lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: RZKVLXAWDLIXCE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  9740 nM (pChEMBL 5.011000156402588)
Descriptors: MW 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: NKHRPDQEZKXVJK-KEBDBYFISA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): ON(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: BQDISBCTBKSOLU-LICLKQGHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 282.3, ALogP 3.2, HBA 5, HBD 4, PSA 83.88, QED 0.44
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O
InChIKey: UIHDCUCMRNIWKT-NVNXTCNLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 381.82, ALogP 4.87, HBA 6, HBD 1, PSA 92.17, QED 0.63
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: IIVFHJKCTKBYNB-RMKNXTFCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 334.27, ALogP 5.06, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: WUJUMXFZYYLJKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)sc2c1
InChIKey: ZAARCVRRBFCRLA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 416.4, ALogP 3.85, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)no1
InChIKey: TUTZBQOOHFWXOI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 407.84, ALogP 2.76, HBA 7, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: ZIAXDCVNBNPGNX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 328.8, ALogP 5.13, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LDFAJFPHFKEJOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using [histone H3 1 to 25 residues] and SAM substrate by scintillation proximity assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HLEMIPSDPIIRIK-YVJLIMIGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 4102 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: RMHSVTCXLRMIRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: SHOOVLQEMDODGY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: NKHRPDQEZKXVJK-KEBDBYFISA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LDFAJFPHFKEJOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human NSD2-SET using histone H3.1 as substrate incubated for 1 hr by Western blot analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  3410 nM (pChEMBL 5.4670000076293945)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: SHOOVLQEMDODGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: NKHRPDQEZKXVJK-KEBDBYFISA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LDFAJFPHFKEJOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of human NSD3-SET using histone H3.1 as substrate incubated for 1 hr by Western blot analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4166 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): CCCCCCC[C@](O)(C(N)=O)c1cccc(Cl)c1
InChIKey: YAKWOONSXDDYMF-OAHLLOKOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human voltage-gated sodium channel 1.5 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 283.8, ALogP 3.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CCCCCCC[C@@](O)(C(N)=O)c1cccc(Cl)c1
InChIKey: YAKWOONSXDDYMF-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human voltage-gated sodium channel 1.5 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 283.8, ALogP 3.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](NS(C)(=O)=O)CO[C@@H]3C2)cc1
InChIKey: LHTBNLUGAFORLV-YZGPKJBYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 653.82, ALogP 2.14, HBA 9, HBD 3, PSA 160.57, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@@H](NS(C)(=O)=O)CO[C@@H]3C2)cc1
InChIKey: LHTBNLUGAFORLV-ZZUVZADJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 653.82, ALogP 2.14, HBA 9, HBD 3, PSA 160.57, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)N(C)C)CO[C@@H]3C2)cc1
InChIKey: NQZJATIOPQGWMJ-MKFVVNLRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 647.79, ALogP 3.28, HBA 9, HBD 2, PSA 143.94, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: WYSLOKHVFKLWOU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as NCoR recruitment by FRET assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.9, ALogP 4.65, HBA 6, HBD 0, PSA 72.68, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: MMJJNHOIVCGAAP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.95, ALogP 4.79, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: PPUYOYQTTWJTIU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 479.05, ALogP 5.53, HBA 5, HBD 1, PSA 78.72, QED 0.26
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
InChIKey: BPWATVWOHQZVRP-NSHDSACASA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YRDBYJNFZJBXNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 534.7, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.24
Compound (SMILES): CC(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: BJQAKTZCQPXMQT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 293.45, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCC(=O)O)C(=O)C(O)=C2C(C)C
InChIKey: GVFGFAZBZIUXBQ-QJUDHZBZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 632.67, ALogP 4.43, HBA 10, HBD 8, PSA 213.72, QED 0.18
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C2C(C)C
InChIKey: TYDUNJSZYPEPIB-MFYXSQMNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 716.83, ALogP 6.77, HBA 10, HBD 8, PSA 213.72, QED 0.07
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccccc2)c(N)nc1N
InChIKey: TVRPKYLCKXYMIX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.28, ALogP -0.07, HBA 6, HBD 5, PSA 156.79, QED 0.38
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3)ccc21
InChIKey: JJNOYMXHHIWGFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.51, ALogP 4.43, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: CECMKPFRICKMHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: SIRT1 inhibition assay.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.57, ALogP 4.62, HBA 4, HBD 3, PSA 90.54, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N
InChIKey: RHVCJTPYUUXRIY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.67, ALogP -1.17, HBA 7, HBD 6, PSA 180.1, QED 0.3
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
InChIKey: OLFDULIIJWCYCK-NSHDSACASA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of N-terminal full length recombinant human PAD4 expressed in Escherichia coli Rosetta cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 294.33, ALogP 0.59, HBA 3, HBD 4, PSA 108.07, QED 0.32
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1
