lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1/C=N/C1CCCCC1/N=C/c1ccccc1O
InChIKey: WCSLPBBQHFXWBW-JFMUQQRKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 3.95, HBA 4, HBD 2, PSA 65.18, QED 0.84
Compound (SMILES): Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: APLIOLSIBKIUEO-RGVLZGJSSA-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 348.36, ALogP 3.52, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): Oc1ccc(/N=C/C=C/c2cccc(Br)c2)cc1-c1nc2ccccc2s1
InChIKey: AZIFYQDMFJNOQK-UAZDYKOFSA-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 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)nc1N
InChIKey: LHSOPCMBYJYNOU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 80830 nM (pChEMBL 4.090000152587891)
Descriptors: MW 316.32, ALogP 3.78, HBA 5, HBD 1, PSA 105.84, QED 0.58
Compound (SMILES): CN(C)c1ccc(/N=C2\C(=O)N(C)c3cccc4c(O)c5ccccc5c2c34)cc1
InChIKey: UFNVWVLAJPJVLU-RWEWTDSWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.46, ALogP 4.86, HBA 4, HBD 1, PSA 56.14, QED 0.49
Compound (SMILES): Cn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)ccc3O)ccc21
InChIKey: VOOKNWMKFQGFDK-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 3.51, HBA 5, HBD 3, PSA 86.85, QED 0.3
Compound (SMILES): CCC/C(=N\C(C)CC)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: APLYQFNHZBZDJY-HEHNFIMWSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.44, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.75
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3S(C)(=O)=O)n2)cn1
InChIKey: ITDFNHYFFLGNBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.3, ALogP 2.86, HBA 8, HBD 2, PSA 101.8, QED 0.65
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)c(F)c3)c12
InChIKey: NSKFXNDKPCVDIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 395.83, ALogP 5.25, HBA 3, HBD 4, PSA 95.83, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O
InChIKey: IZTMINWHYLUIKH-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.39, ALogP 2.18, HBA 6, HBD 2, PSA 106.92, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1sccc1OCc1ccc(F)cc1
InChIKey: GCHBMPACGCRJRU-SSDVNMTOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.4, ALogP 4.37, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): Oc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XVNUURWWXPJMFN-KGENOOAVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.36, ALogP 4.72, HBA 3, HBD 1, PSA 41.82, QED 0.69
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c3)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: NKGLJTITEFZKAN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 708.8, ALogP 1.02, HBA 10, HBD 14, PSA 355.24, QED 0.07
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1cccnc1
InChIKey: XNMJLYBOAQIMJK-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 2.87, HBA 5, HBD 1, PSA 67.24, QED 0.45
Compound (SMILES): Cc1cc(O)nc2[nH]nc(-c3cccc(-c4ccc(C#N)cc4)c3)c12
InChIKey: TWZGZONUMONWKF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.36, ALogP 4.18, HBA 4, HBD 2, PSA 85.59, QED 0.58
Compound (SMILES): COC1=CC(=NCl)C=CC1=NCl
InChIKey: SWPHLJNFOOCNJH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 205.04, ALogP 2.28, HBA 3, HBD 0, PSA 33.95, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c(=S)[nH]c3c2c1
InChIKey: IRMGXERIECXIQG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.56, ALogP 2.44, HBA 6, HBD 3, PSA 126.21, QED 0.37
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(OCCCCO)c(OC)cc2NC3=O)ccc1O
InChIKey: IWYYSOJWYLZKLK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.49, ALogP 4.54, HBA 7, HBD 4, PSA 109.28, QED 0.37
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(Br)c(O)c(OC)c2)C(=O)N1CC
InChIKey: IGFDMHMHOCBCGD-LVFICAAZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.28, ALogP 3.48, HBA 5, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): O=C(N/N=C/c1sc2ccccc2c1O)c1cccc2ccccc12
InChIKey: LOTZOHATJFGRTL-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.41, ALogP 4.52, HBA 4, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccncc3)c(=O)c2c1
InChIKey: BDICPTOBFZWTDL-DJKKODMXSA-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 = 22849 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.31, ALogP 2.26, HBA 5, HBD 1, PSA 84.56, QED 0.59
Compound (SMILES): CC(/C=N/NC(=O)CSc1nc(C)cc(C)n1)=C\c1ccccc1
InChIKey: XJVDIZQVCKOAJP-WQHDTPSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.45, ALogP 3.39, HBA 5, HBD 1, PSA 67.24, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2cccc3sncc23)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: JCZBWICLNFNCMR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.41, ALogP 6.77, HBA 3, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): Cc1cc(N/N=C2/CCCc3ccccc32)nc2ccccc12
