lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SECAAPFNALWADD-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 3220.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 589.7, ALogP 5.08, HBA 8, HBD 3, PSA 140.23, QED 0.26
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JVVBWVZYFIVRCL-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 7149.8 nM (pChEMBL 5.150000095367432)
Descriptors: MW 603.72, ALogP 4.76, HBA 8, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AWGJFTQNOSRFEP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 5832 nM (pChEMBL 5.230000019073486)
Descriptors: MW 617.75, ALogP 4.8, HBA 8, HBD 3, PSA 140.23, QED 0.23
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WQRWVWWUVJMCFW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 7928 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.67, ALogP 2.81, HBA 9, HBD 2, PSA 145.27, QED 0.41
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(=O)(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: NWAMIYLHUKLGAN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 18553.9 nM (pChEMBL 4.730000019073486)
Descriptors: MW 577.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.51, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: CVZZJEQYHMVDOP-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 4549 nM (pChEMBL 5.340000152587891)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c(Cl)c2c1
InChIKey: CTJZCHOSXYYAFK-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.92, ALogP 4.4, HBA 7, HBD 1, PSA 114.52, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2c(Cl)c3ccccc3oc2=O)cc1
InChIKey: ZEONSZSSTXZWGK-DJKKODMXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 362.79, ALogP 2.84, HBA 5, HBD 1, PSA 102.73, QED 0.57
Compound (SMILES): O=c1oc2ccccc2c(Cl)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: OUTWFWJXSUIOEY-SSDVNMTOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 445.91, ALogP 4.45, HBA 7, HBD 1, PSA 101.63, QED 0.36
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C/c2c(Cl)c3ccccc3oc2=O)cc1
InChIKey: VIXNXJFHZCEPQQ-ZVBGSRNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 404.84, ALogP 2.37, HBA 6, HBD 3, PSA 138.61, QED 0.35
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)n1
InChIKey: MWVXQMMJCJFDQS-WYMPLXKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.92, ALogP 4.4, HBA 7, HBD 1, PSA 114.52, QED 0.34
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)no1
InChIKey: WAJSULVDPAGFNM-SSDVNMTOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.87, ALogP 4.29, HBA 7, HBD 1, PSA 114.77, QED 0.36
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)n1
InChIKey: NNAVOYGWUZDUSF-WYMPLXKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.9, ALogP 4.1, HBA 7, HBD 1, PSA 114.52, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(Cl)c2c1
InChIKey: GCNNWZQKILKMCT-UVHMKAGCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.01, ALogP 5.44, HBA 5, HBD 1, PSA 102.73, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(Cl)c2c1
InChIKey: DMRCDKYIGXAEKA-FJEPWZHXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 558.13, ALogP 7.05, HBA 7, HBD 1, PSA 101.63, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(/C=N/c3ccc(S(=O)(=O)NC(=N)N)cc3)c(Cl)c2c1
InChIKey: ATRCVLJJGDXXBT-VFLNYLIXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 517.05, ALogP 4.96, HBA 6, HBD 3, PSA 138.61, QED 0.26
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)n1
InChIKey: IPJOAGWGBYXHTH-KPGMTVGESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.14, ALogP 7, HBA 7, HBD 1, PSA 114.52, QED 0.2
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)no1
InChIKey: QXXVTQHIKRNMFF-FJEPWZHXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.08, ALogP 6.89, HBA 7, HBD 1, PSA 114.77, QED 0.21
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)n1
InChIKey: KPRRUCOFESFWGU-KPGMTVGESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 567.11, ALogP 6.69, HBA 7, HBD 1, PSA 114.52, QED 0.21
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(Cl)c2c1
InChIKey: KDAPFVPVZIJEGJ-AWQFTUOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 376.82, ALogP 3.15, HBA 5, HBD 1, PSA 102.73, QED 0.56
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(Cl)c2c1
