lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: GHLXURDUKGBINJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.44, ALogP 0.99, HBA 6, HBD 2, PSA 110.8, QED 0.63
Compound (SMILES): O=S(=O)(NCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: PWGUCNUXQHYXPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.47, ALogP 1.38, HBA 6, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: VKISUPQZQYQECK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.5, ALogP 1.77, HBA 6, HBD 2, PSA 110.8, QED 0.55
Compound (SMILES): C[C@@H](c1ncccc1F)c1c(CCN(C)C)sc2ccccc12
InChIKey: GETROLYXSDDSDH-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C[C@@H](c1ncccc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIKey: KCSVGYHUQTUHTM-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.91, ALogP 5.21, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(F)cn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: ZQADELCMZHYIPT-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1ccc(C(C)c2c(CCN(C)C)sc3ccccc23)cn1
InChIKey: BVRYNXDISKCAFZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1ccc(C(C)c2c(CCN(C)C)sc3ccccc23)cn1
InChIKey: BHMPPLVSPUZBNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: HOUUGSUKNBXWNT-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LOAPLXPIJMQWJM-BDHVOXNPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 562.62, ALogP 0.2, HBA 13, HBD 2, PSA 186.62, QED 0.16
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LOAPLXPIJMQWJM-CTWRKMMKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 562.62, ALogP 0.2, HBA 13, HBD 2, PSA 186.62, QED 0.16
Compound (SMILES): COC(=O)[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: OIQAJNNJZXAFPY-CWVBCOCOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 548.59, ALogP -0.19, HBA 13, HBD 2, PSA 186.62, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](SNCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QHBKLUUOXQAXFY-MEVVGGRJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 850.87, ALogP -0.27, HBA 21, HBD 2, PSA 283.98, QED 0.09
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QHBKLUUOXQAXFY-MKBWQVEESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 850.87, ALogP -0.27, HBA 21, HBD 2, PSA 283.98, QED 0.09
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NINWXMVJOLDJPK-BDHVOXNPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 594.62, ALogP -1.12, HBA 13, HBD 2, PSA 220.76, QED 0.23
Compound (SMILES): COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: XPJOSLKXXOAVEN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 285.3, ALogP 2.68, HBA 5, HBD 0, PSA 64.96, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: YRYMOQJJPIZJFQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.52, ALogP 2.16, HBA 6, HBD 2, PSA 110.8, QED 0.51
Compound (SMILES): O=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: WBDKGYJGOVJXCO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.55, ALogP 2.55, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](NS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: STNNXSAIRWJEPA-HDJSIYSDSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.53, ALogP 2.3, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: STNNXSAIRWJEPA-OKILXGFUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.53, ALogP 2.3, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
InChIKey: NLFVFVQFPLEKDA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.35, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CN(C)c1c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)cnn1Cc1ccccc1
InChIKey: SZNPQONVZOSPLO-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.51, ALogP 3.17, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3c[nH]nc3C3CCCOC3)n2)CC1
InChIKey: SCIILXOOXBQBFM-KAOCOCSGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.43, ALogP 2.48, HBA 6, HBD 3, PSA 95.95, QED 0.79
Compound (SMILES): CN(C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: QHYSKDAWIUFROA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.98, ALogP 5.61, HBA 5, HBD 4, PSA 110.35, QED 0.24
Compound (SMILES): COc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: VDXIBLBHDRKGBK-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): C[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12
InChIKey: KLFVGKSTNOVPOR-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C[C@H](c1cccnc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIKey: FHUODQKGUFFZJE-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 344.91, ALogP 5.21, HBA 3, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CC(c1nccs1)c1c(CCN(C)C)sc2ccccc12
InChIKey: OVTUKEYYZWXZMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.49, ALogP 4.61, HBA 4, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C[C@@H](c1cscn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: GUNAZEDORZMWRN-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.49, ALogP 4.61, HBA 4, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C[C@@H](c1cncs1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KEDAYBZXXNOGOP-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.49, ALogP 4.61, HBA 4, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NINWXMVJOLDJPK-CTWRKMMKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 594.62, ALogP -1.12, HBA 13, HBD 2, PSA 220.76, QED 0.23