InChIKey: FJSJJGLCFFAROA-QOCHGBHMSA-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 301.39, ALogP 4.7, HBA 3, HBD 1, PSA 37.28, QED 0.7
Compound (SMILES): CCC/C=N/NC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1C
InChIKey: RSTKVJGOEOERSQ-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.31, ALogP 2.9, HBA 4, HBD 2, PSA 100.39, QED 0.5
Compound (SMILES): COc1cc(/C=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1
InChIKey: YPYJJLNOAGFIAU-LQKURTRISA-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 448.56, ALogP 4.71, HBA 5, HBD 1, PSA 69.15, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCc4cccc(F)c4)cc2NC3=O)ccc1O
InChIKey: OLVBAUVSICCWEJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 483.5, ALogP 5.45, HBA 5, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): CCOc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: JCFQVDWSMNUHEJ-KOEQRZSOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.47, ALogP 4.34, HBA 4, HBD 1, PSA 59.92, QED 0.44
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c[nH]c4ccccc34)s2)cc1
InChIKey: PJGTWVUBLLWFFY-FOKLQQMPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.62, ALogP 4.86, HBA 7, HBD 2, PSA 83.03, QED 0.23
Compound (SMILES): c1ccc(C2CCc3[nH]ncc3C2)cc1
InChIKey: IKYYBGDSXDEYBE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)o1
InChIKey: QXYVOWSBHNSMAU-DNSBCFGZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.38, ALogP 3.52, HBA 5, HBD 1, PSA 83.11, QED 0.86
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccccc1C(=O)O
InChIKey: JKDLWISMCYGBAF-MHWRWJLKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.34, ALogP 2.98, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(=O)NN)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: QEWSTOOMTBAUAG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.41, ALogP 2.67, HBA 6, HBD 3, PSA 110.24, QED 0.28
Compound (SMILES): COCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: PNXHMGMTACKGTL-HEHNFIMWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.39, ALogP 1.31, HBA 7, HBD 0, PSA 101.75, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OCC(C)C)n1
InChIKey: URCWPSSFRVNQSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.29, ALogP 1.53, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: ZIVDOOQUJQJBDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.34, ALogP 4.86, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(-c2ccccc2)o1
InChIKey: NOAYEXZCRYCYLY-MHWRWJLKSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.36, ALogP 2.76, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): CSc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: KOLZFPTWIZMRKQ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.91, ALogP 5.61, HBA 5, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2
InChIKey: FOSKKYNMYNPEGP-WGARJPEWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.45, ALogP 2.81, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): CN(C)/C=N/c1nccc(-c2cccs2)n1
InChIKey: VTCFLZAVRDMBLY-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.31, ALogP 2.43, HBA 4, HBD 0, PSA 41.38, QED 0.6
Compound (SMILES): CCn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
InChIKey: LADPSIJUZUVXJS-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.35, ALogP 3.44, HBA 4, HBD 1, PSA 70.18, QED 0.59
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: PDMUGYOXRHVNMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.39, ALogP 1.67, HBA 9, HBD 1, PSA 107.43, QED 0.5
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: TXOUIODOMUXUDR-CIAFOILYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.86, ALogP 5.03, HBA 6, HBD 1, PSA 56.21, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2cccnc12
InChIKey: DAICVITZDMZPNZ-QPNANDPSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.52, ALogP 3.33, HBA 6, HBD 2, PSA 92.68, QED 0.55
Compound (SMILES): Cn1c(SCc2cccc(/C(N)=N/OC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F
InChIKey: BMHSALXAHKMLCM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 469.88, ALogP 4.26, HBA 7, HBD 1, PSA 95.39, QED 0.19
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1OC
InChIKey: URQMXAWHDYNERJ-BHGWPJFGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.47, ALogP 4.82, HBA 7, HBD 1, PSA 68.63, QED 0.38
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(N4CCN(Cc5ccccc5)CC4)nc3)nc12
InChIKey: BNPHQQLNFFGRJU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.5, ALogP 3.05, HBA 5, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccccc1O
InChIKey: PFMQMEDAMLXCIU-NTEUORMPSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.32
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LQZUGCMBRAXMQW-FJEPWZHXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.46, ALogP 5.12, HBA 5, HBD 2, PSA 71.31, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2cccc(OC)c2)c1C
