lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3[C@H](COC)CC[C@H]3COC)ccc21
InChIKey: VLFCBGNDZUZPHA-GJZGRUSLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.52, ALogP 1.83, HBA 6, HBD 0, PSA 93.22, QED 0.56
Compound (SMILES): COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: CQZGDWVTSVZNOU-GJZGRUSLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.51, ALogP 1.78, HBA 6, HBD 0, PSA 93.22, QED 0.41
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: QRKGBMWHGWWMNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5-HT4B receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 490.6, ALogP 4.86, HBA 6, HBD 1, PSA 81, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: PRBTWKCJXZGRAL-BLQWBTBKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: MZQSLWFPOISDHC-AKMHDHGBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 2798.17
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1C[C@]2(CCCO2)CC[C@@H]1N1CCCC1
InChIKey: PGJPPWQHDNODBR-ONTIZHBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Diprenorphine from human recombinant kappa opioid receptor expressed in HEK293 cells after 60 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LRCLUELMHULASC-CLJLJLNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 494.42, ALogP 6, HBA 2, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): O=C1[C@@H]2C3C=CC(O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OZACSBBVZJZQEF-STONLHKKSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.42, ALogP 0.91, HBA 5, HBD 0, PSA 83.99, QED 0.58
Compound (SMILES): Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
InChIKey: NYFLTGXJAHDIGK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.9, ALogP 3.28, HBA 7, HBD 3, PSA 107.64, QED 0.42
Compound (SMILES): CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
InChIKey: DLZFRDYBPCZDDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.96, ALogP 3.69, HBA 8, HBD 3, PSA 107.64, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Sc2nc(Cl)cc(Nc3c[nH]nc3-c3nc4cc(CN5CCOCC5)ccc4[nH]3)n2)cc1)C1CC1
InChIKey: GVWOZWUDWKTPQX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 214.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 602.12, ALogP 5.47, HBA 9, HBD 4, PSA 136.74, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Sc2nc(Cl)cc(Nc3c[nH]nc3-c3nc4cc(CN5CCCCC5)ccc4[nH]3)n2)cc1)C1CC1
InChIKey: FVYYEKOHBWXBII-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 124.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 600.15, ALogP 6.63, HBA 8, HBD 4, PSA 127.51, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(C)n3)nc2c1
InChIKey: OJBKYYOYGSVDKS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 339.79, ALogP 3.76, HBA 5, HBD 3, PSA 95.17, QED 0.49
Compound (SMILES): CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(C)ccc3[nH]2)n1
InChIKey: MFHCYEYXDLMXRP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 321.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.86, ALogP 4.17, HBA 6, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(SC)n3)nc2c1
InChIKey: UHYYTYYLATYSHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.98, ALogP 4.7, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)nc2c1
InChIKey: CXKZYGHFQYYGMN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 248.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 588.14, ALogP 6.48, HBA 8, HBD 4, PSA 127.51, QED 0.1
Compound (SMILES): CS(=O)(=O)c1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
InChIKey: GMHVMADKSUUISJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.96, ALogP 2.38, HBA 9, HBD 3, PSA 141.78, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)nc2c1
InChIKey: WAZPAWHYQGKSDG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.86, ALogP 2.85, HBA 7, HBD 3, PSA 129.31, QED 0.35
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)nc2c1
InChIKey: UXCOLBRRXSIGNA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.98, ALogP 3.39, HBA 8, HBD 3, PSA 132.55, QED 0.26
Compound (SMILES): Cl.Nc1cc2ccccc2[nH]1
InChIKey: JIKSXSUBAADKKK-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 132.17, ALogP 1.75, HBA 1, HBD 2, PSA 41.81, QED 0.56
Compound (SMILES): Nc1ncc[nH]1.O=S(=O)(O)O
InChIKey: LEUJVEZIEALICS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 83.09, ALogP -0.01, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(N)nc2c1
InChIKey: MZZZAWDOYQWKMR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 147.18, ALogP 1.45, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): Cc1cccc2[nH]c(N)nc12
InChIKey: JYYASXKOESRUKU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 147.18, ALogP 1.45, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): Nc1nc(Cc2ccccc2)c[nH]1
InChIKey: GYYKMKAYCNMBGU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 173.22, ALogP 1.58, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): Nc1nc(CCc2ccccc2)c[nH]1
InChIKey: JWSUUOBMJYGKOD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 187.25, ALogP 1.78, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(-c3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: QKAPQTIDKJDIFE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.41, ALogP 2.86, HBA 5, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(Cc3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: XYQWAISRHSHNND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate after 1 hr by fluorometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.44, ALogP 2.78, HBA 5, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(CCc3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: XJJOUTSZDUKCFW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.47, ALogP 2.98, HBA 5, HBD 3, PSA 96.69, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: WESKVDNGTUXACE-XVNBXDOJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 386.36, ALogP 2.17, HBA 6, HBD 5, PSA 145.19, QED 0.36
Compound (SMILES): O=C(O)COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1NC(=O)C1CC1
InChIKey: PPIUQSWVRDHBDS-KRXBUXKQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 412.4, ALogP 2.56, HBA 6, HBD 5, PSA 145.19, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: PTZKMIYFADQENN-XBXARRHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.41, ALogP 2.81, HBA 6, HBD 5, PSA 145.19, QED 0.33