InChIKey: FYRZDOWIZNCQGF-FOKLQQMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.94, ALogP 4.76, HBA 7, HBD 1, PSA 101.63, QED 0.34
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)NC(=N)N)cc3)c(Cl)c2c1
InChIKey: QTPASZOSHXQDDP-LSFURLLWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.86, ALogP 2.68, HBA 6, HBD 3, PSA 138.61, QED 0.34
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c(Cl)c2c1
InChIKey: NPYBQILBEYWIFH-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.95, ALogP 4.71, HBA 7, HBD 1, PSA 114.52, QED 0.33
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c(Cl)c2c1
InChIKey: HDCDVQGWMYLQGD-FOKLQQMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.9, ALogP 4.6, HBA 7, HBD 1, PSA 114.77, QED 0.35
Compound (SMILES): CCOCCCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1OC
InChIKey: IMWPJDMGTYXJOR-UXBLZVDNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 386.44, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCCCOc3ccccc3)c(OC)c2)c(O)c1
InChIKey: BVDBLUNDYWQMTP-UKTHLTGXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.49, ALogP 5.15, HBA 6, HBD 1, PSA 74.22, QED 0.26
Compound (SMILES): CCOCCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2O)c1
InChIKey: JOVCMAWLABAXPY-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 342.39, ALogP 3.71, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(O)c1
InChIKey: TUVXMVKMWGXOBT-NTEUORMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 360.41, ALogP 4.88, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCOCCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: VGJPYVAITCXTLU-IZZDOVSWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.39, ALogP 3.71, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)c(O)c1
InChIKey: YCBDQICRORIZJY-DHZHZOJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.33, ALogP 5.65, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: XYDHFBRMJYWHHP-BJMVGYQFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 312.32, ALogP 3.08, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(O)c1
InChIKey: XDMXZBNIOIWILE-RUDMXATFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 298.29, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCCC3)cc2)c(O)c1
InChIKey: DJACETCABAZSNP-IZZDOVSWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 351.4, ALogP 3.53, HBA 4, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCN(C)CC3)cc2)c(O)c1
InChIKey: GBBGEJDASLXBDH-BJMVGYQFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.44, ALogP 2.68, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCCCC3)cc2)c(O)c1
InChIKey: KQVJPGYXPWOXIL-KPKJPENVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.43, ALogP 3.92, HBA 4, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCOCC3)cc2)c(O)c1
InChIKey: VYZOPYIDDKUIKV-RUDMXATFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 367.4, ALogP 2.77, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)NC(C)C)cc2)c(O)c1
InChIKey: LJZLTBHRNCHACW-IZZDOVSWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.44, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CCCNC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: ONICYQKLECBCEQ-IZZDOVSWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.44, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: VXHBCBPXPYKLNR-HMMYKYKNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.63, ALogP 6.95, HBA 4, HBD 2, PSA 75.63, QED 0.16
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCc3ccccc3)cc2)c(O)c1
InChIKey: HFQLJAOSWYVABP-NTEUORMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.46, ALogP 4.27, HBA 4, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)NCc3ccccc3)cc2)c(O)c1
InChIKey: GFZKCWCHBNVMJV-NTEUORMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.44, ALogP 4.23, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-MFOJXTESSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cn1ccnc1Sc1cccc(-c2cccc(=O)[nH]2)c1
InChIKey: YYWBGPHQPMDZEM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.36, ALogP 2.93, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: LEIBEWCOPLRTJN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.46, ALogP 3.42, HBA 6, HBD 1, PSA 98.35, QED 0.68
Compound (SMILES): Cc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIKey: XZVWLQOEWVMFTF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.48, ALogP 3.73, HBA 6, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)n1
