lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: IVHBCEGFJBCWII-KOSHJBKYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.49, ALogP 3.49, HBA 6, HBD 2, PSA 98, QED 0.58
Compound (SMILES): Brc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: YFXYTVMGSISNLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.34, ALogP 4.51, HBA 6, HBD 1, PSA 55.21, QED 0.5
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCCc3ccc(C)o3)CCC2=O)c1
InChIKey: PIAZPTKABJFUJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.45, ALogP 2.69, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): CCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1
InChIKey: SDOLKJSWQVQIIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.79, ALogP 3.45, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): COCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N
InChIKey: LIVXWHYNVBLMFA-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 333.46, ALogP 2.76, HBA 5, HBD 0, PSA 66.22, QED 0.78
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)cc1OC
InChIKey: WLBYZVDKJNWZPP-QMMMGPOBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 1.39, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: KXTXHBAZVYAHIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 2.42, HBA 6, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): C/C=C/c1ccc(OCC(O)CNCCc2ccc(OC)cc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: RUQWCRSRDKCWDM-FXRZFVDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.48, ALogP 3.31, HBA 5, HBD 2, PSA 59.95, QED 0.59
Compound (SMILES): O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIKey: ILVKQWNIKHIELN-REZTVBANSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.72, ALogP 3.9, HBA 8, HBD 0, PSA 118.54, QED 0.25
Compound (SMILES): CC(C)CC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CCN1C(=O)c1ccccc1
InChIKey: WFCXMVMEKAHDJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 448.46, ALogP 4.96, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1
InChIKey: LKXRCCNLXMBJTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.55, ALogP 4.3, HBA 6, HBD 1, PSA 106.8, QED 0.72
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1
InChIKey: ARRAGNPCJWWAAH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.57, ALogP 4.41, HBA 6, HBD 0, PSA 55.95, QED 0.4
Compound (SMILES): N#CC(C(N)=O)=C1CCCCC1
InChIKey: HPLVMKGWFQBJOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 164.21, ALogP 1.26, HBA 2, HBD 1, PSA 66.88, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: SPJSKAAMTRHOJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): COc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XAXRJSVSHCLQLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.44, ALogP 2.44, HBA 6, HBD 0, PSA 51.24, QED 0.84
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccnc1)C(=O)c1csnn1
InChIKey: BYZFITDISXRFAJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.57, ALogP 3.93, HBA 6, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): CC(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: XNWPAGGFQVQFSC-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): [NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIKey: WEVJDFCVPBPCIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as conversion of 4-nitrophenyl acetate to 4-nitrophnolate after 5 mins
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.13, ALogP 2.97, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIKey: NXJUHCGSLXWNDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 429.97, ALogP 5.23, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(C1CCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: NSTSWSVXSSYQCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.35, ALogP 5.03, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(C1CCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YJWNGKRHJQYLRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 417.38, ALogP 5.42, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZUPVKGBBKNFLPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.41, ALogP 5.81, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(S(=O)(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZWHOWWBFOOQKIZ-FGCOXFRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 543.69, ALogP 3.82, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NQVDODXSZAFJOR-IEZKXTBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.66, ALogP 4.2, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Oc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MNZLVLMARXZBRY-FGCOXFRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.63, ALogP 4.63, HBA 6, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: VNMYCPDLSFADGH-GAKCOCLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 814.02, ALogP 4.73, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: SQCCLROLILAOBD-MLLWAOEYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 850, ALogP 5.01, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: YSJJYNYCVZLWDI-UEYNGWECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 835.97, ALogP 4.87, HBA 8, HBD 5, PSA 183.24, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: YSJJYNYCVZLWDI-DEMBXUMDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 835.97, ALogP 4.87, HBA 8, HBD 5, PSA 183.24, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](COCc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: FWIQAIRGJDJIAV-JLYHLUBJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 822.03, ALogP 4.6, HBA 9, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: GVKYDQWBJNYKLF-RFJJDEQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 759.87, ALogP 2.88, HBA 8, HBD 5, PSA 183.24, QED 0.13
Compound (SMILES): C[C@H](C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1
InChIKey: RXOLOZUDTSFNAU-RSOAUGTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.81, ALogP 3.83, HBA 7, HBD 4, PSA 154.14, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(F)cc1
InChIKey: PDGSBHJMRKZCMC-VVMBBGICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 867.99, ALogP 5.15, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KYROHQXGJFYIGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 483.48, ALogP 6.44, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: BHUFAMDEGOUAKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.4, ALogP 5.31, HBA 2, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YUNYXRWJEBHDLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.37, ALogP 4.15, HBA 3, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: KBCABXWNLQBGLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.38, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O