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: RNRBDZLIEZJZLN-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 442.47, ALogP 3.59, HBA 6, HBD 5, PSA 145.19, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: FYYRTNDEDHNLLP-BPJJOFIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 279.29, ALogP 1.34, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QPJDGIIOGMCKTH-KGXGESDWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 1.92, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XITPERBRJNUFSB-BVBGJJFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 366.37, ALogP 2.4, HBA 4, HBD 5, PSA 122.65, QED 0.34
Compound (SMILES): O=C(O)CCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WPBOFJOMOJATDP-DUXPYHPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 251.24, ALogP 0.7, HBA 4, HBD 4, PSA 106.86, QED 0.45
Compound (SMILES): O=C(O)CCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: RYLVNNKAVDBBNU-GQCTYLIASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 265.26, ALogP 1.09, HBA 4, HBD 4, PSA 106.86, QED 0.35
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: CWBAAAJXTKJIRX-WMADIVHISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 350.37, ALogP 0.99, HBA 5, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: XCPHDYIAWKXLIH-XOVSCCBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 394.42, ALogP 1.99, HBA 6, HBD 5, PSA 145.19, QED 0.26
Compound (SMILES): CC(C)C(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: CNERUHHACBKSHY-CFNZNRNTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.4, ALogP 1.23, HBA 5, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): CCC(CC)C(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: TUVGIODJHKYPCB-HQPKTYMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 392.45, ALogP 2.01, HBA 5, HBD 5, PSA 135.96, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: NSOKAUNKRJRCPO-SOGBHIHOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 398.42, ALogP 1.89, HBA 5, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): O=C(O)c1cc(=O)c2cccc([N+](=O)[O-])c2o1
InChIKey: JNMUUGPMODDSNA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 235.15, ALogP 1.4, HBA 5, HBD 1, PSA 110.65, QED 0.62
Compound (SMILES): Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: PPHWKKSLFLMNJG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.06, ALogP 1.84, HBA 4, HBD 2, PSA 93.53, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: OZSBJMMDIFFFMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 247.21, ALogP 1.45, HBA 4, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): CCC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: VJWBOVFPGASJKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 261.23, ALogP 1.84, HBA 4, HBD 2, PSA 96.61, QED 0.88
Compound (SMILES): COC(=O)CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: LAYJYCGUQOCKGQ-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 305.24, ALogP 0.99, HBA 6, HBD 2, PSA 122.91, QED 0.64
Compound (SMILES): O=C(O)c1cc(=O)c2cccc(NC(=O)C3CCCCC3)c2o1
InChIKey: BIOOWBMSUVVROD-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.33, ALogP 3.01, HBA 4, HBD 2, PSA 96.61, QED 0.91
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: QEXKQEDQVPOXOC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.28, ALogP 2.74, HBA 4, HBD 2, PSA 96.61, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: CINUWZRGRGQLJV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.3, ALogP 2.67, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2c1
InChIKey: DQPJQHLZZHUOLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.34, ALogP 3.9, HBA 4, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2n1
InChIKey: CKKVVXBKJMOMEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.33, ALogP 3.29, HBA 5, HBD 2, PSA 109.5, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: WHAKPQXYCNZHOL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 323.3, ALogP 3.05, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1cccc([N+](=O)[O-])c1
InChIKey: CJNNDPLFFZCEMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.27, ALogP 2.65, HBA 6, HBD 2, PSA 139.75, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: XZLMREBTRNWSIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 323.3, ALogP 3.05, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(C(F)(F)F)cc1
InChIKey: KWQQLPCMVMIVLX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 377.27, ALogP 3.76, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: OVNIVCKVZJXFDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(Br)cc1
InChIKey: LWTBPAAWGPZGIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.17, ALogP 3.51, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3cccc(Cl)c3Cl)c2o1
InChIKey: KUDAYHWNNMDPMX-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: KBMRILYJLACQHU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: FKKZFNANBDRYQO-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: AUJZEJXAHZISEO-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 357.29, ALogP 2.89, HBA 5, HBD 2, PSA 105.84, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(OC)cc3)c2o1
InChIKey: RZJVSJYNTZDPDF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.35, ALogP 3.37, HBA 6, HBD 1, PSA 94.84, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: BOMURAGUSJCHFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 343.72, ALogP 3.4, HBA 4, HBD 2, PSA 96.61, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: MHFUMXCPFDMBDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.75, ALogP 3.71, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc2c(=O)cc(C(=O)O)oc12)c1ccc([N+](=O)[O-])cc1
InChIKey: HTOZDRBGYCGCQR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.72, ALogP 3.31, HBA 6, HBD 2, PSA 139.75, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: YMINVJCQMHQVBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.75, ALogP 3.41, HBA 5, HBD 2, PSA 105.84, QED 0.73
