lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: S1PR1
Measurement: EC50 = 9.999 nM (pChEMBL 8)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Selectivity interaction (MMPs panel (FRET assay)) EUB0000730a MMP2
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Selectivity interaction (MMPs panel (FRET assay)) EUB0000730a MMP3
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid scintillation counting
Measurement: Ki = 3959 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Selectivity interaction (MMPs panel (FRET assay)) EUB0000730a MMP7
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by liquid scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 2228 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Selectivity interaction (MMPs panel (FRET assay)) EUB0000730a MMP8
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Selectivity interaction (MMPs panel (FRET assay)) EUB0000730a MMP9
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Selectivity interaction (Enzyme panel (Invitrogen)) EUB0000730a PRKAA1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Selectivity interaction (Enzyme panel (Invitrogen)) EUB0000730a PRKACA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid scintillation counting
Measurement: Ki = 2249 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Bovine nasal cartilage (BNC) degradation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Matrix metalloproteinase-19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99542
Assay: Inhibition of MMP19 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human Serotonin transporter by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: MMP13 collagen degradation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Biochemical assay (FRET) with MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Biochemical assay (FRET) (MMP1)
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Biochemical assay (FRET) with MMP2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Matrix metalloproteinase-19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99542
Assay: Inhibition of MMP19 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Biochemical assay (FRET) with MMP3
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Biochemical assay (FRET) with MMP7
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Biochemical assay (FRET) with MMP8
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Biochemical assay (FRET) with MMP9
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Biochemical assay (FRET) with MMP10
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Biochemical assay (FRET) with MMP12
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Biochemical assay (FRET) with MMP14
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: GPCRScan assay: inhibition of D5
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 after 30 mins by fluorimetry in the presence of 1.25% human serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 30 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 after 30 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 after 30 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 after 30 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 after 30 mins by fluorimetry
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10 after 30 mins by fluorimetry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 after 30 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin as substrate after 45 mins by fluorimetry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of AMPA-activated MMP13-mediated degradation of FITC-labeled type2 collagen after 1.5 hrs by fluorimetry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13-mediated degradation of bovine nasal cartilage after 2 hrs by ELISA in the presence of 10% human serum
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Br)cc2o1
InChIKey: KVAWWXSLBDVXHJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.46, ALogP 2.54, HBA 2, HBD 1, PSA 46, QED 0.78
Compound (SMILES): Cc1cc(N2CCOc3ccccc32)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YESBUUODQDFJSH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  24500 nM (pChEMBL 4.611000061035156)
Descriptors: MW 276.34, ALogP 4.07, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3ccccc3)n2c1
InChIKey: FRYMPKJUEHKUQR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89176 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.41, ALogP 4.64, HBA 4, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@@](CO)(CC(=O)[O-])O2.[Na+]
InChIKey: ROHGYWMKINVDIW-YHUNHIDCSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.49, ALogP 1.95, HBA 5, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COCCCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1
InChIKey: BDVJQLAYWJZJDB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.49, ALogP 2.71, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OJXTTWDNJVYNNJ-FMIVXFBMSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 473.96, ALogP 3.95, HBA 4, HBD 0, PSA 60.93, QED 0.42