InChIKey: LGZXDAOKXJNCFK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 0.54, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
InChIKey: NRYNTARIOIRWAB-JPDRSCFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 338.49, ALogP 2.25, HBA 4, HBD 4, PSA 80.92, QED 0.6
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
InChIKey: NCAZLDCEJHFJDT-KHKZNYETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 11418 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.49, ALogP 3.28, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Nc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CRTKFXJEGYAXKF-FGCOXFRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 522.65, ALogP 4.66, HBA 5, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZIHOEAVXLDEWSR-IEZKXTBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 557.71, ALogP 3.96, HBA 6, HBD 2, PSA 121.88, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)NCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: PDBXYHKGYFCEMO-IEZKXTBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 536.67, ALogP 4.34, HBA 5, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: CAEIKDBFHUUTFJ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: NBISLTAKNJACAY-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=C(NN1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: BZQDATRLDWHLND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 447.41, ALogP 4.81, HBA 3, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: UGNOTGWYFPEUMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.49, ALogP 5.91, HBA 2, HBD 1, PSA 18.51, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2cccc(Cl)c2)c2ccc(Cl)cc2Cl)CC1
InChIKey: IUMLKAWPFRUDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIKey: DRTWRJGYTAOGGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 425.46, ALogP 3.86, HBA 6, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(I)cc3)nn2)c1)NO
InChIKey: OEDQYVKPPIYBLX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 533.37, ALogP 4.32, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO
InChIKey: KQEPMGXFJLJMIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 475.47, ALogP 4.74, HBA 6, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIKey: ACWVMUDVYDJKIZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 288.26, ALogP -0.08, HBA 7, HBD 1, PSA 98.6, QED 0.68
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(O)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: PFGKFZQFLIXTRK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.33, ALogP 0.65, HBA 8, HBD 2, PSA 118.83, QED 0.51
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(Br)cc3Cl)c3ccccc3n2c(=O)c1=O
InChIKey: DDPNZYVGANMXOD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 14340 nM (pChEMBL 4.840000152587891)
Descriptors: MW 463.68, ALogP 2.36, HBA 7, HBD 1, PSA 98.6, QED 0.47
Compound (SMILES): Nc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1
InChIKey: AXCUBEWIUVOPBX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 32420 nM (pChEMBL 4.489999771118164)
Descriptors: MW 365.35, ALogP 0.53, HBA 8, HBD 2, PSA 124.62, QED 0.4
Compound (SMILES): CN(C)c1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1
InChIKey: IESARKBXKZMSEB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 38420 nM (pChEMBL 4.420000076293945)
Descriptors: MW 393.4, ALogP 1.01, HBA 8, HBD 1, PSA 101.84, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)CCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: LKCFEUIPIOLFGA-DURWQBQJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.71, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)NCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: LUIUYJAXKRGRRX-ZSQFBXSQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 550.7, ALogP 4.38, HBA 5, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc3ccccc3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: IHQXGIQGJKXQOP-KKVCJECGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 557.69, ALogP 5.42, HBA 5, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(O)cc1
InChIKey: YYBUWPWCJWFASO-VGOFMYFVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of ''N-terminal GST-tagged human B-Raf assessed as luminescence activity after 2 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.35, ALogP 3.4, HBA 5, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): Clc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: JBYSHMJPLMNRKF-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 319.24, ALogP 4.66, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Clc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: BQOFUHKUXADYRQ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 319.24, ALogP 4.66, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1cccc(Br)c1
InChIKey: AZUKJENWDLWCOX-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 363.69, ALogP 4.77, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: GARDWGOCKJCKJY-JGGQBBKZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: PIJBUFHMIMFCEN-JGGQBBKZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): Nc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: GGWGPLLUTLHANR-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 299.81, ALogP 3.59, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NN3CCCCC3)CC2)cc1
InChIKey: SYVLQVMWFLSCFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.44, ALogP 5.12, HBA 3, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: FGRPTQBNAUZPGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.45, ALogP 5.75, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: VZQAFGHBPVDJEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.52, ALogP 7.54, HBA 3, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(F)cc(F)c3)nn2)c1)NO
InChIKey: NURIFHRHUHZHLY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.45, ALogP 4, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)NO
InChIKey: MYIMBLLPXYHLHY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 437.5, ALogP 3.48, HBA 7, HBD 4, PSA 129.37, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIKey: DAFYMIICLGKZQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 467.53, ALogP 2.7, HBA 8, HBD 5, PSA 149.6, QED 0.16
