lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C(=O)Cc1n[nH]c(N)n1)C1(C(=O)Nc2ccccc2C)CCCCC1
InChIKey: FEBFMLZCVHKYAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.51, ALogP 2.82, HBA 5, HBD 3, PSA 117, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1nn(CC(C)C)c2nc3ccccc3cc12
InChIKey: FJHKWQRFWVNCEN-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.43, ALogP 4.37, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): NNc1ccc(Cl)c(C(=O)O)c1
InChIKey: XZZARLOUWYGFQW-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 186.6, ALogP 1.32, HBA 3, HBD 3, PSA 75.35, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(C)c3nc4ccccc4n3C2)cc1
InChIKey: XTLLXANEARQTHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 3.2, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)ccc12
InChIKey: ZOFSNNLJQCNHOO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.52, ALogP 4.55, HBA 7, HBD 0, PSA 106.13, QED 0.22
Compound (SMILES): Cc1nnc2nc(SCC(=O)NCCC3=CCCCC3)n(-c3ccc(Br)cc3)c(N)c1-2
InChIKey: DFQPUTIIYXYGGX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20452 nM (pChEMBL 4.690000057220459)
Descriptors: MW 501.45, ALogP 4.52, HBA 7, HBD 2, PSA 98.72, QED 0.28
Compound (SMILES): Cc1c(C(=O)NC2=NCCS2)oc2ccccc12
InChIKey: TXQDHEIXMMNOAS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.32, ALogP 2.57, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1ccccc1
InChIKey: ISHIIOXYAYRKQF-CCEZHUSRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.54, ALogP 4.77, HBA 4, HBD 1, PSA 45.47, QED 0.46
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c21
InChIKey: QAVQAMKPPPJUMK-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: JPJTXLMEYXEHES-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.2, ALogP -0.27, HBA 7, HBD 3, PSA 142.8, QED 0.51
Compound (SMILES): Cc1ccccc1NC(S)=NNC(=O)c1csc2c1CCC(C)C2
InChIKey: WYGLDQSIGUKXSP-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(=O)c1ccc2noc(-c3cccc(C)c3)c2c1
InChIKey: ZLHMKRNGPZHAOX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.28, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COC(=O)c1cc(C)nc(Sc2ccccc2N)n1
InChIKey: QAUJLCZVDJWYBL-UHFFFAOYSA-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 275.33, ALogP 2.31, HBA 6, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)c1
InChIKey: XQUUEDZHVNSTCV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCC3)cc1C
InChIKey: PSXXAJCPMIFXQG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.3, ALogP 3.03, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(Cl)cc2)cc1
InChIKey: OKYLPGGTLCEBKE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.92, ALogP 3.73, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: NQUPVPHSIRRVMC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4480 nM (pChEMBL 5.348999977111816)
Descriptors: MW 382.44, ALogP 2.55, HBA 7, HBD 0, PSA 98.82, QED 0.74
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: JDBNSLDWJWJVSZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.32, ALogP 3.89, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)OC12CCCC2
InChIKey: APYHFBAFQUJBOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.35, ALogP 3.65, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: REEXVPIVQWLERM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 423.51, ALogP 4.26, HBA 6, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1
InChIKey: HZWLCERKQSGFRA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 424.48, ALogP 4.53, HBA 7, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): COCCNCCCCSc1ccc(Cl)cc1
InChIKey: ZNGHYOJDCQAVFL-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 273.83, ALogP 3.45, HBA 3, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CC1=CC2(O)OCCN(CCO)C2=CC1=O
InChIKey: YXMHFHWBMRABDD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.24, ALogP -0.59, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): CC(C)CNC(=O)CC(c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: AGSRGDSSSTYNSQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.46, ALogP 4.84, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Br)o1
InChIKey: NHCOEADUQSJZRB-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 405.2, ALogP 4.15, HBA 5, HBD 2, PSA 93.71, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N(C)C)sc1-c1ccccc1
InChIKey: IEFVJIRGOQHYME-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 245.35, ALogP 3.43, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-OTNCWRBYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
InChIKey: DFJPGXRYMDUTBY-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 382.46, ALogP 3.55, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: NGDPXEHUKKXCFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 2.72, HBA 7, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C
InChIKey: FSEOGMYESAMAFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.85, ALogP 3.42, HBA 4, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1
InChIKey: SIIFRQNDKUTRHM-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.53, ALogP 5.4, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21
InChIKey: LDYFIFVFXZCNQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.35, ALogP 3.77, HBA 5, HBD 0, PSA 49.17, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1
InChIKey: KLKDJCSOJQMCRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 2.02, HBA 7, HBD 0, PSA 122.48, QED 0.4
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c21
InChIKey: ADWCCLJGYTUMGN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 24551 nM (pChEMBL 4.610000133514404)
Descriptors: MW 382.42, ALogP 1.25, HBA 7, HBD 0, PSA 78.59, QED 0.67
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccc(O)cc2)C(C#N)=C(N)O3)cc1
InChIKey: OBQDGSURWPOOEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.4, ALogP 3.4, HBA 6, HBD 3, PSA 117.18, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1
InChIKey: DDEZSCOGXYTSKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccc(C#N)c3)n2)cn1
InChIKey: HSYHJFUKMPMLEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1
InChIKey: OGLZKBWPPQZTAO-IZZNHLLZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 504.68, ALogP 4.08, HBA 6, HBD 3, PSA 88.4, QED 0.45
Compound (SMILES): CNc1ccnc(-c2ccccc2OC)n1
InChIKey: MRWJOYWTJBFRRO-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.26, ALogP 2.19, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): C=CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccc(C)cc1
InChIKey: NCHFFRCWZFBQAO-FYWRMAATSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 2.22, HBA 5, HBD 0, PSA 78.24, QED 0.62
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MJSDISMBTXUMMO-ZZUNMJNSSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 662.76, ALogP 5.63, HBA 6, HBD 1, PSA 96.87, QED 0.21
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1cccs1
InChIKey: NHFRDETWUNEHQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.38, ALogP 3.71, HBA 5, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c1
InChIKey: MLJROVCBLVCPBL-IZZDOVSWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.46, ALogP 4.8, HBA 4, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: BTTYRSLYWOVRLR-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.54, ALogP 4.28, HBA 9, HBD 1, PSA 96.09, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1ccc2cc(O)ccc2c1
InChIKey: MJKZGSBXCWNUHV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.28, ALogP 3.78, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: MMUQSQNTUYTBPE-NHUHVJRWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.96, ALogP 2.76, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)C)c2ccccc2n1
InChIKey: FSMAKERAPJXUKQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 0, PSA 55.05, QED 0.71
Compound (SMILES): Cc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1
InChIKey: WVBNXKFXDRDCSO-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 300.6, ALogP 2.32, HBA 4, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): CC(C)c1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-]
InChIKey: JDFJBDUWEXPXPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.41, ALogP 3, HBA 7, HBD 2, PSA 141.36, QED 0.6
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KTYDASGRMVDRBQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 551.59, ALogP 3.9, HBA 6, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): CCOc1ccc2nc(N3CCCCCC3)sc2c1
InChIKey: YVPYWJKFZCAVKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.4, ALogP 4.08, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1O
InChIKey: VGXFNTQGJFDINW-VQHVLOKHSA-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 367.4, ALogP 2.54, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): CCN(CC)C1=CC(=O)OC12CCCCC2
InChIKey: GWOLDRQRIICLKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Cc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1
InChIKey: VHTMJMDBNCHGKK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.4, ALogP 2.67, HBA 7, HBD 0, PSA 61.54, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccco1
InChIKey: FWBYQOZCKOZSHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.86, ALogP 4.61, HBA 6, HBD 0, PSA 65.1, QED 0.28
Compound (SMILES): C=CCSc1nc(-c2ccc(OCCC)cc2)n[nH]1
InChIKey: PFMDTCRDAVZCOU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.38, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)cc1
InChIKey: VSOMJJOPDUKDHW-QINSGFPZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.41, ALogP 4.51, HBA 5, HBD 2, PSA 112.56, QED 0.46
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)CC32)cc1
InChIKey: GFIZBGUBQNMXKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.53, ALogP 5.11, HBA 4, HBD 1, PSA 97.39, QED 0.72
Compound (SMILES): CN(CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1ccccn1
InChIKey: BMJGZYVMFUVWKE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccc(F)cc2)c1
InChIKey: ABKONMXONQQXKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.27, ALogP 3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnnn21
InChIKey: IYSGUMXLGINQIO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4039 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.44, ALogP 3.23, HBA 6, HBD 0, PSA 65.08, QED 0.55
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)Cc1cccc2ccccc12
InChIKey: QVKZNVQIFVKDKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.45, ALogP 3.46, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCc1c(C)sc2nc(C(C)C)nc(SCC(=O)N3CCc4ccccc4C3)c12
InChIKey: MIJYBGHVGUBSFL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.62, ALogP 5.36, HBA 5, HBD 0, PSA 46.09, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: UMOXZQXHVDBEIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.87, HBA 4, HBD 1, PSA 77.57, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: DJXJAJJSLAJSTB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.35, ALogP 4.77, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CN1C2CCC1/C(=C\c1ccccc1)C(=O)/C2=C\c1ccccc1
InChIKey: UYTWVEVNIDBOOP-KPNKYRRCSA-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 315.42, ALogP 4.2, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: VTPWNIMAZVLPPD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.93, ALogP 3.59, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1
InChIKey: CAGKUPBBGYWKDZ-PKOBYXMFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.46, ALogP 2.45, HBA 7, HBD 1, PSA 119.09, QED 0.84
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: CRHSRTXZFRNUHA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.38, ALogP 2.65, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)c1
InChIKey: BRFPWYRMSMCVJF-QGZVFWFLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.46, ALogP 1.74, HBA 9, HBD 0, PSA 106.16, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C)c1
InChIKey: VLQSBEPQVNDRAV-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 320.35, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccc(C)cc2)n(C)c2ccccc21.[Cl-]
InChIKey: ZRENFQNCGQQLHI-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: DFXJQXNRQUMQRP-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.29, ALogP 2, HBA 6, HBD 1, PSA 101.78, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCC(C)(C)SCc2c(C)cc(C)cc2C)cc1
InChIKey: MZKUXKSKMRVVSK-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 371.55, ALogP 5.06, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2Cl)sc(=S)n1C
InChIKey: INYNKFRIKFSGJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.84, ALogP 4.42, HBA 4, HBD 2, PSA 46.06, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: RCWPOCZDTRGRIQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.53, ALogP 3.82, HBA 6, HBD 1, PSA 97.07, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-BPOCMEKLSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.85, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1nccs1
InChIKey: VNDKVRPZDLMDAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.82, ALogP 3.67, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: DKKYUXYUADHFGE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 227.31, ALogP 3.57, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1
InChIKey: QJMAELFFQUPSAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.55, ALogP 3.44, HBA 6, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: QKGDWQCLWRCJID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.32, ALogP 3.32, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): CC(C)N1C(=O)/C(=C\Nc2ccc(Br)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: YIASLUYGCCUMHI-YBEGLDIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.27, ALogP 3.74, HBA 5, HBD 1, PSA 82.86, QED 0.58
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12
InChIKey: PTQYLMUPEZKHJL-UHFFFAOYSA-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 313.45, ALogP 4.89, HBA 4, HBD 0, PSA 29.96, QED 0.51
Compound (SMILES): CN(C)c1nc(C#N)nc(N2CCOCC2)n1
InChIKey: LOMFFYFUFHZDLX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 234.26, ALogP -0.35, HBA 7, HBD 0, PSA 78.17, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N1
InChIKey: XUPMGKJTBJKYGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.23, ALogP 0.25, HBA 6, HBD 3, PSA 125.71, QED 0.51
Compound (SMILES): Cc1cccc(C)c1CN1C(=O)C2CSCN2c2ccc(C(F)(F)F)cc21
InChIKey: PDRFPDKJTNXYFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.45, ALogP 4.75, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: VLYWPFPPMYHFIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.41, ALogP 4.05, HBA 8, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1
InChIKey: RKPHTRVPGYGVQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.28
Compound (SMILES): CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CJIQQWDNAAATEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.52, ALogP 2.19, HBA 8, HBD 1, PSA 102.22, QED 0.38
Compound (SMILES): Cc1cc(O)cc2c(=O)c3ccccc3sc12
InChIKey: LHXGLTZNCXCSKG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.3, ALogP 3.43, HBA 3, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccs1
InChIKey: JJSLVEWFZVVONT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.31, ALogP 2.18, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIKey: BLOGWUGUDOCQQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.55, ALogP 5.51, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccnc1
InChIKey: XNKYUUXWRFMNHU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.33, ALogP 2.67, HBA 4, HBD 1, PSA 54.88, QED 0.9