InChIKey: DGCCKTUDIPJMOT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 414.48, ALogP 3.73, HBA 6, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIKey: NAUIDAPUPIGNQX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.51, ALogP 3.98, HBA 6, HBD 1, PSA 98.35, QED 0.61
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C(C)C)c(=O)[nH]2)c1
InChIKey: IIRZQDPTTCHBRH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.54, ALogP 4.54, HBA 6, HBD 1, PSA 98.35, QED 0.58
Compound (SMILES): COc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIKey: RJQDHSHCSRWNGF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 430.48, ALogP 3.43, HBA 7, HBD 1, PSA 107.58, QED 0.61
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(Cl)c(=O)[nH]2)c1
InChIKey: ZWCYAHOOGVDPET-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.9, ALogP 4.07, HBA 6, HBD 1, PSA 98.35, QED 0.63
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C#N)c(=O)[nH]2)c1
InChIKey: LJHSJTDHRCMURF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 425.47, ALogP 3.29, HBA 7, HBD 1, PSA 122.14, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(-c3nccc(=O)[nH]3)c2)cc1
InChIKey: RTBMBBCTVRBGOW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.47, ALogP 2.92, HBA 6, HBD 2, PSA 110.38, QED 0.61
Compound (SMILES): CC(C)Oc1cc(Oc2cnc(C(=O)N(C)C)c(F)c2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: XXRSPMIUQRJYFO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.42, ALogP 3.25, HBA 6, HBD 1, PSA 97.41, QED 0.67
Compound (SMILES): CC(C)Oc1cc(Oc2cnc(C(=O)N(C)C)nc2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: ZDHXWYBRGMUZBA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.42, ALogP 2.51, HBA 7, HBD 1, PSA 110.3, QED 0.68
Compound (SMILES): CC(C)Oc1cc(Oc2cnc(C(=O)N(C)C)cn2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: LGQSPYOERTUZSV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.42, ALogP 2.51, HBA 7, HBD 1, PSA 110.3, QED 0.68
Compound (SMILES): CCC(CC)Oc1cc(Oc2cnc(C(=O)N(C)C)nc2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: RVMHIOILQHBZBP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.47, ALogP 3.29, HBA 7, HBD 1, PSA 110.3, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ncc(Oc2cc(OC3CCCC3)cc(-c3nccc(=O)[nH]3)c2)cn1
InChIKey: QEQRHQKEROBPEX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.46, ALogP 3.04, HBA 7, HBD 1, PSA 110.3, QED 0.65
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2cnc(C(=O)N(C)C)nc2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: SIMPDUGNWMAMPY-LBPRGKRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.42, ALogP 1.48, HBA 8, HBD 2, PSA 130.53, QED 0.6
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N(C)C)nc2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: HBIFNWXYLNVLIK-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.45, ALogP 2.13, HBA 8, HBD 1, PSA 119.53, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ncc(Oc2cc(OC3CCOC3)cc(-c3nccc(=O)[nH]3)c2)cn1
InChIKey: HEKNCWVZFPPEJC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.43, ALogP 1.89, HBA 8, HBD 1, PSA 119.53, QED 0.64
Compound (SMILES): CN(C)C(=O)c1ncc(Oc2cc(OC3CCN(C)C3=O)cc(-c3nccc(=O)[nH]3)c2)cn1
InChIKey: LZJCFARBKQMJEM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.46, ALogP 1.33, HBA 8, HBD 1, PSA 130.61, QED 0.6
Compound (SMILES): Cc1cnc(-c2cc(Oc3cnc(C(=O)N(C)C)nc3)cc(OC(C)C)c2)[nH]c1=O
InChIKey: RCESBHOQGDBZSX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.45, ALogP 2.82, HBA 7, HBD 1, PSA 110.3, QED 0.67
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N(C)C)cn2)cc(-c2nccc(=O)[nH]2)c1
InChIKey: UQFUOGIWCIAKAA-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.45, ALogP 2.13, HBA 8, HBD 1, PSA 119.53, QED 0.58
Compound (SMILES): Cc1cnc(-c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)CO)c2)[nH]c1=O
InChIKey: LMMPRCSJTPBGGP-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.52, ALogP 2.55, HBA 7, HBD 2, PSA 121.82, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3ncc(C)c(=O)[nH]3)c2)cc1
InChIKey: WTKNQQYYUGWBOX-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.5, ALogP 2.21, HBA 7, HBD 3, PSA 130.61, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3nccc(=O)[nH]3)c2)cc1