Compound (SMILES): COc1cc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)nn2)ccc1F
InChIKey: MAMVMWHNRXWFPT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.49, ALogP 3.87, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FPWJYPHBDVQSKR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.42, ALogP 4.08, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O
InChIKey: JGHTWRZCNLXYPF-UHFFFAOYSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human Neu2 assessed as MuNANA substrate hydrolysis in presence of 0.1% Triton X-100 by discontinuous fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.67, ALogP 1.93, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C[C@@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BVDKZHGWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): C[C@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BGQFSCJGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(Br)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: GKXKWBCARCSQKS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.23, ALogP 1.71, HBA 7, HBD 1, PSA 98.6, QED 0.5
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(C(Cl)(Cl)Cl)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: CBPBLJRUDFCSAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.7, ALogP 2.77, HBA 7, HBD 1, PSA 98.6, QED 0.37
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(Cl)cc3F)c3ccccc3n2c(=O)c1=O
InChIKey: ATFJBXCPTTWSTG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 36460 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.77, ALogP 1.74, HBA 7, HBD 1, PSA 98.6, QED 0.52
Compound (SMILES): O=C(O)Cn1nc2n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3n2c(=O)c1=O
InChIKey: MVPWSQUFLOQYRA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 22840 nM (pChEMBL 4.639999866485596)
Descriptors: MW 440.33, ALogP 0.76, HBA 11, HBD 1, PSA 184.88, QED 0.26
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(F)cc3F)c3ccccc3n2c(=O)c1=O
InChIKey: AQSBDEAJGKPTRG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 386.31, ALogP 1.22, HBA 7, HBD 1, PSA 98.6, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CVRZDNXEXZEJDO-UGIARPQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 546.67, ALogP 4.75, HBA 5, HBD 3, PSA 120.6, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YQVSOULIGXEKCS-NRSKXHDUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 583.73, ALogP 5.94, HBA 5, HBD 2, PSA 104.81, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Oc2ccc3ccccc3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: BDZQPJJLIYKDCM-KKVCJECGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 573.69, ALogP 5.78, HBA 6, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Oc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WTJGJBAAIPTVIH-NRSKXHDUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 599.73, ALogP 6.29, HBA 6, HBD 2, PSA 114.04, QED 0.25
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)OCc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KSAHMHCBXDASBU-SDDUWZMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.76, ALogP 6.43, HBA 6, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CEZBWJXPHJBRKI-SLYNCCJLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.58, ALogP 3.26, HBA 7, HBD 2, PSA 130.84, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2cccnc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: IFEFCVOBKVHMAU-WTIAFYNJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.62, ALogP 3.66, HBA 6, HBD 2, PSA 117.7, QED 0.47
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO assessed as product formation by cell-free assay relative to control
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Nc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: SFKZKENSOFNBAT-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 299.81, ALogP 3.59, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-YSVLISHTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: GCGYJAUNGQIOOV-YSVLISHTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CN(C)c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: FTFGQJKAWBRVCG-YXJHDRRASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]iodo-MLA from alpha7 nAChR in rat cerebral cortex after 2 hrs by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.86, ALogP 4.08, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: KTCTVGKANNGXFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.42, ALogP 6.76, HBA 2, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: AVYPGVSZDDYIPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 464.41, ALogP 5.88, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO
InChIKey: XPQULOSXGAVNNQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): Nc1ccc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)nn2)cc1
InChIKey: ZRAKMWBAXYBNOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 422.49, ALogP 3.3, HBA 7, HBD 4, PSA 135.16, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIKey: NEKUMOHJPUSVPP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIKey: SGTCWQOXXQUYHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.52, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(CC(=O)Oc4ccccc4)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: LFEHEUXOAVAOQW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Albino rat eye lens ALR2 assessed as NADPH oxidation by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.47, ALogP 2.09, HBA 9, HBD 1, PSA 124.9, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC1(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: HFGCBRLGPHIVGG-ZWKOTPCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.54, ALogP 3.77, HBA 6, HBD 3, PSA 133.49, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: YZCBFQDXCIWDOS-BQYBEJQRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H9N2 neuraminidase
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 324.33, ALogP 3.06, HBA 5, HBD 3, PSA 94.83, QED 0.43
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)[C@@H](C)O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: KXSGCAPYMUMVSH-VFYPFKDGSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00772
Assay: Inhibition of pig pancreatic elastase preincubated for 15 mins by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 963.1, ALogP -0.44, HBA 13, HBD 9, PSA 302.21, QED 0.09