lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC
InChIKey: GXXQAIUJPRNMBM-HYARGMPZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 385.49, ALogP 3.68, HBA 6, HBD 1, PSA 72.81, QED 0.29
Compound (SMILES): CCOc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1
InChIKey: VHBRCVWXENXIIW-WSDLNYQXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.43, ALogP 3.36, HBA 6, HBD 2, PSA 94.17, QED 0.45
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCN3CCOCC3)=C(O)C2)cc1
InChIKey: YPQALWDGDMCAOA-KGENOOAVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.44, ALogP 2.36, HBA 6, HBD 1, PSA 71.36, QED 0.79
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FFXHXZYJONERMP-XAYXJRQQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.47, ALogP 2.34, HBA 9, HBD 0, PSA 120.21, QED 0.32
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccco1
InChIKey: ZYYXIXLCRBNEET-WSDLNYQXSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24020 nM (pChEMBL 4.619999885559082)
Descriptors: MW 382.35, ALogP 3.41, HBA 6, HBD 1, PSA 90.13, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccnc1
InChIKey: NFYDLSZURGNFKI-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.17, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1
InChIKey: ILALVSRXKAQMFV-YDZHTSKRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.55, ALogP 4.2, HBA 8, HBD 2, PSA 109.47, QED 0.43
Compound (SMILES): COc1ccc(N2Cc3ccc(C(=O)N/N=C\c4ccc(O)cc4O)cc3C2)cc1
InChIKey: FKBYRWMNHTYXSC-MSXFZWOLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.44, ALogP 3.39, HBA 6, HBD 3, PSA 94.39, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O/N=C/c2ccc([S+]([O-])c3ccc(Cl)cc3)nc2)cc1
InChIKey: QXXPQPYSXABNSV-YDZHTSKRSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.87, ALogP 4.1, HBA 6, HBD 0, PSA 83.84, QED 0.26
Compound (SMILES): CO/N=C/c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: VXHPIFLHXRBTOA-WUXMJOGZSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 5969 nM (pChEMBL 5.21999979019165)
Descriptors: MW 236.66, ALogP 1.9, HBA 5, HBD 0, PSA 52.3, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1c[nH]c2ccccc12
InChIKey: WRVPLVXSLPSSJP-UBKPWBPPSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4392.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccccc1
InChIKey: WTDSOXDVJNWKHG-ZPHPHTNESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 431.47, ALogP 1.73, HBA 7, HBD 1, PSA 89.76, QED 0.63
Compound (SMILES): N#Cc1ccccc1/N=C1\CCCN1Cc1ccccc1
InChIKey: MDJXKNLPTDVNJN-CZIZESTLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.36, ALogP 3.88, HBA 2, HBD 0, PSA 39.39, QED 0.85
Compound (SMILES): COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc(OC)c1OC
InChIKey: XOUXNRVZKVEARZ-LGJNPRDNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.46, ALogP 2.4, HBA 9, HBD 2, PSA 137.69, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: UEAHVJXFVAYRHT-CIAFOILYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.27, ALogP 4.05, HBA 5, HBD 0, PSA 61.98, QED 0.44
Compound (SMILES): O=C1C(/C=N/CCN2CCOCC2)=C(O)c2ccccc21
InChIKey: PHJKZVXWGTUNPK-GZTJUZNOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.33, ALogP 1.55, HBA 5, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C)oc2C)cc(OC)c1OC
InChIKey: VXUDWQQBBUACAE-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 2.69, HBA 6, HBD 1, PSA 82.29, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OC)c2)sc(C(C)=O)c1C
InChIKey: XDVQARBLRQNXLH-AWQFTUOYSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.46, ALogP 3.31, HBA 8, HBD 3, PSA 126.32, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: LVHBRQWIKFCAFB-BHGWPJFGSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.39, ALogP 2.8, HBA 8, HBD 1, PSA 108.34, QED 0.28
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: JPRNMWMGBZDCEI-UFWORHAWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.33, ALogP 2.27, HBA 6, HBD 1, PSA 85.3, QED 0.75
Compound (SMILES): Oc1[nH]ncc1/C=N/Cc1cccc(C(F)(F)F)c1
InChIKey: KMOAFMKDTIOQOH-OMCISZLKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.23, ALogP 2.75, HBA 3, HBD 2, PSA 61.27, QED 0.84
Compound (SMILES): CCN(CC)C(=O)C(=O)N/N=C/c1cccs1
InChIKey: KZMLKMMGCXDMIM-XYOKQWHBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.33, ALogP 1.07, HBA 4, HBD 1, PSA 61.77, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(C)s1
InChIKey: AXMQYGPILPWBAQ-XNTDXEJSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.43, ALogP 3.89, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: HFCFVTVAKTVXHZ-QGOAFFKASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): O=C(Cn1nnc2ccccc21)N/N=C/c1ccco1
