lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ncccc1F)c1c(CCN(C)C)sc2ccccc12
InChIKey: GETROLYXSDDSDH-CYBMUJFWSA-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 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 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 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 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 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: 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 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: 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 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 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): 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 8040 nM (pChEMBL 5.090000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
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 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 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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  573.89 nM (pChEMBL 6.241000175476074)
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: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 2008.7 nM (pChEMBL 5.699999809265137)
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 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 4.5 nM (pChEMBL 8.350000381469727)
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: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 22537.9 nM (pChEMBL 4.650000095367432)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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): COc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: VDXIBLBHDRKGBK-CQSZACIVSA-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): C[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12
InChIKey: KLFVGKSTNOVPOR-CYBMUJFWSA-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 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 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 344.91, ALogP 5.21, HBA 3, HBD 0, PSA 16.13, QED 0.59
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: Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium tail current by standard patch clamp analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 5570 nM (pChEMBL 5.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
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 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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 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 1.87, 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: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 11295.7 nM (pChEMBL 4.949999809265137)
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 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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
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: Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium tail current by standard patch clamp analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 200 sec by sensor chip immobilization based surface plasmon resonance analysis
Measurement: Kd = 48720 nM (pChEMBL 4.309999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12
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: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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 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 = 281.8 nM (pChEMBL 6.550000190734863)
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 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 = 56234.1 nM (pChEMBL 4.25)
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 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 = 3100 nM (pChEMBL 5.510000228881836)
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-ZDUSSCGKSA-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 = 10 nM (pChEMBL 8)
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 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 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 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 = 89.7 nM (pChEMBL 7.050000190734863)
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 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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6514 nM (pChEMBL 5.190000057220459)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2586 nM (pChEMBL 5.590000152587891)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 5319 nM (pChEMBL 5.269999980926514)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 11397 nM (pChEMBL 4.940000057220459)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 14126 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
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 PKM2 in human CAL-27 cells measured after 3 hrs
Measurement: AC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.54, ALogP 1.13, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3ccccc3)c3c2cc2ccccn23)CC1
InChIKey: UBFOHSDZACWGDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D4 expressed in CHO cells assessed as isoproterenol-induced [125I]cAMP accumulation after 15 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D4 expressed in CHO cells assessed as isoproterenol-induced [125I]cAMP accumulation after 15 mins by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 529.5 nM (pChEMBL 6.28000020980835)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 16625 nM (pChEMBL 4.78000020980835)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6759 nM (pChEMBL 5.170000076293945)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 high concentration of enzyme by standard fluorescence assay in presence of detergent
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in baculovirus system by fluorescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in baculovirus system by fluorescent assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 10263 nM (pChEMBL 4.989999771118164)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 33565 nM (pChEMBL 4.46999979019165)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6527 nM (pChEMBL 5.179999828338623)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 482.31, ALogP 1.29, HBA 6, HBD 3, PSA 132.88, QED 0.31
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: IMFAUYGMHFMKIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.93, ALogP 3.08, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): Cc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3Br)c2C)cc1
InChIKey: DUSBDLIMZIVHFN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.36, ALogP 5.44, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): N[C@@H](CSCc1ccc(I)cc1)C(=O)O
InChIKey: HTQDGUXVWLEMQW-VIFPVBQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.18, ALogP 1.94, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c1
InChIKey: PAUKBFWGLCVCOG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.9, ALogP 1.79, HBA 5, HBD 1, PSA 84.3, QED 0.83
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JPAMRJDRKAKLEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.99, ALogP 2.63, HBA 7, HBD 0, PSA 99.85, QED 0.55
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: DMIXGFLEYCRSLX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.51, ALogP 2.81, HBA 9, HBD 0, PSA 82.37, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1
InChIKey: VFXKMRSFOAHXAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 553.69, ALogP 4.72, HBA 6, HBD 2, PSA 103.23, QED 0.38
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4Br)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: FYFRCWYMVCMQLJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 12241.1 nM (pChEMBL 4.909999847412109)
Descriptors: MW 510.39, ALogP 6.56, HBA 5, HBD 1, PSA 60.13, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](ON=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MPLFVRVLIXNRPH-HMDCTGQHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 403.38, ALogP 0.48, HBA 11, HBD 0, PSA 136.02, QED 0.26
Compound (SMILES): CCn1cc(C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2ccc(C)nc21
InChIKey: GHJUHBGCOZZYJQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.86, ALogP 3.48, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: NNBJJKIKJRKVRN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 3.03, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WGBUYPUFZUPNQF-HNNXBMFYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.39, ALogP 4.36, HBA 1, HBD 3, PSA 51.81, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1
InChIKey: NFXBXKJZJDUZHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.48, ALogP 1.41, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)n[nH]1
InChIKey: HNCAVGOTFHWPBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 392.48, ALogP 1.71, HBA 6, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
InChIKey: DMOXAGZXJQNPCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.46, HBA 5, HBD 1, PSA 63.47, QED 0.61
Compound (SMILES): CSc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: FKRYSSMPQXPDGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.59, ALogP 3.84, HBA 7, HBD 1, PSA 81.81, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIKey: ZUNIDLKXEFBWHQ-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.56, ALogP 3.18, HBA 7, HBD 0, PSA 70.81, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)c1C
InChIKey: FUJLMZBNANQCKC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.92, ALogP 4.11, HBA 6, HBD 1, PSA 81.81, QED 0.52
Compound (SMILES): COC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2
InChIKey: IXJHLZLNQIGLFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 383.43, ALogP 3.77, HBA 6, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1cc2ccccc2o1
InChIKey: SUNPENJCMBTQQC-WEMUOSSPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.48, ALogP 2.96, HBA 9, HBD 0, PSA 117.4, QED 0.27
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: WDZUMGCNHURJPL-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 380.49, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(CSc3nc4cc(C)ccc4[nH]3)n2)cc1
InChIKey: SCLICPRKDWHSOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.42, ALogP 4.22, HBA 6, HBD 1, PSA 76.83, QED 0.54
Compound (SMILES): CCCn1c(C)nc2c(NC(C)CCCN(CC)CC)nc(C)nc21
InChIKey: WASLJKNGXOIRLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.52, ALogP 3.78, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CCc4ccccc4)c3)nc2s1
InChIKey: VQXPTUFAIKKKFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.56, ALogP 4.03, HBA 8, HBD 1, PSA 102.66, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1OC
InChIKey: RPZMCBLEFODYTB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.95, ALogP 4.55, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): CCCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O
InChIKey: TXFJLBPZGZREJI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.77, HBA 4, HBD 1, PSA 67.23, QED 0.81
Compound (SMILES): Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41