InChIKey: MBDMOOWXMYBAHP-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.48, ALogP 2.78, HBA 7, HBD 2, PSA 118.58, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)nc1
InChIKey: BUICPXPKYZQWMX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 4.63, HBA 6, HBD 1, PSA 94.59, QED 0.58
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccc(=O)[nH]2)c1
InChIKey: OQYYUJDLDQVJBY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 399.47, ALogP 4.02, HBA 5, HBD 1, PSA 85.46, QED 0.68
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccnc(=O)[nH]2)c1
InChIKey: UGJXAGCMZQXSCG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 3.42, HBA 6, HBD 1, PSA 98.35, QED 0.68
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cncc(=O)[nH]2)c1
InChIKey: XJBIJUDGAYQBQW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase by matrix assay in presence of glucose
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 400.46, ALogP 3.42, HBA 6, HBD 1, PSA 98.35, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2n(n1)CCCC2
InChIKey: WDRXDJHWZLRTMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.73, ALogP 2.52, HBA 4, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc2n(n1)CCCC2
InChIKey: PXGYPRWQSVIOPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 4744 nM (pChEMBL 5.320000171661377)
Descriptors: MW 260.27, ALogP 2.01, HBA 4, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): O=C(Cc1ccccn1)c1cc2n(n1)CCCC2
InChIKey: ROSCJDZSTKDMOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 241.29, ALogP 2.04, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): N#Cc1ccc(CC(=O)c2cc3n(n2)CCCC3)nc1
InChIKey: YCQQYUXBJLMANV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 266.3, ALogP 1.91, HBA 5, HBD 0, PSA 71.57, QED 0.8
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc3ccccn3n2)nc1
InChIKey: CEWCYYDKPCCDMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1806 nM (pChEMBL 5.739999771118164)
Descriptors: MW 263.26, ALogP 1.85, HBA 5, HBD 1, PSA 83.08, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C#N)cn2)nn1C
InChIKey: PFMXUWABWBCWEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.25, ALogP 1.25, HBA 5, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): N#Cc1ccc(CC(=O)c2nn3c(c2Cl)CCCC3)nc1
InChIKey: ZSXQLCPBAMUAJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 300.75, ALogP 2.56, HBA 5, HBD 0, PSA 71.57, QED 0.82
Compound (SMILES): N#Cc1ccc(CC(=O)c2nn3c(c2C(F)(F)F)CCCC3)nc1
InChIKey: HAVDHYKFGIZULF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 7178 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.3, ALogP 2.93, HBA 5, HBD 0, PSA 71.57, QED 0.81
Compound (SMILES): N#Cc1ccc(CC(=O)c2nn3c(c2C#N)CCCC3)nc1
InChIKey: ICFDNQVKSYPQHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 5377 nM (pChEMBL 5.269999980926514)
Descriptors: MW 291.31, ALogP 1.78, HBA 6, HBD 0, PSA 95.36, QED 0.8
Compound (SMILES): c1ccc(-c2cc3n(n2)CCCC3)nc1
InChIKey: VZUWVCBPCUTREK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 199.26, ALogP 2.28, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccnc(-c2cc3n(n2)CCCC3)c1
InChIKey: CQLQFGVGAKOEFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 3075 nM (pChEMBL 5.510000228881836)
Descriptors: MW 213.28, ALogP 2.59, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Clc1ccnc(-c2cc3n(n2)CCCC3)c1
InChIKey: WWEKOLCOYYQCIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 233.7, ALogP 2.93, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc3n(n2)CCCC3)nc1
InChIKey: LETAZDYUWKKYSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 3003 nM (pChEMBL 5.519999980926514)
Descriptors: MW 213.28, ALogP 2.59, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Clc1ccc(-c2cc3n(n2)CCCC3)nc1
InChIKey: QAHGEVAGKOYUKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 233.7, ALogP 2.93, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cc3n(n2)CCCC3)nc1
InChIKey: KDUYYHRYRNFDGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.27, ALogP 2.15, HBA 4, HBD 0, PSA 54.5, QED 0.75
Compound (SMILES): Cc1cccc(-c2cc3n(n2)CCCC3)n1
InChIKey: VCYMOBHLOMQHOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 213.28, ALogP 2.59, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Clc1cccc(-c2cc3n(n2)CCCC3)n1
InChIKey: JJPBCTNGDGMCCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.7, ALogP 2.93, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc(-c2cc3n(n2)CCCC3)cc1
InChIKey: VRBDYOOPBFYHPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 198.27, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Clc1ccccc1-c1cc2n(n1)CCCC2
InChIKey: VTTJIVGNHWWFOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 232.71, ALogP 3.54, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): Clc1cccc(-c2cc3n(n2)CCCC3)c1
InChIKey: JKSOAGSQJOHXTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 232.71, ALogP 3.54, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): Clc1ccc(-c2cc3n(n2)CCCC3)cc1
InChIKey: AOLPOAZLXDTQSZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 4232 nM (pChEMBL 5.369999885559082)
Descriptors: MW 232.71, ALogP 3.54, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(-c2cc3n(n2)CCCC3)c1
InChIKey: PRUGPYHGCKTPIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 3994 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.27, ALogP 3.91, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): COc1cccc(-c2cc3n(n2)CCCC3)c1
InChIKey: YKHWNHMQBJJLCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 4503 nM (pChEMBL 5.349999904632568)
Descriptors: MW 228.29, ALogP 2.9, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): Fc1cccc(-c2cc3n(n2)CCCC3)c1
InChIKey: UVAJQCROYXOMDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 216.26, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): c1ccc(COc2cc3n(n2)CCCC3)nc1
InChIKey: PSEDSDZTDIECDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.28, ALogP 2.19, HBA 4, HBD 0, PSA 39.94, QED 0.81
Compound (SMILES): Clc1ccnc(COc2cc3n(n2)CCCC3)c1
InChIKey: ZUAJNUCPKBLBLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.73, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.85
Compound (SMILES): N#Cc1ccc(COc2cc3n(n2)CCCC3)nc1
InChIKey: VRLYYUCAOLPBEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 254.29, ALogP 2.07, HBA 5, HBD 0, PSA 63.73, QED 0.84
Compound (SMILES): Clc1ccc(COc2cc3n(n2)CCCC3)nc1
InChIKey: SDPJGTOZBXYCFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 263.73, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.85
Compound (SMILES): Clc1cccc(COc2cc3n(n2)CCCC3)n1
InChIKey: STQLZLWREACPIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 5897 nM (pChEMBL 5.230000019073486)
Descriptors: MW 263.73, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.8
Compound (SMILES): Cc1cccc(COc2cc3n(n2)CCCC3)c1
InChIKey: FZTLVJXTALBMMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 242.32, ALogP 3.11, HBA 3, HBD 0, PSA 27.05, QED 0.83
Compound (SMILES): N#Cc1ccc(COc2cc3n(n2)CCCC3)cc1
InChIKey: FVXIYNYBOIJRBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 253.3, ALogP 2.67, HBA 4, HBD 0, PSA 50.84, QED 0.84
Compound (SMILES): O=C(Nc1ccccn1)c1cc2n(n1)CCCC2
InChIKey: YOECIXQJZNECFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 242.28, ALogP 1.87, HBA 4, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): Nc1cccnc1NC(=O)c1cc2n(n1)CCCC2
InChIKey: KJTZJBCSZSFDHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.3, ALogP 1.45, HBA 5, HBD 2, PSA 85.83, QED 0.85
Compound (SMILES): O=C(Nc1ncccc1O)c1cc2n(n1)CCCC2
InChIKey: DZURXCIXBYXXSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.28, ALogP 1.57, HBA 5, HBD 2, PSA 80.04, QED 0.86
Compound (SMILES): CNC(=O)CN1CCCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: BYYWJRFAGSCZSN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: AWIBZULFCHWDKS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.91, ALogP 3.37, HBA 7, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): CNC(=O)CN1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: JAIRZGVAFGHMJA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.88, ALogP 2.98, HBA 7, HBD 2, PSA 88.61, QED 0.58
Compound (SMILES): CNC(=O)CN(C)CCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: PHPRUZDQYDIXGT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.9, ALogP 3.23, HBA 7, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GTQQOMHOHKJYAX-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.31, ALogP -1.01, HBA 7, HBD 5, PSA 131.72, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FJYFMJBUCUOYNH-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.37, ALogP 0.14, HBA 7, HBD 5, PSA 131.72, QED 0.45