Compound (SMILES): COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1Br
InChIKey: BEGFOWRHVRKJPE-YDZHTSKRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 456.35, ALogP 3.77, HBA 8, HBD 2, PSA 87.56, QED 0.39
Compound (SMILES): CC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2ccc(F)c(Cl)c2)O3)c1
InChIKey: PIGBVSDYPFUCCY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7720 nM (pChEMBL 5.111999988555908)
Descriptors: MW 410.83, ALogP 4.69, HBA 4, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): C#CCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: PVTIKTKFFFMPBF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.5, ALogP 4.02, HBA 5, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C1CCC(C2CCc3cc(O)ccc3C2)C1
InChIKey: FHYIFXKLWBYONC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  70450 nM (pChEMBL 4.1519999504089355)
Descriptors: MW 230.31, ALogP 2.87, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(Cl)cc1
InChIKey: PTDGAWLCRMPGIX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  210 nM (pChEMBL 6.677999973297119)
Descriptors: MW 537.45, ALogP 5.26, HBA 5, HBD 1, PSA 78.41, QED 0.34
Compound (SMILES): Cc1nc2c(cc1N)nc(C)n2Cc1ccccc1
InChIKey: PPZZGWPNQTVYCV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 653.38 nM (pChEMBL 6.179999828338623)
Descriptors: MW 252.32, ALogP 2.68, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21
InChIKey: KIZBWUUJNJEYCM-JSERMVNZSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  22100 nM (pChEMBL 4.656000137329102)
Descriptors: MW 432.38, ALogP -1.16, HBA 10, HBD 6, PSA 173.98, QED 0.3
Compound (SMILES): O=C(OCc1nc(O)c2sccc2n1)c1ccc(Cl)s1
InChIKey: AAMDCVHRHOUZMA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12602.61 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.79, ALogP 3.47, HBA 7, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccccc2)c2ncccc2c1
InChIKey: VVUQMKHWBGKBNW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: XYMDCZBDMAATTA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.94, ALogP 2.32, HBA 6, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): N#Cc1cc(Oc2ccc(Cl)cc2)c(N2CCOCC2)cc1C#N
InChIKey: XWGOFQFDYYQRKC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4350 nM (pChEMBL 5.361999988555908)
Descriptors: MW 339.78, ALogP 3.71, HBA 5, HBD 0, PSA 69.28, QED 0.85
Compound (SMILES): Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c(C)cc(=O)oc2c1
InChIKey: FXEKRKUZKLMXEX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.39, ALogP 1.51, HBA 5, HBD 1, PSA 102.84, QED 0.83
Compound (SMILES): CC1C(c2ccccc2)OCCN1C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: SBSLEILIJQINBR-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  4480 nM (pChEMBL 5.348999977111816)
Descriptors: MW 459.64, ALogP 4.02, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: AQPUOWMWVSBUSI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 330.84, ALogP 2.02, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1F
InChIKey: ASLMGZZMDGPKBC-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3180 nM (pChEMBL 5.498000144958496)
Descriptors: MW 474.6, ALogP 3.02, HBA 7, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: SBJAPBIHNGFHHM-LFIBNONCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 411.46, ALogP 5.1, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: YKLCEMQDLDGTBM-MZJWZYIUSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 412.88, ALogP 5.73, HBA 2, HBD 3, PSA 73.04, QED 0.26
Compound (SMILES): COc1c2c(c3c(c1OC)c(=O)c1ccccc1n3C)OCO2
InChIKey: PEWWLIQAXYMMAN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 313.31, ALogP 2.44, HBA 6, HBD 0, PSA 58.92, QED 0.68
Compound (SMILES): CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: KWQUSCJFUSEKAC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69487 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 385.36, ALogP 5.36, HBA 3, HBD 1, PSA 33.12, QED 0.62
Compound (SMILES): CCc1nc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3OC)cn2c1N(C)Cc1nccs1
InChIKey: VJWIXMHAXKDHRC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69499 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 497.62, ALogP 5.92, HBA 7, HBD 1, PSA 71.76, QED 0.29
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F
InChIKey: MKPUKJMUGJQSHO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.39, ALogP 3.22, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCOCC2)cc1
InChIKey: BCPQCLLMYITYLC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 341.41, ALogP 1.99, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1
InChIKey: CFPVTWLZSXKODX-IZZNHLLZSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4437 nM (pChEMBL 5.353000164031982)
Descriptors: MW 507.6, ALogP 3.89, HBA 9, HBD 2, PSA 101.22, QED 0.33
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1ccccc1
InChIKey: FXBIODNHQAPBPP-ZHACJKMWSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57