lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(-c3nnn[nH]3)c2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: UXNPRYKJQXSNLA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 656.69, ALogP 2.85, HBA 9, HBD 2, PSA 172.15, QED 0.29
Compound (SMILES): O=C(O)c1cccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1
InChIKey: PQBNFEISXDMHEA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 568.6, ALogP 4.18, HBA 6, HBD 2, PSA 120.85, QED 0.44
Compound (SMILES): Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.[Cl-]
InChIKey: YPVZJXMTXCOTJN-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 271.25, ALogP 3.2, HBA 4, HBD 4, PSA 92.22, QED 0.51
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=S)Nc1ccccc1
InChIKey: HSYMTXUHTDJFRK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 39780 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.34, ALogP 5.7, HBA 2, HBD 2, PSA 35.5, QED 0.63
Compound (SMILES): CCCCN(Cc1cc(Br)cc(Br)c1O)C(=S)Nc1ccccc1
InChIKey: NTRKLEJSJWDUKK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.25, ALogP 5.92, HBA 2, HBD 2, PSA 35.5, QED 0.51
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccccc2)C(=S)Nc2ccccc2)c1
InChIKey: CLYYHKWHUJNBOP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.53, ALogP 5.41, HBA 2, HBD 2, PSA 35.5, QED 0.58
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: ORINJDXPCRWIDA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.6, ALogP 4.18, HBA 6, HBD 2, PSA 120.85, QED 0.44
Compound (SMILES): COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O.[Cl-]
InChIKey: KQIKOUUKQBTQBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells using aminoproplyether of luciferin methyl ester as substrate after 90 mins by chemiluminescence assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.3, ALogP 3.22, HBA 6, HBD 4, PSA 110.68, QED 0.55
Compound (SMILES): Nc1cccc2c(S(=O)(=O)O)cccc12
InChIKey: DQNAQOYOSRJXFZ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human recombinant TTR V30M mutant denominated hormone binding site expressed in Escherichia coli by FRET analysis
Measurement: Kd = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 223.25, ALogP 1.67, HBA 3, HBD 2, PSA 80.39, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-MEBBXXQBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(F)cc2)=N1
InChIKey: ZVDGUFJKSDBCDL-LFYBBSHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 237.26, ALogP 1.38, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(Cl)cc2)=N1
InChIKey: KHBZUTKCIKDFSN-LFYBBSHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 253.71, ALogP 1.89, HBA 4, HBD 1, PSA 53.82, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(Br)cc2)=N1
InChIKey: VLWZRXLMHSABBC-LFYBBSHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 298.17, ALogP 2, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/NC2=NC(=O)CS2)cc1
InChIKey: DSOCMEHEONDHCK-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 233.3, ALogP 1.55, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)CS2)cc1
InChIKey: LGXGXEHDETVKLB-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 249.29, ALogP 1.25, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1
InChIKey: CAWNRJMVCHPPDP-VZUCSPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 264.27, ALogP 1.15, HBA 6, HBD 1, PSA 96.96, QED 0.5
Compound (SMILES): Cc1onc(C(=O)O)c1C[C@H](N)C(=O)O
InChIKey: JDNMYUBSFDGCSX-YFKPBYRVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at recombinant GluA1 receptor flop isoform expressed in Xenopus oocytes
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 214.18, ALogP -0.36, HBA 5, HBD 3, PSA 126.65, QED 0.62
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6 using recombinant CYP2B6
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 186.59, ALogP 1.67, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(O)cc2)=N1
InChIKey: ZVMCAELHFXHTMC-VZUCSPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.27, ALogP 0.95, HBA 5, HBD 2, PSA 74.05, QED 0.59
Compound (SMILES): O=C1CSC(N/N=C/c2cc(F)ccc2O)=N1
InChIKey: KJZFJLLCNRUWRW-UUILKARUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.26, ALogP 1.08, HBA 5, HBD 2, PSA 74.05, QED 0.61
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Cl)ccc2O)=N1
InChIKey: CBYKZDODYSIEFB-UUILKARUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 269.71, ALogP 1.6, HBA 5, HBD 2, PSA 74.05, QED 0.63
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Br)ccc2O)=N1
InChIKey: BUPWPQSTALKSKT-UUILKARUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 314.16, ALogP 1.71, HBA 5, HBD 2, PSA 74.05, QED 0.64
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Cl)cc(Cl)c2O)=N1
InChIKey: BBFZNAMYBDLSGK-QLKAYGNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.16, ALogP 2.25, HBA 5, HBD 2, PSA 74.05, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Br)cc(Br)c2O)=N1
InChIKey: XNOWWTBMMKXRCZ-QLKAYGNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.06, ALogP 2.47, HBA 5, HBD 2, PSA 74.05, QED 0.6
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(F)c2)=N1
InChIKey: XNTPRKQKIQHNAU-LFYBBSHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.26, ALogP 1.38, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(Cl)c2)=N1
InChIKey: WIFWLMOAXXFDDO-LFYBBSHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 14340 nM (pChEMBL 4.840000152587891)
Descriptors: MW 253.71, ALogP 1.89, HBA 4, HBD 1, PSA 53.82, QED 0.65
Compound (SMILES): Cc1ccc(Sc2cc(F)ccc2CN(C)C)c(N)c1
InChIKey: GKNLPWOESJYQTF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): Cc1ccc(Oc2cc(F)ccc2CN(C)C)c(N)c1
InChIKey: BWXOLUJTEOFJOY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(Oc2cc(OCCF)ccc2CN(C)C)c(N)c1
InChIKey: ICYDUOWTRYFBOY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 8854 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.39, ALogP 3.78, HBA 4, HBD 1, PSA 47.72, QED 0.79
Compound (SMILES): Cc1ccc(Oc2ccc(OCCF)cc2CN(C)C)c(N)c1
InChIKey: AXVMBCUCHZMEOH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 318.39, ALogP 3.78, HBA 4, HBD 1, PSA 47.72, QED 0.79