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: ZZDAUAMGTZSVHO-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.17, ALogP 3.51, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: HYOYGHFAOWWJNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.2, ALogP 3.81, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)cc1
InChIKey: MNBKFBNIOCSONB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.62, ALogP 4.16, HBA 4, HBD 2, PSA 96.61, QED 0.66
Compound (SMILES): O=C(O)c1cc(=O)c2cc(Br)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: SARVDTIHXSLJDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: YEAMBSPSKUHTDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: BFEJXEIMQKFBFT-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.18, ALogP 3.38, HBA 5, HBD 2, PSA 120.4, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of lysophosphotidylinositol-induced beta-arrestin recruitment preincubated for 30 mins followed by lysophosphotidylinositol induction by beta-galactosidase reporter gene assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: COWMNPYZUXTPOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.23, ALogP 3.9, HBA 5, HBD 2, PSA 105.84, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: NFUILGBRJQDWLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
InChIKey: YXPZMXSVNGLVQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.23, ALogP 3.52, HBA 6, HBD 2, PSA 115.07, QED 0.61
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc2c(c1)OCO2
InChIKey: FUKFLDCZGWCNGA-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 432.18, ALogP 3.23, HBA 6, HBD 2, PSA 115.07, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
InChIKey: OHKLHXMRSPNFAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 452.64, ALogP 4.17, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: LYGXQSMAAKFUQK-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 367.36, ALogP 3.53, HBA 5, HBD 2, PSA 105.84, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)nc1
InChIKey: HUCLWZDRJIRCBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of lysophosphotidylinositol-induced beta-arrestin recruitment preincubated for 30 mins followed by lysophosphotidylinositol induction by beta-galactosidase reporter gene assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1
InChIKey: FFRLOXKAKNBOMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of N-oxalyl glycine
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): NCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1
InChIKey: JPGKFNDWKVWMNI-BQYQJAHWSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant 6xHis-tagged JMJD3 (unknown origin) expressed in Escherichia coli BL21
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.38, ALogP 0.87, HBA 5, HBD 4, PSA 115.89, QED 0.22
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O
InChIKey: RGQRMXOWQQAADE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.69, ALogP 6.39, HBA 6, HBD 2, PSA 93.06, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O
InChIKey: IOFXSNNIVTWGOH-UTLPMFLDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.62, ALogP 6.39, HBA 6, HBD 2, PSA 93.06, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O
InChIKey: AGFUAPYONOPZQE-UTLPMFLDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulated human A549 cells preincubated for 15 mins by RP-HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.59, ALogP 6.43, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): Fc1cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)ccc1Cl
InChIKey: FEOMUYQXOVTWQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.77, ALogP 4.28, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1F
InChIKey: CZQWUWQVBDDAEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 341.32, ALogP 3.76, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Fc1cc(F)cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: OTEGAEZJYWGAMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 341.32, ALogP 3.76, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: KYCFTFONAZXNFF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.77, ALogP 4.28, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: LTVQANUQWPUREI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.22, ALogP 4.39, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): Fc1cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc(F)c1F
InChIKey: DBLFETOXPRBFSY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.31, ALogP 3.9, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cc1
InChIKey: HWYAMQIVJCFHEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Clc1ccc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cc1Cl
InChIKey: BDKZEVRZQKGBIR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1cc(Cl)cc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIKey: VQYVPXUMLUQPQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: DUAWPKUQFCGXOL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 324.31, ALogP 3.02, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: CGZZTYTWIWNGSH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.77, ALogP 3.53, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): Brc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: FRHPDMRBLCIQPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.22, ALogP 3.64, HBA 6, HBD 1, PSA 69.16, QED 0.69
Compound (SMILES): Fc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FHZQIUDCVWRWBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.31, ALogP 3.02, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Clc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: TWOYKYNVMSQSNA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 340.77, ALogP 3.53, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Brc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: BIBNWICZBJCJOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 385.22, ALogP 3.64, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): Cc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: VXMUTYPDEHYHOO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 320.35, ALogP 3.19, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): c1ccc2ncc(CNc3ccnc(-c4ccc5c(c4)OCO5)n3)cc2c1
InChIKey: NRDOHGOYRQETBJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6