6.2, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(Nc3ccc(CCO)cc3)C2=O)cc1
InChIKey: AJDMSARFYPOETQ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.43, ALogP 2.75, HBA 5, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: FDXVECHDYOYVRS-WSDLNYQXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 23070 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.38, ALogP 3.15, HBA 6, HBD 4, PSA 111.38, QED 0.3
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1
InChIKey: UYZLAIWZJQKILP-HRONLVMISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length human fusion His6 tagged LSD1 expressed in Escherichia coli BL21(DE3) cells using H3K4me2 peptide substrate preincubated for 5 mins by peroxidase-coupled method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 583.73, ALogP 2.79, HBA 6, HBD 3, PSA 103.01, QED 0.29
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2cccc(O)c2)CC1
InChIKey: IWGQQHBQVFOXBP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length human fusion His6 tagged LSD1 expressed in Escherichia coli BL21(DE3) cells using H3K4me2 peptide substrate preincubated for 5 mins by peroxidase-coupled method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.38, ALogP 0.61, HBA 4, HBD 2, PSA 55.81, QED 0.85
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)NC(C)(C)C
InChIKey: PEDOGOCHQLUZPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 34530 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.32, ALogP 1.76, HBA 4, HBD 2, PSA 76.02, QED 0.83
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)NC1CCCCC1
InChIKey: WGVRKVJTYPVIQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 23760 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.36, ALogP 2.29, HBA 4, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: MWJFDKTZPYAIOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.32, ALogP 1.16, HBA 7, HBD 2, PSA 128.39, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: YOPDQBLDTBUVGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 361.36, ALogP 1.69, HBA 7, HBD 2, PSA 128.39, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: FGSQTCAUPSTOCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 355.31, ALogP 1.88, HBA 7, HBD 2, PSA 128.39, QED 0.53
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NS(=O)(=O)c1ccccc1
InChIKey: GNESYOWNNIXWID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 30130 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.35, ALogP 1.64, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: IDLPKRHBOZMBHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 32660 nM (pChEMBL 4.489999771118164)
Descriptors: MW 329.38, ALogP 1.95, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: HGDKMVDAZTYZDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 22760 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.41, ALogP 1.6, HBA 6, HBD 2, PSA 110.16, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(CO[N+](=O)[O-])n1NS(=O)(=O)c1ccccc1
InChIKey: YNFVJKKXDCKNRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 98630 nM (pChEMBL 4.010000228881836)
Descriptors: MW 376.35, ALogP 1.04, HBA 8, HBD 1, PSA 133.43, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(CO[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: WNTSQFJSXJCKQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 38830 nM (pChEMBL 4.409999847412109)
Descriptors: MW 390.38, ALogP 1.35, HBA 8, HBD 1, PSA 133.43, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nn2c(CO[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: MVRMCKAAMSCUJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immuno assay
Measurement: IC50 = 24130 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.4, ALogP 1, HBA 9, HBD 2, PSA 162.53, QED 0.41
Compound (SMILES): COc1cc(/C=C/c2ccc(O)c(O)c2CC=C(C)C)c(C/C=C(\C)CCC=C(C)C)c(OC)c1
InChIKey: ZLFVSOOUSXZLBR-FEGKJPMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor over-expressed in CHO cell membrane after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.66, ALogP 8.03, HBA 4, HBD 2, PSA 58.92, QED 0.2
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: PRXJAIUVBVCFPL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.33, ALogP 2.72, HBA 6, HBD 2, PSA 110.29, QED 0.52
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: XNUPNXHFLPKLRH-KOMQPUFPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.39, ALogP 3.81, HBA 6, HBD 2, PSA 110.29, QED 0.51
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: WVZVDUGLGFNHPB-AKAXFMLLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.42, ALogP 4.06, HBA 6, HBD 2, PSA 110.29, QED 0.49
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@H](CO)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: WVZVDUGLGFNHPB-SAZUREKKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 412.42, ALogP 4.06, HBA 6, HBD 2, PSA 110.29, QED 0.49
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@@H](CO)C1)c1cccc([N+](=O)[O-])c1
InChIKey: DQEONMVYEBMSJA-DOMZBBRYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 398.39, ALogP 3.67, HBA 6, HBD 2, PSA 110.29, QED 0.5
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@H](CO)C1)c1cccc([N+](=O)[O-])c1
InChIKey: DQEONMVYEBMSJA-WFASDCNBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.39, ALogP 3.67, HBA 6, HBD 2, PSA 110.29, QED 0.5
Compound (SMILES): O=C(Nc1nc2cc(CO)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: VIOJCLCNONPCDS-JCNLHEQBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.43, ALogP 3.17, HBA 7, HBD 3, PSA 130.52, QED 0.44
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: DGUFRRJUHIZTQE-AQYVVDRMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 477.57, ALogP 4.66, HBA 7, HBD 2, PSA 113.53, QED 0.39
Compound (SMILES): O=C(Nc1nc2cc(CN3CCOCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: UQDHSSDRXVHHSY-XUTJKUGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 479.54, ALogP 3.51, HBA 8, HBD 2, PSA 122.76, QED 0.41
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: AHRFHQHLFIQUMT-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.52, ALogP 3.8, HBA 7, HBD 2, PSA 130.6, QED 0.41