InChIKey: YZLCDNYSBSWVBY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Antagonist activity at mouse TAAR5 expressed in HEK293 cells assessed as inhibition of agonist induced cAMP release preincubated for 5 mins followed by addition of agonist by BRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.52, ALogP 4.79, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIKey: UZNNTHWEMCFBAY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: DKZVZJLNJPUMKG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Antagonist activity at mouse TAAR5 expressed in HEK293 cells assessed as inhibition of agonist induced cAMP release preincubated for 5 mins followed by addition of agonist by BRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.58, ALogP 4.94, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): CN(C)CCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: YEZNTUDVYCFLNA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: SIRT1 inhibition assay.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.67, ALogP 5.17, HBA 4, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): CN(C)CCOCCOCCOCCOCCOCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: KFTOQOIDRDWNAO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: SIRT1 inhibition assay.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 632.82, ALogP 3.69, HBA 9, HBD 3, PSA 119.62, QED 0.15
Compound (SMILES): CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1
InChIKey: UTQHGPPEEJLEOE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.61, ALogP 4.61, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CN(C)CCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UEMLCCZQJPRXQW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: SIRT1 inhibition assay.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.72, ALogP 5.95, HBA 4, HBD 3, PSA 73.47, QED 0.26
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FQPSOJRHFJUUMC-HNNXBMFYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIKey: NWWFPYSNQAXIIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
InChIKey: ZOGKILKEYWBJEA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 533.54, ALogP 5.54, HBA 4, HBD 3, PSA 73.47, QED 0.31
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GAIFLIMMWOGFDB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 467.42, ALogP 4.79, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCCCN(C)C)cc1
InChIKey: DSVLRAFSVRGJNW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2COC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: NVQUZQNWBJQXMB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha1d adrenergic receptor expressed in CHO cell membranes after 30 mins by TopCount liquid scintillation counting method
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2ccccc2OC)CC1
InChIKey: FQELZLMTAPJJOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat brain homogenates using [3H]-acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.55, ALogP 4.02, HBA 7, HBD 0, PSA 64.38, QED 0.38
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: NXZNYBUBXWWKCP-DNRQZRRGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
InChIKey: DUYGYKLNIICLLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1
InChIKey: WLVQDSCVFJYKIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.51, ALogP 4.01, HBA 3, HBD 3, PSA 60.16, QED 0.59
Compound (SMILES): CS/C(N)=N/c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: HZHTUXHQJREQFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 300.43, ALogP 3.2, HBA 3, HBD 2, PSA 57.41, QED 0.66
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C/N=C(\N)c4cccs4)cc23)CC1
InChIKey: KKBONEJWYQUWTK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 350.49, ALogP 3.85, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: WGYPAJVJMXQXTR-ABNZCKJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: ZHUPKALTWVLYNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): N=C(N)Nc1ccc(Oc2cccc(Oc3ccc(NC(=N)N)cc3)c2)cc1
InChIKey: BRVDGPQNQCBCKO-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.42, ALogP 3.88, HBA 4, HBD 6, PSA 142.26, QED 0.28
Compound (SMILES): O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KTGYQSLCEGJTLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(F)ccc1O
InChIKey: FYCMOVNYZGSAEB-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 667.89 nM (pChEMBL 6.170000076293945)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccccc1O
InChIKey: BGVXUADKPAJQBF-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: MOWWHGHVCNLNNH-XDHOZWIPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain cortical membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: LHMBGXCQBZFVCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.46, ALogP 3.99, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
InChIKey: FGOJTWGOHRIUFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: XGAXVNUTGQANPL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 338.48, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CCS/C(N)=N/c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: GKCVFRNVLPULEE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.46, ALogP 3.59, HBA 3, HBD 2, PSA 57.41, QED 0.67
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: MIAFBZYKYDZOOH-FYJGNVAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain cortical membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.53, ALogP 6.2, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1
InChIKey: ZJYHULVNOMALBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: WEAJZXNPAWBCOA-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Caliper Mobility-Shift Assay: To a 96-well plate, 20 μL, of 10 μM FL-cGMP as the substrate was added; then 1 μL, of solution of the compound in DMSO or DMSO solution without compound was added, and then 29 μL of 1.38 ng/μL PDE-5A enzyme buffer (100 mM Hepes pH 7.5, 5 mM MgCl2, 0.002% Brij-35) was added. The maximum final concentration of the compound was 10 μM. The plate was incubated at 30° C. for 1 h, and 20 μL of 70 μM EDTA was then added to stop the reaction. 26 μL of solution of each well was transferred to a 384-well plate.
Measurement: IC50 = 12.25 nM (pChEMBL 7.909999847412109)
Descriptors: MW 483.96, ALogP 2.43, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): NC(=O)c1cc(-c2cncnc2)cc2cc[nH]c12
InChIKey: CIBNXPOIIAIISL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71