lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: MNLWPRCSLKEXRT-YDHFHHHVSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.45, ALogP 4.01, HBA 2, HBD 0, PSA 24.19, QED 0.53
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: HXVLXVBIEVNEAI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 440.5, ALogP 2.98, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: FYVVOTOBEZRWRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 2.58, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: MYNUYQKSVGVYJH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.59, ALogP 3.31, HBA 6, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1
InChIKey: OLQJVXFSFSZYOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.45, ALogP 4.29, HBA 5, HBD 0, PSA 60.17, QED 0.65
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3)ccc21
InChIKey: ZDOCDDUODADRCW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.41, ALogP 5.08, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1
InChIKey: YMLQUSULRKRLFJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.85, ALogP 3.13, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCOC(=O)c1c(O)nc2ccc(Cl)c3c2c1-c1ccccc1C3=O
InChIKey: CELQOEJPNANKNS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18300 nM (pChEMBL 4.73799991607666)
Descriptors: MW 353.76, ALogP 3.98, HBA 5, HBD 1, PSA 76.49, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: TWJQDPHAROWGOP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): COc1cccc(N2CCN(c3[nH]cnc4c5cc(F)ccc5nc3-4)CC2C)c1
InChIKey: NWGCVCABYLGXEB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.45, ALogP 3.93, HBA 5, HBD 1, PSA 57.28, QED 0.57
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: JSRJHJSVFGCCLW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.47, ALogP 3.22, HBA 5, HBD 0, PSA 80.06, QED 0.64
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C4OC4C(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: QVBODYCYOLPPMA-NNIVYTCXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.3, ALogP 0.46, HBA 5, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2
InChIKey: BFJXOMJAHMJFPO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 301.2, ALogP 3.82, HBA 5, HBD 2, PSA 41.88, QED 0.88
Compound (SMILES): O=C(c1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: OLSSJOVYNZYJIL-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50440 nM (pChEMBL 4.296999931335449)
Descriptors: MW 374.27, ALogP 4.44, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)OC1CCCCC1
InChIKey: YDLBODJPJDOVHM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.5, ALogP 4.55, HBA 7, HBD 0, PSA 70.15, QED 0.43
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: RYKUEZNGMWDACB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.98, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1
InChIKey: DSBBDZVNEARMFI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.16, ALogP 3.78, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1
InChIKey: ONQJIKRHRHYBER-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 25843.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 347.83, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1Nc1ccccc1
InChIKey: ATKORQIIELSXJL-ZROIWOOFSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16209 nM (pChEMBL 4.789999961853027)
Descriptors: MW 344.42, ALogP 3.33, HBA 6, HBD 3, PSA 72.8, QED 0.45
Compound (SMILES): O=C1C=CC(=Nc2nc(O)c(-c3c(O)[nH]c4ccccc34)s2)C=C1
InChIKey: WCULIEIRSKSHDQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.36, ALogP 3.47, HBA 6, HBD 3, PSA 98.57, QED 0.62
Compound (SMILES): Fc1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: IYFONSIQLKIAMP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 4.84, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: ZCLXAFUZIXNJHF-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 3.55, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1cc(C(=O)CSc2nc3cc(Cl)ccc3[nH]2)c(C)n1CC1CCCO1
InChIKey: PLBKICGTBFIHNH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.94, ALogP 4.79, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)nc2nc(C)c(C)nn12
InChIKey: PXGKQWRNVAUSTR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.32, ALogP 2.97, HBA 4, HBD 0, PSA 43.08, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2c(F)cccc2F)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: QBEHLLIFOGTJQD-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.32, ALogP 4.79, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c([N+](=O)[O-])c1N
InChIKey: XGBHHSJBHHCUHP-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.22, ALogP -0.04, HBA 7, HBD 3, PSA 160.66, QED 0.24
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1ccco1
InChIKey: KTEAKLUXZUBCOY-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.22, ALogP 3.37, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)cc1Cl
InChIKey: QZBRNUNEVQPTJY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.4, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCC2COc3ccccc3O2)c1
InChIKey: WMWFQZNCWFRHPR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.38, ALogP 4.24, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21
InChIKey: ZQHKKDHDLOTJJZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.38, ALogP 2.09, HBA 7, HBD 0, PSA 79.01, QED 0.68