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IQNNMEXCEJZRBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 411.52, ALogP 4.35, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: ZPDHNNMTUGUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.55, ALogP 4.74, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ORFVLZDPZCEXSD-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 185.61, ALogP 1.07, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
InChIKey: SKRWBNMOZRTHTC-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.79, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1OC
InChIKey: CNGFCLHONMXJKJ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 349.81, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: MALIONKMKPITBV-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.84, ALogP 1.59, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(Br)c2)=N1
InChIKey: BIMWWQTZLQPHIF-LFYBBSHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.17, ALogP 2, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): Cc1cccc(/C=N/NC2=NC(=O)CS2)c1
InChIKey: QUOUWBNQWWABSO-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 31780 nM (pChEMBL 4.5)
Descriptors: MW 233.3, ALogP 1.55, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC2=NC(=O)CS2)c1
InChIKey: BGBLLHLHSYVTAD-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 45510 nM (pChEMBL 4.340000152587891)
Descriptors: MW 249.29, ALogP 1.25, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2cccc([N+](=O)[O-])c2)=N1
InChIKey: YNQAVHDYELGQNG-VZUCSPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 37640 nM (pChEMBL 4.420000076293945)
Descriptors: MW 264.27, ALogP 1.15, HBA 6, HBD 1, PSA 96.96, QED 0.5
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(O)c2)=N1
InChIKey: DGHCJBIQTOAXJQ-VZUCSPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 27830 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.27, ALogP 0.95, HBA 5, HBD 2, PSA 74.05, QED 0.59
Compound (SMILES): O=C1CSC(NN=C2CCC2)=N1
InChIKey: HFIXJMYYXZTJAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 183.24, ALogP 0.75, HBA 4, HBD 1, PSA 53.82, QED 0.61
Compound (SMILES): O=C1CSC(NN=C2CCCC2)=N1
InChIKey: JNYICZVILLPPLR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.26, ALogP 1.14, HBA 4, HBD 1, PSA 53.82, QED 0.64
Compound (SMILES): O=C1CSC(NN=C2CCCCC2)=N1
InChIKey: VUXBJWFSWFTRJX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.29, ALogP 1.53, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): O=C1CSC(NN=C2CCCCCC2)=N1
InChIKey: CZGNRKPPNUUZNJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 225.32, ALogP 1.92, HBA 4, HBD 1, PSA 53.82, QED 0.55
Compound (SMILES): Cc1ccc(Oc2cc(OCCCF)ccc2CN(C)C)c(N)c1
InChIKey: KARYRXNBSOIGJH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 332.42, ALogP 4.17, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(OCCCF)cc2CN(C)C)c(N)c1
InChIKey: DOYLLHOWPJQFPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.42, ALogP 4.17, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1
InChIKey: ASGNFMOFCHAUOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 346.45, ALogP 4.56, HBA 4, HBD 1, PSA 47.72, QED 0.53
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1.[Cl-]
InChIKey: FFNDMZIBVDSQFI-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.25, ALogP 2.61, HBA 6, HBD 6, PSA 132.68, QED 0.3
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VKAHIULTISIANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.51, ALogP 4.49, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QPNNHESIIGBWRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 0, PSA 65.37, QED 0.37
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: YBFSRNJNJQVVGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.5, ALogP 4.63, HBA 5, HBD 0, PSA 65.37, QED 0.52
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: DGMUMHVDDMYXBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.53, ALogP 5.02, HBA 5, HBD 0, PSA 65.37, QED 0.35
Compound (SMILES): COCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ZXYALMVKRJSFTL-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.69, ALogP 1.35, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: FDCKZXMLRWATKY-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: KPXFZJYPFARGRK-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): NC1=N/C(=C\c2ccc(O)c(O)c2)C(=O)N1
InChIKey: IBUXMZQNAQOLQY-UTCJRWHESA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 219.2, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.39
Compound (SMILES): O=C1CSC(NN=C2CCCCCCC2)=N1
InChIKey: PUZHSTYINGQJHB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 239.34, ALogP 2.31, HBA 4, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: ISWDTKRAKJESLP-PEISPCAHSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Displacement of 4-methylumbelliferyl from non-lysosomal GBA2 by fluorimetry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.53, ALogP -0.19, HBA 8, HBD 5, PSA 139.56, QED 0.18
Compound (SMILES): C#CCOc1ccc(C(=O)CCC(=O)NCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: AAWCULUAQOJFJX-HGIWEUDGSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Displacement of 4-methylumbelliferyl from non-lysosomal GBA2 by fluorimetry
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.49, ALogP -1.07, HBA 8, HBD 5, PSA 139.56, QED 0.17
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OC(C)C)c2C)cc1
InChIKey: DIAXEKVKEMBQHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.55, ALogP 4.36, HBA 6, HBD 0, PSA 74.6, QED 0.51
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: XJTVFCPDXSOSDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.58, ALogP 4.75, HBA 6, HBD 0, PSA 74.6, QED 0.34
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: OGQTZGPSYPTJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: LJDGSNSMSUKBRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.42, ALogP 3.76, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): COc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: BQOVQGSBHRLTFG-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 300.27, ALogP 2.67, HBA 5, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 316.26, ALogP 1.85, HBA 6, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: IPZIECHJCHUYLR-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.6, ALogP 4.12, HBA 5, HBD 1, PSA 100.62, QED 0.5