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: SBWLVGFDJPYPAL-CWVBCOCOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 580.59, ALogP -1.51, HBA 13, HBD 2, PSA 220.76, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GBEVGRPYGUOPQM-MEVVGGRJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 882.87, ALogP -1.58, HBA 21, HBD 2, PSA 318.12, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GBEVGRPYGUOPQM-MKBWQVEESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 882.87, ALogP -1.58, HBA 21, HBD 2, PSA 318.12, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXAONDRXXSHKIC-RGDJUOJXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.47, ALogP -3.4, HBA 9, HBD 6, PSA 196.48, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXAONDRXXSHKIC-HTOAHKCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.47, ALogP -3.4, HBA 9, HBD 6, PSA 196.48, QED 0.26
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: ZBWKUXSCHRYUKC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.51, ALogP 1.87, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1c(F)cccc1F
InChIKey: LPYDZAPPGTYNGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.51, ALogP 1.87, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIKey: UUVMQFDPZIBODP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIKey: GTNGQRRXRAEINQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): CC(c1c(CCN(C)C)sc2ccccc12)n1ccnc1
InChIKey: MSPFRPWEGPBFTC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.44, ALogP 3.81, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): C[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1
InChIKey: DJILKXZJMQURGL-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.44, ALogP 3.81, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TXGZJQLMVSIZEI-UQMAOPSPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.67, ALogP 6.29, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GPYWALIXQNQCGC-HXNLIRTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.45, ALogP -3.31, HBA 9, HBD 6, PSA 213.55, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: FYFKRJGCDVANBH-OCQBXKAFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: FYFKRJGCDVANBH-NQXZFOFXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: SDBLMAGBFSJKHB-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of GST-tagged HDAC1 (unknown origin) expressed in insect cells using poly (Glu, Tyr) 4:1 as substrate measured after 15 mins in presence of [gamma-33P]ATP by Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.5, ALogP 4.37, HBA 3, HBD 3, PSA 68.36, QED 0.34
Compound (SMILES): O=C(N[C@H](C/C=C/c1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: AHPKDXRZHPUWCX-PEAOBZDDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.39, ALogP 4.27, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIKey: DPFIYYDYFQJIPD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.48, ALogP 1.33, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): O=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIKey: IGXWYLBNMQLMCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.48, ALogP 1.34, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-ZDUSSCGKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-CYBMUJFWSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: BHTGEWHBEIZLOP-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 3.55, HBA 3, HBD 3, PSA 68.36, QED 0.37
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: LPMSEYYMXZLHBX-ZDUSSCGKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: LPMSEYYMXZLHBX-CYBMUJFWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 2528.8 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IHBUTPJJLSNPKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: FBUHIDBBFAYPPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO
InChIKey: OSLCXRHTDASFII-WUKNDPDISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of GST-tagged HDAC1 (unknown origin) expressed in insect cells using poly (Glu, Tyr) 4:1 as substrate measured after 15 mins in presence of [gamma-33P]ATP by Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.57, ALogP 5.73, HBA 3, HBD 3, PSA 68.36, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIKey: TVDSPLVXSCQWCV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.51, ALogP 1.64, HBA 6, HBD 1, PSA 110.01, QED 0.68
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: GMHIOMMKSMSRLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.54, ALogP 1.13, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccccc3C)cn2)cn1
InChIKey: UKKZBOXVGNXTBL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.13, HBA 5, HBD 0, PSA 68.21, QED 0.73
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3ccccc3)c3c2cc2ccccn23)CC1
InChIKey: UBFOHSDZACWGDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B3 expressed in CHO cells assessed as isoproterenol-induced [125I]cAMP accumulation after 15 mins by scintillation counting
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 492.59, ALogP 3.6, HBA 8, HBD 1, PSA 91.55, QED 0.35
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3cccc([N+](=O)[O-])c3)c3c2cc2ccccn23)CC1
InChIKey: SVEKBOWUZRSCKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B3 expressed in CHO cells assessed as isoproterenol-induced [125I]cAMP accumulation after 15 mins by scintillation counting
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 537.58, ALogP 3.51, HBA 10, HBD 1, PSA 134.69, QED 0.18
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1
