lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: VLVDOLXNKMIANU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: IGCDDPNPYAFVCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 926.35 nM (pChEMBL 6.03000020980835)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: PMYRDJAEGIUHCC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIKey: IBVNBVQKMBGFOA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.3, ALogP 1.83, HBA 8, HBD 1, PSA 105.4, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N
InChIKey: BGOHEHPDIIPCBT-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 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
InChIKey: ZYURNHOEBWWJHI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: GAAHSFKFIMENOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A T217E mutant expressed in Escherichia coli BL21-DE3
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 602.07, ALogP 5.24, HBA 7, HBD 3, PSA 119.56, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: AKSIZPIFQAYJGF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A T217E mutant expressed in Escherichia coli BL21-DE3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 588.09, ALogP 5.72, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: CLOQRRBPZHLSQE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: KEJJLAINBBOGHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 360.37, ALogP 3.53, HBA 4, HBD 1, PSA 61.07, QED 0.78
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cnccn3)=N2)cc1
InChIKey: MGAGGIYVXPYGLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells assessed as inhibition of neuropeptide-induced increase in intracellular calcium level
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 336.35, ALogP 3.05, HBA 4, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FPIADEBJTXXJKB-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 374.39, ALogP 3.91, HBA 4, HBD 1, PSA 61.07, QED 0.76
Compound (SMILES): O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: ADRNPUSZBRQDBG-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 F78L mutant expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.5, ALogP 2.74, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIKey: ZUOJFKLDYLRBKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 4.14, HBA 4, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
InChIKey: OUSQUGVMFWNDNT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): Cc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1F
InChIKey: PDFSIEQIRAVVQK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.5, ALogP 3.41, HBA 4, HBD 3, PSA 102.2, QED 0.3
Compound (SMILES): Cc1ncccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(F)cc1)C(C)(C)C
InChIKey: STCHVWBFGFCQKG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.47, ALogP 3.1, HBA 4, HBD 3, PSA 102.2, QED 0.31
Compound (SMILES): COc1ccc(CCCC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIKey: TUVRBDROWOZYTA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.56, ALogP 3.75, HBA 5, HBD 3, PSA 111.43, QED 0.25
Compound (SMILES): Cc1ncccc1N/C(=N\C#N)NC(NC(=O)CCCCc1ccccc1)C(C)(C)C
InChIKey: XGRCVEJUDOLNQP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.56, ALogP 4.13, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIKey: JARMYDUXNQNRAF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 13950.81 nM (pChEMBL 4.860000133514404)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c1
InChIKey: UMBIWSCCNFMPBR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: UDCJGRQIVMXPHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccc(C)c1
InChIKey: SSTIKFWFIXMNBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2Cl)c(OC)c1
InChIKey: NMEJQUCNDCJMAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SUOAUECDCKFNFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: MOVLGZOUINJGGA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.4, ALogP 3.7, HBA 6, HBD 4, PSA 99.17, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(F)c(Nc3ccc(OC)cc3)n2)cc1
InChIKey: DKMPKZLVZFPNDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 340.36, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: IOBVCHJTLVPPBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): Oc1ccc(Nc2ncc(F)c(Nc3ccc(O)cc3)n2)cc1
InChIKey: VRCCTIYIKPFOBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VOWWYDCFAISREI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.36, ALogP 4.45, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: OEMCDHMYVREMSY-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.42, ALogP 4.3, HBA 4, HBD 1, PSA 61.07, QED 0.72
Compound (SMILES): CCC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZYAQGVAAYQRPEP-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.45, ALogP 4.69, HBA 4, HBD 1, PSA 61.07, QED 0.67
Compound (SMILES): N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)[C@H](CO)N2)c1
InChIKey: MEYYAEMUCGROAL-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.39, ALogP 2.89, HBA 5, HBD 2, PSA 81.3, QED 0.72
Compound (SMILES): C[C@@H]1NC(c2cnccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1.Cl
InChIKey: HWPMMQRSLRFOIS-ZOWNYOTGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 3.44, HBA 4, HBD 1, PSA 50.17, QED 0.79
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: ZBGKXIUDBXMCLF-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2ccccc21