InChIKey: APVOXUIEXIZHBZ-RIYZIHGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.26, ALogP 1.17, HBA 6, HBD 1, PSA 85.31, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FDFLHMFRGAUQNQ-ZMOGYAJESA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 464.43, ALogP 3.09, HBA 8, HBD 3, PSA 152.39, QED 0.25
Compound (SMILES): CC(/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)=C\c1ccccc1
InChIKey: LUTLZAWJOLEZFO-YAYDRZFQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.55, ALogP 4.35, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): COc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIKey: PUMQDPRFMVLRPU-IDUWFGFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.29, ALogP 1.8, HBA 8, HBD 2, PSA 132.52, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)NCC(=O)N/N=C\c1cccnc1
InChIKey: FRRRPZAYAGHFPX-DERKEVEESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.34, ALogP 1.36, HBA 4, HBD 2, PSA 83.45, QED 0.48
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MOYSAQTUDFLQGG-CIAFOILYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.36, ALogP 3.31, HBA 5, HBD 2, PSA 96.63, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: RQLCJHLQXXBYOD-YCPBAFNGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498.29, ALogP 3.56, HBA 8, HBD 1, PSA 108.34, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC2CCCO2)cc1
InChIKey: WMEVSMOTXCGVSV-BZZOAKBMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.83, HBA 6, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(CNc2ccccc2)o1
InChIKey: APJSLLZWXUEZSN-CVKSISIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.9, ALogP 4.8, HBA 6, HBD 2, PSA 84.45, QED 0.32
Compound (SMILES): COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIKey: JJXANODGAGQYSU-DHRITJCHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.57, ALogP 3.96, HBA 10, HBD 1, PSA 121.69, QED 0.36
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Cl
InChIKey: SHAIRFUKKPVBKE-UDWIEESQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.8, ALogP 3.81, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C(C)C)cc1
InChIKey: CVZAIBUDSGPUEU-PCLIKHOPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.55, ALogP 5.48, HBA 5, HBD 1, PSA 76.35, QED 0.41
Compound (SMILES): COc1cccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: SMJYYMFKZTWLFY-OVVQPSECSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 508.6, ALogP 3.04, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIKey: IBSREHMXUMOFBB-JFUDTMANSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1732.15
Compound (SMILES): C#Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: VVMDWPNNECNGTO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in presence of NADPH by fluorimetric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 226.28, ALogP 4.57, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)[C@H]2CC[C@H](N(CC(=O)NC3CCCCC3)C(=O)COC[C@@H]3O[C@H](OC)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])CC2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZIMJEHZHQNGXMI-DNDNKKDMSA-H
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity for human fibroblast growth factor 2 in surface plasmon resonance (SPR) assay
Measurement: Kd = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1341.38
Compound (SMILES): CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NCCO[C@H]2O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ONJAXANHJBYPQB-RFGLKFIBSA-G
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity for human fibroblast growth factor 2 in surface plasmon resonance (SPR) assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1165.05
Compound (SMILES): CC(C)(CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])CC(=O)NC1CCCCC1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OTYRYXKNRUIPLY-HAFOTCEPSA-F
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity for human fibroblast growth factor 2 in surface plasmon resonance (SPR) assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1489.5
Compound (SMILES): O=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OERCORZEMVQCEV-AYFYTEOLSA-F
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity for human fibroblast growth factor 2 in surface plasmon resonance (SPR) assay
Measurement: Kd = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1231.09
Compound (SMILES): CC#Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: UXRKWCWSGKXWRT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 240.31, ALogP 4.96, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): O=C1OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccccc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: SHBQSNYBINOTIL-OVWKAWMGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity evaluated in the HCV protease binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 720.59, ALogP 2.22, HBA 17, HBD 9, PSA 279.43, QED 0.11