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: QPKFIZDVDMZSPR-IQGASKDCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.59, ALogP 4.91, HBA 7, HBD 2, PSA 113.53, QED 0.36
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1
InChIKey: UUTHPYJPFVUVPN-OKDJAKQTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 514.59, ALogP 6.02, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: IEOZVBDPTHRYGK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 455.52, ALogP 5.17, HBA 6, HBD 1, PSA 93.3, QED 0.32
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: CLRGCYMGDBZQTB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.52, ALogP 6.28, HBA 4, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1
InChIKey: DQEKCEBMQCYICP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.57, ALogP 5.82, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2[C@H]1CC[C@@H](CO)CC1
InChIKey: KBRPQKGSDUPEBR-MOBUCQHHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 516.56, ALogP 6.02, HBA 5, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc(CO)cc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1
InChIKey: FZAQHOQVGPMYDL-UJKQEGAGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 447.46, ALogP 4.52, HBA 5, HBD 3, PSA 87.38, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1
InChIKey: RGJUJSDOHVLJHD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.55, ALogP 5.06, HBA 8, HBD 2, PSA 136.59, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCc1ccccc1)CC2
InChIKey: WKGQZQOSXNTTNI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from Glun2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 296.37, ALogP 3.63, HBA 3, HBD 1, PSA 55.17, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCCc1ccccc1)CC2
InChIKey: DYOFAMKWNXOMBX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from Glun2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 310.4, ALogP 3.67, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: ZCIHOOYQUGPXHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from Glun2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 324.42, ALogP 4.06, HBA 3, HBD 1, PSA 55.17, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
InChIKey: AXPJTEPRVLKIKC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from Glun2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 338.45, ALogP 4.45, HBA 3, HBD 1, PSA 55.17, QED 0.35
Compound (SMILES): Fc1ccc(-c2noc(C3CCc4c(nnn4C4CCCC4)C3)n2)cc1
InChIKey: UXDSKMZZDCGOBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.4, ALogP 3.85, HBA 6, HBD 0, PSA 69.63, QED 0.72
Compound (SMILES): Fc1ccc(-c2noc(C3CCc4c(nnn4-c4ccc(F)cc4)C3)n2)cc1
InChIKey: FLKQUNHLOZRYND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.37, ALogP 3.87, HBA 6, HBD 0, PSA 69.63, QED 0.54
Compound (SMILES): Fc1ccc(-c2noc(C3CCc4c(nnn4-c4ccc(F)nc4)C3)n2)cc1
InChIKey: KJEWSUMYPRQCGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.36, ALogP 3.26, HBA 7, HBD 0, PSA 82.52, QED 0.51
Compound (SMILES): CN1CCC(n2nnc3c2CCC(c2nc(-c4ccc(F)cc4)no2)C3)CC1
InChIKey: OYDHXEOEQLGKGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.44, ALogP 3.01, HBA 7, HBD 0, PSA 72.87, QED 0.69
Compound (SMILES): Fc1ccc(-c2noc(C3CCc4c(nnn4C4CCOC4)C3)n2)cc1
InChIKey: XYTZQUCMUFIGKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.37, ALogP 2.7, HBA 7, HBD 0, PSA 78.86, QED 0.72
Compound (SMILES): CC(C)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIKey: IOORCVYXLWGYOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.36, ALogP 3.32, HBA 6, HBD 0, PSA 69.63, QED 0.74
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIKey: YYXPQAATUGJIAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.39, ALogP 3.49, HBA 6, HBD 0, PSA 69.63, QED 0.71
Compound (SMILES): CC1(n2nnc3c2CCC(c2nc(-c4ccc(F)cc4)no2)C3)CCOCC1
InChIKey: GFLFKGVFLRGCNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.43, ALogP 3.27, HBA 7, HBD 0, PSA 78.86, QED 0.69
Compound (SMILES): CC(C)(C)Cn1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIKey: GVNGUSBOTCULBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 355.42, ALogP 3.79, HBA 6, HBD 0, PSA 69.63, QED 0.71
Compound (SMILES): CC(C)(C#N)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIKey: GXCVAGOKZOYKBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.37, ALogP 3, HBA 7, HBD 0, PSA 93.42, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cn1
InChIKey: ACUZFUJPTKCPTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.42, ALogP 3.06, HBA 7, HBD 0, PSA 82.52, QED 0.71
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1nc(N3CCOCC3)no1)C2
InChIKey: DOMGNCULJRFQNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.41, ALogP 1.53, HBA 8, HBD 0, PSA 82.1, QED 0.82
Compound (SMILES): CC(C)Cc1noc(C2CCc3c(nnn3C(C)(C)C)C2)n1
InChIKey: QRGMPDLSQNWAOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 2.89, HBA 6, HBD 0, PSA 69.63, QED 0.87
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1nc(C3CCCCC3)no1)C2
InChIKey: WWNTZZFTQLZTTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.45, ALogP 3.74, HBA 6, HBD 0, PSA 69.63, QED 0.84
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1nc(Cc3ccc(F)cc3)no1)C2
InChIKey: CSWUCKIQVMWNNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.42, ALogP 3.42, HBA 6, HBD 0, PSA 69.63, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCc4c(nnn4C(C)(C)C)C3)n2)cc1
InChIKey: FCUQVHFTVGETGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 3.42, HBA 7, HBD 0, PSA 72.87, QED 0.71
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1nc(-c3ccc(C#N)cc3)no1)C2
InChIKey: JRDUPVUUUYSETR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.41, ALogP 3.23, HBA 7, HBD 0, PSA 93.42, QED 0.71
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1noc(-c3ccc(F)cc3)n1)C2
InChIKey: KYYYUWVCMXMIGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.39, ALogP 3.49, HBA 6, HBD 0, PSA 69.63, QED 0.71
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(c1nnc(-c3ccc(F)cc3)o1)C2
InChIKey: JZVXTBBSOZZPKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 3.49, HBA 6, HBD 0, PSA 69.63, QED 0.71
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(n1cnc(-c3ccc(F)cc3)n1)C2
InChIKey: GOFBHAFTRPSQBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.41, ALogP 3.16, HBA 6, HBD 0, PSA 61.42, QED 0.72