InChIKey: RINBNPPEMJIWTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.5, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1
InChIKey: QCWKLZHMHUIADI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in HEK293 cells assessed as NO production in by transient transfection assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.89, ALogP 4.88, HBA 4, HBD 0, PSA 60.14, QED 0.34
Compound (SMILES): CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: DGUGLZYULGVSIZ-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 308.38, ALogP 4.63, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: DDFOXXYEMGDDKE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.96, ALogP 4.46, HBA 4, HBD 3, PSA 102.2, QED 0.23
Compound (SMILES): CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1
InChIKey: HFCMVXMNUZWGLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.61, ALogP 4.53, HBA 5, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1ccc2c(c1)OCCO2)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: LXTUNZBLGXJNBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 3, PSA 120.66, QED 0.22
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1cccc2ccccc12)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: ABKUWZIGQAJFMF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.57, ALogP 4.96, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: MDQCNVBCJVMATA-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CRFKBHQGYXHOEV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc(N(C)C)cc1
InChIKey: ZQMPNVTWOMDQPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2Cl)c1
InChIKey: FHUOFAYJBLCGPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
InChIKey: RVNSQVIUFZVNAU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 360.44, ALogP 4.55, HBA 3, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: ZBGKXIUDBXMCLF-YEJXKQKISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)nc1)c1ccc(F)nc1
InChIKey: KLGIIFLXERSHOH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 2.7, HBA 6, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)cc3)N=C(c3cc(C#N)ccn3)N[C@H]2C)cn1.Cl
InChIKey: CNFBQVVFEVRUMX-BADXIMCJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.42, ALogP 3.18, HBA 6, HBD 1, PSA 83.19, QED 0.74
Compound (SMILES): C[C@@H]1NC(c2cccc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: QQTGFLGQBAVTTH-FPTDNZKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.39, ALogP 3.91, HBA 4, HBD 1, PSA 61.07, QED 0.71
Compound (SMILES): CCN(CC)CCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: KHFAFXFRTUHQNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): CCN(CC)CCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: QHSXELZOXIQJEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 4.28, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CCN(CC)CCCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: YCWGZWYJTIJTHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.48, ALogP 4.67, HBA 3, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): CCN(CC)CCCCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: YHXSELHUXJAOLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.51, ALogP 5.06, HBA 3, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: HBCGDPSRYUIERE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.9, ALogP 4.79, HBA 4, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(Cl)cccc12)c1cccc(Cl)c1
InChIKey: DJDKFUHQIIZHKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.34, ALogP 5.45, HBA 4, HBD 1, PSA 66.06, QED 0.46
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cc(F)ccc12)c1cccc(Cl)c1
InChIKey: MLZCEHOJLAYYFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccc(F)cc12)c1cccc(Cl)c1
InChIKey: WIDVBLJJOFUUEW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cccc(F)c12)c1cccc(Cl)c1
InChIKey: FOWRSPIBFOFRGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: RESSHTKZHPRDTR-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: KNYRXFMLHDQTLC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB03
Assay: Inhibition of human ELOVL3 expressed in african green monkey COS7 cells assessed as stearoyl-CoA elongation
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): O=C(O)c1cc(Br)cc(Br)c1O
InChIKey: BFBZHSOXKROMBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.91, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1ccc(C#N)cc1)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: YCAHRGNMNYUVIN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.52, ALogP 3.68, HBA 5, HBD 3, PSA 125.99, QED 0.24
Compound (SMILES): CC(C)(C)C(NC(=O)CCCc1cccnc1)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: BHODILOWFZGFNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.56, ALogP 3.98, HBA 5, HBD 3, PSA 115.09, QED 0.22
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC
InChIKey: ORBQRCOUYGUISE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 495.37, ALogP 2.82, HBA 7, HBD 3, PSA 129.89, QED 0.16
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)c1
InChIKey: WMOGCVKVEBMEHK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.34, ALogP 2.9, HBA 7, HBD 3, PSA 129.89, QED 0.17
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(C#N)c2)c1
InChIKey: GZUSBIRJZACWOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1Cl
InChIKey: HGNUYGVZNJEOIO-UHFFFAOYSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIKey: INXBGWGHPYAQQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SXAORSNYORNUEB-UHFFFAOYSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccc(NS(C)(=O)=O)c1