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: ZOZZWZVOMAKBJD-KXDOSHFCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro binding affinity towards Plasmodium falciparum plasmepsin-2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 527.71, ALogP 3.95, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-RBOAHOGLSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory activity of compound was determined against Selectin P binding by ELISA assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1CCCS[C@@H](CCC(=O)O)C(=O)N[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O
InChIKey: RCBSARHVFZVTLU-PRDZVKGWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory activity of compound was determined against Selectin P binding by ELISA assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 873.29, ALogP 8.29, HBA 10, HBD 6, PSA 186.09, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCNC1CCNCC1.Cl.Cl
InChIKey: OLNVPVZZJMPVQU-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.57, ALogP 5.42, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(OC)c(O)c(C)c2s1.Cl.Cl
InChIKey: FAHRZRRFJWKWEL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.4, ALogP 3.35, HBA 6, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: IQRQURDGUIDOCS-UOZIDRHDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 660.6, ALogP 6.18, HBA 6, HBD 2, PSA 103.87, QED 0.2
Compound (SMILES): Cc1nc(CCCCNC(=O)C(N)Cc2ccc(O)cc2)c(O)nc1CCCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: WRJOCFXABUPJHJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 578.71, ALogP 1.92, HBA 9, HBD 7, PSA 196.71, QED 0.12
Compound (SMILES): Cl.Cl.c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: WDWFCIJAURUIPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.52, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(NCCOC)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: SBIWOKLKNSLKFP-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 664.59, ALogP 5.64, HBA 7, HBD 3, PSA 121.89, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NN1CCNCC1.Cl.Cl
InChIKey: REUHOKGZFJCYLI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.54, ALogP 4.01, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCN(C)CC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: YYOGHEATZBZFQR-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 689.64, ALogP 5.33, HBA 7, HBD 2, PSA 107.11, QED 0.22
Compound (SMILES): CCCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl
InChIKey: GNIDYXDFBGPZJJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.45, ALogP 4.43, HBA 5, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: RALOUEPKRVCVEA-MQUAOMDISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 674.63, ALogP 6.57, HBA 6, HBD 2, PSA 103.87, QED 0.18
Compound (SMILES): Cl.Cl.c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ININBCMMZWMIOQ-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl.Cl
InChIKey: CFPDTTNKYOTEHT-DYRRCFRPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.44, ALogP 3.22, HBA 7, HBD 2, PSA 78.43, QED 0.33
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: PDPOGRRGKZVQCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 667.68, ALogP 9.75, HBA 5, HBD 2, PSA 76.14, QED 0.14
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZJPNTWAXBVCQFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 647.26, ALogP 9.03, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KKEVKNVVRCUBNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 675.32, ALogP 9.81, HBA 5, HBD 2, PSA 76.14, QED 0.11
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12.Cl.Cl.Cl
InChIKey: ONWNIWNJAJIPOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: RINYEWFOOWQPKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.7, ALogP 7.3, HBA 5, HBD 3, PSA 70.07, QED 0.17
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: SJVHBKRLVATAHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510.73, ALogP 7.69, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(CC(C)C)c2C(=O)O)cc1.Cl.Cl
InChIKey: LVNKMGWFNTUZTR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.52, ALogP 5, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)(C)C)c2CN)cc1.Cl.Cl
InChIKey: UNEFSRHGMHGLAS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.47, ALogP 4.04, HBA 3, HBD 2, PSA 76.21, QED 0.86