InChIKey: CKUKILNJBSKZBQ-VXLYETTFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.38, ALogP 2.58, HBA 5, HBD 2, PSA 92.78, QED 0.48
Compound (SMILES): CC1=C/C(=N\NC(=S)NCc2ccccc2)CC1
InChIKey: VRQNIXXYXDJWQS-SSZFMOIBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.38, ALogP 2.75, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): Oc1ccc2nc(-c3ccc(Sc4ccc(-c5nc6ccc(O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIKey: RUPJOKGREQMQSI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.52, ALogP 6.34, HBA 5, HBD 4, PSA 97.82, QED 0.25
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: HCGOUBRDLPJVCP-NSYQEJESSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.33, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): C/N=c1\scc(-c2ccccc2F)n1/N=C(\C)c1cccnc1
InChIKey: VYEUJWGDBFWNAJ-YKKFEDRASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 3.55, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): CC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: LXBUJDXSQITVNG-HPNDGRJYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.52, ALogP 5.83, HBA 3, HBD 2, PSA 65.45, QED 0.51
Compound (SMILES): Cc1cc(OC2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: NJKBCVHYFWYIIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.83, ALogP 4.28, HBA 5, HBD 2, PSA 99.93, QED 0.84
Compound (SMILES): Cc1c(/C=N/NC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)c2ccccc2n1C
InChIKey: MXDVJHBTVUQFFD-BRJLIKDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.5, ALogP 3.12, HBA 6, HBD 2, PSA 93.95, QED 0.46
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1Cl)c1ccccc1F
InChIKey: FXXMEMJTLOATRB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 626.12, ALogP 7.14, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): Nc1ncnc(Nc2cc(CNC(=O)C(F)(F)F)c(O)c(-c3ccc(Cl)cc3)c2)n1
InChIKey: IUUVJFSKAMMCEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.8, ALogP 3.4, HBA 7, HBD 4, PSA 126.05, QED 0.45
Compound (SMILES): CCN(CC)CC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: SEVCBWKJSOLMNQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.64, ALogP 6.19, HBA 5, HBD 3, PSA 83.28, QED 0.29
Compound (SMILES): COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC
InChIKey: NSRYBOAPNWOZKT-ATJXCDBQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.71, HBA 6, HBD 0, PSA 70.01, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1OC(CO)C(O)C1O
InChIKey: BZFGDXJGWSIYQP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.14, ALogP -1.38, HBA 9, HBD 4, PSA 139.54, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)c3ccccc3n2)cc1
InChIKey: KJIXCLVBIUJCHU-SAPNQHFASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.52, ALogP 6.92, HBA 2, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccccc1O
InChIKey: YREOUTRVJCIWQA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 358.42, ALogP 2.67, HBA 7, HBD 2, PSA 93.18, QED 0.63
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)c1O
InChIKey: MEXIFMUBPYFJES-RQZCQDPDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.35, ALogP 2.16, HBA 5, HBD 3, PSA 99.6, QED 0.56
Compound (SMILES): CCOC(=O)C(/C=N/c1ccc2c(c1)nnn2-c1ccc(Cl)cc1)=C(\O)OCC
InChIKey: KBCVLDJYUYFYCC-VWWCSOOPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.85, ALogP 4.15, HBA 8, HBD 1, PSA 98.83, QED 0.27
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(O)c1N=O
InChIKey: FTBNJWZVDJCZKP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38220 nM (pChEMBL 4.420000076293945)
Descriptors: MW 245.24, ALogP 2.21, HBA 7, HBD 3, PSA 113.49, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cc(Br)c(Br)o2)cn1
InChIKey: WNSMTSGKDDWGPW-SOFYXZRVSA-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 387.03, ALogP 3.27, HBA 4, HBD 1, PSA 67.49, QED 0.65
Compound (SMILES): N#CC(Cc1ccccc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: DGFKXFMATOILKO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50 ~ 2060 nM (pChEMBL 5.685999870300293)
Descriptors: MW 399.88, ALogP 4.95, HBA 4, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccccc2)c(N)n1
InChIKey: IGICDOGCTIXJCD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): CCCCNC(=S)N/N=C/c1ccccc1F
InChIKey: IRLFCKFNNDZJQF-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.35, ALogP 2.42, HBA 2, HBD 2, PSA 36.42, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1CCCC1
InChIKey: YQNPZCAGRKIAFG-NTEUORMPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 232.28, ALogP 2.03, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1
InChIKey: DRCSRGIVTNLOSF-VCHYOVAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.41, ALogP 3.11, HBA 7, HBD 2, PSA 122.11, QED 0.45