InChIKey: LTBKIRLSXQRIGY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: OFZNZDGRLHCOSN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.36, ALogP 4.06, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccc(Br)cc2)c1Cc1c(O)ccc2ccccc12
InChIKey: HWHNRRGQEQLDQM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 439.33, ALogP 5.31, HBA 3, HBD 3, PSA 68.88, QED 0.38
Compound (SMILES): C[C@@H]1NC(c2cccc(S(C)(=O)=O)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: HBSAUESUTTXZJO-FPTDNZKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.45, HBA 5, HBD 1, PSA 71.42, QED 0.65
Compound (SMILES): C[C@@H]1NC(c2cncc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: KTRXORQMYVYJBJ-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2cccc(C#N)n2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: NLCPRZAGRMCLTB-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2ccnc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: QAVVXTWZLRCUOV-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2nccc(C#N)n2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: GDRBAUSWIPELRB-YUNKPMOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 2.7, HBA 6, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: GDVPRLPOKFPOSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.88, ALogP 5.07, HBA 4, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1
InChIKey: KWVRZYCMJDHZQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.88, ALogP 4.3, HBA 3, HBD 2, PSA 65.2, QED 0.63
Compound (SMILES): Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: VDKGHNONPLKNFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.83, ALogP 4.04, HBA 4, HBD 1, PSA 70.99, QED 0.53
Compound (SMILES): Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: NJXWRFNTEGQAOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.84, ALogP 4.91, HBA 4, HBD 1, PSA 79.2, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(F)cc1O
InChIKey: WWZICQJZYZLTKB-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 276.69, ALogP 4.08, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COc1ccc(-n2[nH]c(C)c(C3(C(F)(F)F)C(=O)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)c2=O)cc1
InChIKey: HRALEUPTUFQWEC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB03
Assay: Inhibition of human ELOVL3 expressed in african green monkey COS7 cells assessed as stearoyl-CoA elongation
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): O=C(O)c1cc(Cl)cc(Cl)c1O
InChIKey: CNJGWCQEGROXEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Inhibition of pig ALR1
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 207.01, ALogP 2.4, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]ncc2c1
InChIKey: BIGMDHWABCUPQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.41, ALogP 4.11, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): COc1ccc(CC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC
InChIKey: SXJUNHQOMZNRNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.84, ALogP 4.35, HBA 4, HBD 3, PSA 71.62, QED 0.3
Compound (SMILES): COc1ccc(N/C(=N\C#N)NC(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)c(OC)n1
InChIKey: VCIHCHCVZXYFHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.76, ALogP 3.54, HBA 6, HBD 3, PSA 120.66, QED 0.18
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(Cl)Cl)c1
InChIKey: WTLNXFXRWWFDOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.34, ALogP 3.2, HBA 6, HBD 3, PSA 120.66, QED 0.19
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2OC)c(OC)c1
InChIKey: HGRFORDIPQUPFN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIKey: QSTPWPYJTNLBLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(C#N)c2)c(OC)c1
InChIKey: ZZEABKJZGWFGAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 3.64, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c(OC)c1
InChIKey: BWURKXKNKUNIAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.38, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2CN(C)C)c(OC)c1
InChIKey: JHQFBDRCTRMFMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.48, ALogP 3.83, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIKey: UAVJUXXEJQFNHX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 492.76, ALogP 5.99, HBA 4, HBD 0, PSA 9.49, QED 0.2
Compound (SMILES): COc1ccnc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)c1
InChIKey: WLYGSDPNZQUPGJ-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.4, ALogP 3.45, HBA 5, HBD 1, PSA 59.4, QED 0.7
Compound (SMILES): C[C@@H]1NC(c2cc(Cl)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1.Cl
InChIKey: WPYUPZIYBIVRNB-JFZHLQQUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.82, ALogP 4.09, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): C[C@@H]1NC(c2cc(C(N)=O)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: VMXBWFMRIFZHPT-QKVFXAPYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 2.54, HBA 5, HBD 2, PSA 93.26, QED 0.67
Compound (SMILES): C[C@@H]1NC(c2cnccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: JGGPTYWFHCPTGA-BUXKBTBVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 2.83, HBA 5, HBD 1, PSA 63.06, QED 0.74
Compound (SMILES): C[C@@H]1NC(c2cccc(=O)[nH]2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: CBSPCOZAOKRXRY-YUNKPMOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 2.73, HBA 4, HBD 2, PSA 70.14, QED 0.7