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C(C)C)c2C(=O)O)cc1.Cl.Cl
InChIKey: DLBVJRNLCSQAQF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.49, ALogP 4.93, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1
InChIKey: AHIMCVBKRWKKMI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIKey: GSKYZLBVDVDULB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.66, ALogP 4.83, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-VJURXQOVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.Cl.Cl.Cl.Cl
InChIKey: BVDBGMCXMCRRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl.Cl
InChIKey: GLTOYHJCCONIPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.Cl.Cl.Cl.Cl
InChIKey: VLBTWFRVOWYSPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 578.54, ALogP 6.11, HBA 6, HBD 1, PSA 62.63, QED 0.24
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: DCKDJZMKJFQLQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.44, ALogP 4.88, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: PIGJUEVNUFCZRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.49, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.37
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccoc1
InChIKey: PNOGTBIBJBJOJW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: FHZYXSVRJRPRLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.06, ALogP 3.67, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC.Cl.Cl
InChIKey: PODZZNQVHOQILO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 521.66, ALogP 3.04, HBA 8, HBD 2, PSA 92.09, QED 0.45
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: XDYZTKVZFPFHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 190.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1.Cl.Cl
InChIKey: RZEPNQXMLMYOMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 523.68, ALogP 5.11, HBA 6, HBD 1, PSA 62.63, QED 0.31
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: YHGNNFYOPDSKLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 544.48, ALogP 4.51, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1.Cl.Cl
InChIKey: AJQXITCKVIMUJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.64, ALogP 4.38, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: BJGUUWDWWRFFOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 565.72, ALogP 5.18, HBA 7, HBD 1, PSA 71.86, QED 0.3
Compound (SMILES): CN1C2CCC1CC(n1ccc3cc(NC(=N)c4cccs4)ccc31)C2.Cl.Cl
InChIKey: QVLGDXQDFHBRDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.52, ALogP 4.94, HBA 4, HBD 2, PSA 44.05, QED 0.51
Compound (SMILES): CN1CCc2cc(SCCN)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: AIEPZCOPLOSUKA-QCUBGVIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.46, ALogP 2.9, HBA 5, HBD 3, PSA 69.72, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCNC23CC4CC(CC(C4)C2)C3)c1)c1cccs1
InChIKey: IAXPTXHWPXZJHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 432.64, ALogP 6.09, HBA 4, HBD 3, PSA 52.84, QED 0.24
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCN2CCCCC2)c1)c1cccs1
InChIKey: WWRWARWFJOJYAG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.51, ALogP 4.63, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCC1)c1cccs1
InChIKey: HCDFFVLCJPEVTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 368.51, ALogP 3.56, HBA 4, HBD 2, PSA 59.43, QED 0.63
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCCN1CCCC1)c1cccs1
InChIKey: RLTSRLVUZXDYTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.59
Compound (SMILES): CN(C)CCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FJBWPLMQIIERNC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2C1CCNCC1)c1cccs1
InChIKey: OXYNJBDJXJKGEY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2C1CCNC1)c1cccs1
InChIKey: SRDBGIHDNYGFTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccco4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: AWAWAICDMZDUEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 459.59, ALogP 5.4, HBA 6, HBD 2, PSA 79.31, QED 0.23
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)N[N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: MTUNYBUNSQIPHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 453.55, ALogP 3.5, HBA 7, HBD 3, PSA 121.34, QED 0.18
Compound (SMILES): CC(C)NCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NNSCXYJSOBKDHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.51, ALogP 3.94, HBA 4, HBD 3, PSA 51.15, QED 0.55
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C(=O)CN1CCCC1)c1cccs1
InChIKey: VVCPPABXTSCSTO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.48, ALogP 3.17, HBA 4, HBD 2, PSA 59.43, QED 0.65