Compound (SMILES): CC(C)(C)CCOc1cc(-c2ccc(C(N)=O)cc2)cc2[nH]nc(N)c12
InChIKey: KQSQZFWRXUXPMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.44, ALogP 3.73, HBA 4, HBD 3, PSA 107.02, QED 0.65
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: DDWTUHATLIIVDQ-FRKPEAEDSA-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 351.71, ALogP 2.7, HBA 7, HBD 2, PSA 143.53, QED 0.26
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1COc2ccccc2O1
InChIKey: UEEKFOQRCWCHOR-NHDPSOOVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.36, ALogP 3.14, HBA 7, HBD 1, PSA 116.2, QED 0.4
Compound (SMILES): CN(C)CCCCNC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: AGSASGLZNILGCY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.69, ALogP 6.04, HBA 5, HBD 3, PSA 91.29, QED 0.23
Compound (SMILES): C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(OC(F)F)cc1
InChIKey: GZTVGAPEWMUGNA-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.43, ALogP 4.62, HBA 3, HBD 2, PSA 45.65, QED 0.46
Compound (SMILES): COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O
InChIKey: ODGHOPFWWZJINU-UDWIEESQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.46, ALogP 2.75, HBA 8, HBD 3, PSA 125.8, QED 0.4
Compound (SMILES): Cc1nc(C)c(C(=O)N/N=C/c2cn(C)c3ccccc23)s1
InChIKey: YTWOYUBYBXRCBO-CAOOACKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.4, ALogP 3.02, HBA 5, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1OC
InChIKey: JYPNBRZXZWBCJV-RDRPBHBLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.53, ALogP 4.77, HBA 6, HBD 1, PSA 77.74, QED 0.29
Compound (SMILES): NC(=O)c1ccc(-c2ccncc2)cc1NCc1ccccc1
InChIKey: PMZKTTKWUGJZHP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.37, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2O)cc1
InChIKey: FPBAVBNDEYMNGH-XDHOZWIPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 61.86, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1
InChIKey: MULNSLQVKKUPJN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.67, ALogP 6.01, HBA 7, HBD 3, PSA 118.17, QED 0.24
Compound (SMILES): N#CC(c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: BLVLFAUCIRCENR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  594 nM (pChEMBL 6.22599983215332)
Descriptors: MW 438.29, ALogP 5.55, HBA 4, HBD 0, PSA 58.68, QED 0.42
Compound (SMILES): Cc1ccc2c(Nc3cc(OCc4ccccc4Br)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIKey: UMZUWOJKZNDZRT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.46, ALogP 7.28, HBA 7, HBD 2, PSA 80.16, QED 0.22
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(Cl)ccc5o4)c(F)c3)c3c(N)ncnc32)CC1
InChIKey: ZHJBAEFYMAHRNP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 552.01, ALogP 5.9, HBA 10, HBD 2, PSA 126.14, QED 0.23
Compound (SMILES): c1cc2c(s1)CCc1cn[nH]c1-2
InChIKey: DKVMJCMHPQSNGP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.24, ALogP 2.24, HBA 2, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CCc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: KKWLJUDRBFHJPA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 3.88, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): O=c1c(Oc2ccc3c(c2)CCC3)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: PKKJDLDSXQFFIE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.88, ALogP 5.38, HBA 4, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)nn2)cc(OC)c1O
InChIKey: FDJJSDLIZMNGRI-VIZOYTHASA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.73, ALogP 2.3, HBA 7, HBD 2, PSA 88.86, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: AGUFGSWFEMCCNP-GIJQJNRQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.08, ALogP 3.61, HBA 3, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/NC(=S)NC(C)C)o1
InChIKey: GPNNWWHDRJPIFL-IZZDOVSWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.32, ALogP 1.79, HBA 3, HBD 2, PSA 49.56, QED 0.47
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(Br)cc2)nc1C
InChIKey: HWMBTYOCHBSFDO-CHHVJCJISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.23, ALogP 3.86, HBA 5, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIKey: DGVVZCKWBRQGCX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 595.7, ALogP 4.71, HBA 8, HBD 3, PSA 125.79, QED 0.28
Compound (SMILES): O=c1[nH][nH]c2ccc(Br)cc12
InChIKey: LHZCARQYJVMUOK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 213.03, ALogP 1.62, HBA 1, HBD 2, PSA 48.65, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SBRXCTYIGBXNJY-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.28, ALogP 3.8, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccccc1-n1cccc1
InChIKey: ZWNRUJRFBPJWEW-DEDYPNTBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.23, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.55