Compound (SMILES): Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3
InChIKey: AKQVGRIQAGGGGC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.4, ALogP 3.28, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1F)NC1CCCCCCC1
InChIKey: SCIDETGBTNSNHZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.34, ALogP 4.06, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIKey: HVLNOCYDURSSHZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.37, ALogP 2.06, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F
InChIKey: XJKGAQZYFNGUAM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.9, ALogP 3.65, HBA 6, HBD 3, PSA 110.52, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1
InChIKey: RTGJNUGZZJCEHK-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.52, ALogP 4.3, HBA 7, HBD 2, PSA 104.36, QED 0.62
Compound (SMILES): c1ccc(N(c2ccccc2)c2nc(N3CCCC3)nc(-n3ccnc3)n2)cc1
InChIKey: VTRDOUXFVDTUID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.46, ALogP 4.13, HBA 7, HBD 0, PSA 62.97, QED 0.52
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: XUMNCGLQAXIZJU-MMPACVFLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 385.47, ALogP 3.73, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): Cc1cc(NCCN2CCCCC2)n2c(nc3ccccc32)c1C#N
InChIKey: WHSAPMKHSXPSFA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 333.44, ALogP 3.57, HBA 5, HBD 1, PSA 56.36, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCc1ccco1
InChIKey: BNABOEWFWSCFTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.51, ALogP 3.51, HBA 7, HBD 1, PSA 77.13, QED 0.37
Compound (SMILES): Sc1nccn1-c1ccc(Cl)cc1
InChIKey: QJWMVYCYPCPSKK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 210.69, ALogP 2.81, HBA 3, HBD 1, PSA 17.82, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br
InChIKey: FRGDCWYBTGNNGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.34, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C=CCn1c(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: IDFWCOJJUOSFLV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.52, ALogP 5.53, HBA 8, HBD 0, PSA 61.42, QED 0.2
Compound (SMILES): Cl.c1ccc(-n2nnnc2SCc2cn3cccnc3n2)cc1
InChIKey: IVUZMCDTJRYYGD-UHFFFAOYSA-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 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 309.36, ALogP 2, HBA 8, HBD 0, PSA 73.79, QED 0.54
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N(CC)CC)c(C)c2oc1=O
InChIKey: BJYLPCZINYCZTN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.48, ALogP 3.15, HBA 6, HBD 0, PSA 86.05, QED 0.47
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCc2ccccc2C1
InChIKey: MKHOOOHNOYEQPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.35, ALogP 3.25, HBA 4, HBD 1, PSA 66.57, QED 0.79
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nccs2)nc1O
InChIKey: LFAPHVROMSKBIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 283.34, ALogP 1.07, HBA 8, HBD 2, PSA 100.89, QED 0.81
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
InChIKey: ABIGPTDIQKRVCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.87, ALogP 5.16, HBA 5, HBD 1, PSA 83.6, QED 0.5
Compound (SMILES): CCCC1=C/C(=C/c2ccc(-c3ccccc3OC)o2)C(=O)O1
InChIKey: RIIYKTIFYMSKGL-SEYXRHQNSA-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 310.35, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.6
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIKey: PSPSTURWXHONRF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc2sccc21
InChIKey: NNYSWRJXUQDNCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.6, ALogP 3.32, HBA 6, HBD 0, PSA 61.68, QED 0.61
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: XWZGMOYPVSWYOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.39, ALogP 4.35, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc(-c2ccoc2)n1CCc1ccccc1
InChIKey: VWDIXGPHJUFQHH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.36, ALogP 3.9, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1cccs1
InChIKey: YGVAVKISCMUVEJ-SREVYHEPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.29, ALogP 3.7, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1csc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: MYAVWDWCPDAHTF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.53, ALogP 2.45, HBA 7, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): Cc1cnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: PETQNGKAFAHVEX-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O
InChIKey: OJHYWCNIXIGDGX-UHFFFAOYSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.61, ALogP 4.74, HBA 5, HBD 2, PSA 108.72, QED 0.33
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIKey: MQTNFBSSJBEYNX-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.82, ALogP 3.03, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): COc1cccc(-c2cc3c(-n4cccc4)ncnc3o2)c1
InChIKey: SVAYTUAYBODSFR-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.31, ALogP 3.69, HBA 5, HBD 0, PSA 53.08, QED 0.58
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIKey: NKNHTJQLDSYCIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.51, ALogP 3.97, HBA 6, HBD 0, PSA 83.29, QED 0.64
Compound (SMILES): CC1Cc2ccccc2N1Cc1nc(O)c2ccc(C(F)(F)F)cc2n1