InChIKey: HUHGJLNVHFJWTE-JYRVWZFOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.7, ALogP 3.08, HBA 4, HBD 0, PSA 51.55, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: RBIOEWRVNCMSBI-VRLHVHMNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using low concentration of enzyme by standard fluorescence assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 675.83, ALogP 6.75, HBA 6, HBD 3, PSA 122.83, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)NO
InChIKey: AKOBMMAQXVKOJR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.14, ALogP 0.23, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(OC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BBUAWDNXWDAMGY-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.43, ALogP 1.56, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: KLOYCYLPVRADHA-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.46, ALogP 1.87, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN A
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): CCN(C(=O)c1cnc(-c2ccccc2C)cn1)c1ccc(OC)nc1
InChIKey: GZJDGINZCFBGRB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.52, HBA 5, HBD 0, PSA 68.21, QED 0.71
Compound (SMILES): COc1ccc(N(C(=O)c2cnc(-c3ccccc3C)cn2)C(C)C)cn1
InChIKey: ORHJUUZFBBHDBO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.91, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): COCCN(C(=O)c1cnc(-c2ccccc2C)cn1)c1ccc(OC)nc1
InChIKey: GTHUMUPRQVNRAE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.15, HBA 6, HBD 0, PSA 77.44, QED 0.63
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccc(C#N)cc3C)cn2)cn1
InChIKey: OJOXFOACQKDTBX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3, HBA 6, HBD 0, PSA 92, QED 0.71
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-RPAADVPWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of FLAG-tagged HDAC3 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-VSFZPWCASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of FLAG-tagged HDAC3 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 3127 nM (pChEMBL 5.5)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 5324 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: RLHOCYLKSSHKMW-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 391.45, ALogP 1.03, HBA 5, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: HOKBADYASDUFAM-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 547.51, ALogP 3.21, HBA 6, HBD 3, PSA 132.88, QED 0.23
Compound (SMILES): CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NO
InChIKey: XXZNXULRAJJTRV-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.25, ALogP 0.13, HBA 5, HBD 4, PSA 124.6, QED 0.39
Compound (SMILES): O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: MTDVSXPXWCWOED-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.31, ALogP 1.29, HBA 6, HBD 3, PSA 132.88, QED 0.31
Compound (SMILES): CC(C)Cn1cc(-c2ccccc2)nc1-c1nonc1N
InChIKey: ILJNSSZIEPAUIQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 283.33, ALogP 2.84, HBA 6, HBD 1, PSA 82.76, QED 0.8
Compound (SMILES): Cc1cn(CC(C)C)c(-c2nonc2N)n1
InChIKey: VJPQVJGSYWEPEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 221.26, ALogP 1.48, HBA 6, HBD 1, PSA 82.76, QED 0.85
Compound (SMILES): CC(C)Cn1cc(C#N)nc1-c1nonc1N
InChIKey: RIQVGHLUYJLYMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 232.25, ALogP 1.04, HBA 7, HBD 1, PSA 106.55, QED 0.85
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: XMRGQUDUVGRCBS-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-ITAC from human CXCR3 expressed in human PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3ccc[n+]([O-])c3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: DMBGCHREERYYSP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.6, ALogP 5.04, HBA 8, HBD 0, PSA 113.49, QED 0.16
Compound (SMILES): CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: RMJSDWIAVCAAMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 276.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.49, ALogP 4.03, HBA 8, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: GQSJGNQPKLGYJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 726.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.51, ALogP 4.42, HBA 8, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: VGLSCMPCDPYQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 318.3 nM (pChEMBL 6.5)
Descriptors: MW 395.51, ALogP 4.06, HBA 8, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)no1
InChIKey: BGVQPQHIUOTLBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 395.42, ALogP 3.97, HBA 6, HBD 4, PSA 129.38, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: JSYQQBKBYKJHAO-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.19, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KXYUVZFKXATOCP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.84, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2noc3ccccc23)C1
InChIKey: RECUJGQMLDHPOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.41, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccncc2)C1
InChIKey: GHVKHDJQMCSVLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 3.67, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: SHOBDCUSXYTMQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 5.94, HBA 1, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GAOZHRLCFIUCBN-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 301.22, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92