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: ZMBNIOOXNAOASY-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 587.04, ALogP 4.77, HBA 5, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: NXZLEGQRQRCEMR-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 587.04, ALogP 4.77, HBA 5, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: GKKGNVILYJJBKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.47, ALogP 3.49, HBA 5, HBD 1, PSA 85.6, QED 0.69
Compound (SMILES): COC(=O)/C=C/C(=O)O
InChIKey: NKHAVTQWNUWKEO-NSCUHMNNSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 130.1, ALogP -0.2, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C1[C@@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: SJAHNQMIWHQHEX-UZUQRXQVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.32, ALogP 7, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): O=C1[C@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: SJAHNQMIWHQHEX-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.32, ALogP 7, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2)cc1F
InChIKey: DZOXGRZPPMWLSR-MZNJEOGPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.34, ALogP 7.47, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC1CCCC1
InChIKey: BIUHJRCKXQFHTJ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cell membranes using [3H]-N-palmitoylethanolamine as substrate after 30 mins by liquid scintillation counting assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.55, ALogP 6.95, HBA 2, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: HPMMJZLXNSUBFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 514.58, ALogP 5.27, HBA 5, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccco1
InChIKey: HLCSBAACBHCEIF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.43, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.46
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccoc1
InChIKey: OYXBRNVHGDPPQX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.43, ALogP 5.49, HBA 4, HBD 1, PSA 63.33, QED 0.46
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cn[nH]c1
InChIKey: WLUWPBGDKJQRDB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.43, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: JHPLYPKOTZBRIL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.42, ALogP 4.34, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COc1ccc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1OC
InChIKey: DEZSAVMEIHHGQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.44, ALogP 4.05, HBA 5, HBD 1, PSA 68.65, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: COPLCTBTJHNETJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.38, ALogP 4.17, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2Br)nc1-c1ccc(F)cc1
InChIKey: UKHILQXQALHBSK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.28, ALogP 4.93, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: IFYLZPJOAZNCMO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.48, ALogP 5.83, HBA 3, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(NC(=O)CCC3CCCNC3)c2)cc1OC
InChIKey: SJBMXOXUSWRUJG-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 3.35, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: YUHSPIYJWBBMHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.28, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: ZTIZNUWTTGLAGF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.28, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: QRMCZLGDRXISCZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 379.33, ALogP 5.35, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(N(CCCl)CCCl)cc1
InChIKey: DBHPUQBVYOYNRL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 355.24, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Fc1ccc(C[C@@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2)cc1F
InChIKey: DZOXGRZPPMWLSR-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 1636 nM (pChEMBL 5.785999774932861)
Descriptors: MW 432.34, ALogP 7.47, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): O=C1[C@@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1
InChIKey: JUMFPWRWLUZHBS-IQMFZBJNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.77, ALogP 7.65, HBA 1, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1F
InChIKey: QSJYEDBNXXEBDB-VOIUYBSRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.79, ALogP 8.13, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: WGKCYRNWFRCSGK-WAIKUNEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.79, ALogP 8.13, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: BDEPEXOFFGBLLA-SGTLLEGYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.72, ALogP 5.56, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1
InChIKey: ZTKJKYNPWCDJDE-QLQAMPCKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.45, ALogP 4.63, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1
InChIKey: XCEPFGMRAXSHEE-TXAGBZNJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.49, ALogP 4.8, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1
InChIKey: CUXMKERULDFQJG-PFSMGOMWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.49, ALogP 4.5, HBA 6, HBD 1, PSA 89.71, QED 0.3
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: YTDLZTWWPSSCJG-IQPCNTPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.46, ALogP 5.51, HBA 5, HBD 1, PSA 80.48, QED 0.26
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1
InChIKey: COLMVFWKLOZOOP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1
InChIKey: ATYDGQKREQXCLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): Cn1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1
InChIKey: NJCZQFVSPLNRQV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.46, ALogP 4.63, HBA 5, HBD 1, PSA 68.01, QED 0.49