InChIKey: YOEGERCJLNWCLX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.35, ALogP 4.31, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): CN(C)c1oc(-c2cccs2)nc1C#N
InChIKey: VZDJMFFETUCXAF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.27, ALogP 2.34, HBA 5, HBD 0, PSA 53.06, QED 0.78
Compound (SMILES): O=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1
InChIKey: OTBIUHXPTQRVLF-LICLKQGHSA-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 464.35, ALogP 4.89, HBA 4, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): CC(c1nnc(S)n1-c1ccc(F)cc1)N1CCCCC1
InChIKey: KNOGJOJWLPDNRE-UHFFFAOYSA-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 = 5027 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.41, ALogP 3.24, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): COc1cccc(NC(S)=NN=C2CCCCCC2)c1
InChIKey: ORHOIHIYLKHOID-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.42, ALogP 4.1, HBA 3, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): Cc1nnc2sc(SCC(=O)Nc3nccs3)nn2c1=O
InChIKey: PJJASBCDJTUNAN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.42, ALogP 1.04, HBA 10, HBD 1, PSA 102.14, QED 0.71
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC
InChIKey: DYDVHLCNSMXGGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.41, ALogP 4.25, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): O=C([O-])c1cc(-c2ccco2)nc2ccc(Br)cc12.[K+]
InChIKey: DSGDSKDVNUSXFZ-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O
InChIKey: UWNPMEZLQWIMBD-UHFFFAOYSA-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 326.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): O=C1CC(Sc2cccs2)C(=O)N1c1ccccc1
InChIKey: QQOKRRFJIZBZCE-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.38, ALogP 3.17, HBA 4, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COCCn1c(SCC(=O)Nc2ncc(C)s2)nc2sc3c(c2c1=O)CCC3
InChIKey: DGCGHDJQVZZIHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.58, ALogP 3.09, HBA 9, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): CCN(CC)C1=NC(=[N+](CC)CC)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PCJZNFLJNCSFHT-UHFFFAOYSA-M
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.39, ALogP 2.59, HBA 1, HBD 0, PSA 18.61, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccnc2)c(C)c1
InChIKey: HCMJEPSIIHQWJZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.52, ALogP 3.8, HBA 9, HBD 0, PSA 91.38, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1
InChIKey: IPONPOKSOBJFDC-VQHVLOKHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.23, ALogP 2.87, HBA 5, HBD 1, PSA 109.17, QED 0.4
Compound (SMILES): CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: WCGVXAJXGDHCCU-VBKFSLOCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.45, ALogP 3.28, HBA 5, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccc3F)o2)c1
InChIKey: YHUWOTWVFBEPLF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.36, ALogP 4.18, HBA 5, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: XBGYCKLUYNSRPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.71, ALogP 5.18, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): CC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=N)S)cc1
InChIKey: VTMMVYNXENQRBB-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 402.36, ALogP 5.59, HBA 2, HBD 2, PSA 39.45, QED 0.39
Compound (SMILES): CCS(=O)(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: KKEJPSFQYBBTFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.4, ALogP 2.49, HBA 2, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): Cc1cc(C)n(-c2ccc(NN=C(C#N)C#N)cc2)n1
InChIKey: PYUGYNUGSVVUQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.29, ALogP 2.3, HBA 6, HBD 1, PSA 89.79, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIKey: GBUCPNITJSNYNF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.42, ALogP 2.91, HBA 8, HBD 2, PSA 101.13, QED 0.29
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIKey: CAMFMVUGBOSMDX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.47, ALogP 1.65, HBA 7, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3n2C)cc1
InChIKey: UPHHTAKTKIWBHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.33, ALogP 3.31, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: MVMBXYWLUKIJMW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIBUUOZPOUKSGI-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.34, ALogP 1.86, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCc2ccccc2C1
InChIKey: YMZCUAVAHLJASG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nc(O)c2C#N)c1
InChIKey: IWLHANDKWXXWJG-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 489.58, ALogP 4.89, HBA 9, HBD 2, PSA 121.02, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC
InChIKey: VWOSKSRHKTZADM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.54, ALogP 6.09, HBA 6, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1
InChIKey: YJPMPMSZUDFZST-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.49, ALogP 4.76, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(Br)c(O)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: LVEYPWQNSYTBLO-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.4, ALogP 4.89, HBA 6, HBD 1, PSA 91.56, QED 0.63