lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(=O)OC(c2c3ccccc3cc3ccccc23)C(C)(C)C1=O
InChIKey: LTEYFDRYYPZJAD-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.43, ALogP 5.21, HBA 3, HBD 0, PSA 43.37, QED 0.34
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2n1
InChIKey: MTUKAOAIZZREQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 381.38, ALogP 3.49, HBA 6, HBD 1, PSA 72.18, QED 0.7
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: CSECYJAEHMEONL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.8, ALogP 3.09, HBA 8, HBD 0, PSA 114.71, QED 0.51
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N1C(=O)c2cccnc2C1=O
InChIKey: LKZXYRNSLYRYGC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.24, ALogP 1.8, HBA 6, HBD 0, PSA 102.64, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1cccc(Cl)c1)n2C
InChIKey: SCIJTJAOGFXGRK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.93, ALogP 4.41, HBA 6, HBD 0, PSA 58.16, QED 0.39
Compound (SMILES): CCOc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: LQDYAKCBOQERQN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.58, ALogP 3.7, HBA 5, HBD 1, PSA 80.64, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(C(S)=NC2CCCC2)CC1
InChIKey: MGLDIKQWFFCKGY-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.5, ALogP 2.36, HBA 3, HBD 1, PSA 52.98, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2noc3c2CCCC3)sc2c1CCCC2
InChIKey: TUEBDYMXJNRZJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.46, ALogP 3.92, HBA 6, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)c1C
InChIKey: GENUYQNIXNCRSZ-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 429.5, ALogP 4.13, HBA 6, HBD 2, PSA 110.53, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIAQWHOSAOPLDN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.93, ALogP 2.23, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)O)cc1
InChIKey: LUKSUKIYLACRKX-NTEUORMPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.3, ALogP 2.25, HBA 3, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): O=Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: KAGVIJNIEWAHGP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.37, ALogP 2.66, HBA 4, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): Cc1ccc(C(C)NC(=O)c2ccco2)cc1C
InChIKey: QGAASQAWLPKMAC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 243.31, ALogP 3.39, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3nc2O)N2CCN(C)CC2)cc1
InChIKey: LZYOGYTYPJFBSG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 459.55, ALogP 2.63, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: IPQRELWJKVDKEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.17, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccccc3)cnn2c(O)c1Cc1ccccc1F
InChIKey: SIOQLJRXMAZBTJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 404.45, ALogP 3.45, HBA 5, HBD 2, PSA 79.52, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1nc2cc(Cl)ccc2c(=O)o1
InChIKey: GCEWZJIPIGWXQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.75, ALogP 4.47, HBA 5, HBD 0, PSA 69.13, QED 0.54
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)cc1OC
InChIKey: YHTSGOFXMCQRGY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 375.4, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): CNC(=O)c1cc2cc(OC)ccc2oc1=O
InChIKey: AXVPDXOFCSMKLU-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 233.22, ALogP 1.16, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc2ccccc2c1
InChIKey: YTSHBFIBNUVZDE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.37, ALogP 3.55, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)O)nc32)cc1
InChIKey: YUUBPKKFZCGTOV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.59, ALogP 4.71, HBA 8, HBD 1, PSA 77.12, QED 0.26
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: ALWPGNDKYUUUPB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 565.67, ALogP 5.1, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1C
InChIKey: ZKLBJECNZTULTH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.62, ALogP 2.95, HBA 7, HBD 2, PSA 98.14, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1C(O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](N4CCC(=O)NC4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)OC(CO)[C@@H](O)[C@@H]1O
InChIKey: HKPVRFAVSMCSEJ-KMKHHWJSSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 846.97, ALogP -1.87, HBA 16, HBD 11, PSA 306.37, QED 0.04
Compound (SMILES): O=C(c1cccn(Cc2cccc(Cl)c2)c1=O)N1CCOCC1
InChIKey: KHOWQUNYXGZWOH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.79, ALogP 2.02, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): CC(NC(=O)c1cccc(OC2CCN(C3CCN(C)CC3)CC2)c1)c1ccccc1
InChIKey: ASMVYMMPTIHPFE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.59, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(C(S)=Nc1ccccc1)c1ccccc1
InChIKey: WFICXIZBSZGSGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.35, ALogP 3.74, HBA 1, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CSc2nc(O)cc(C(F)(F)F)c2C#N)cc1
InChIKey: JWPIBXDDOPSAKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.34, ALogP 3.66, HBA 6, HBD 1, PSA 83.21, QED 0.64
Compound (SMILES): COCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIKey: TXYBWAIWXXIESB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.79, ALogP 1.72, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): COCCNC(=O)COc1cccc2c1OC(C)(C)C2
InChIKey: HNOUMURBMHWZQA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 1.54, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1
InChIKey: PXPXXKFMPZHKPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.61, ALogP 3.23, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12
InChIKey: KMRZMOYMAAVHNA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.56, ALogP 4.47, HBA 5, HBD 1, PSA 97.05, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)c1
InChIKey: XHWHPAOMWMBEKB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 419.28, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccc(F)cc1
InChIKey: HXKWBTXSCLJLDU-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 252.27, ALogP 2.02, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)c1
InChIKey: BYMZMMJFQWMDLJ-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 393.47, ALogP 4.35, HBA 5, HBD 0, PSA 62.76, QED 0.37
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: ANFAOSQMAXJMSD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.42, ALogP 2.06, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): CCOC(=O)Cn1cc(/C=C(/C#N)C(=O)NC(C)C)c2ccccc21
InChIKey: UOAMLLVPZYWZFP-ZROIWOOFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 2.64, HBA 5, HBD 1, PSA 84.12, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(O)(O)C1(O)[C@]1(O)C(=O)c2ccccc2C1(O)O
InChIKey: QHVADKNWNMILPQ-AAFJCEBUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.3, ALogP -1.48, HBA 8, HBD 6, PSA 155.52, QED 0.34
Compound (SMILES): O=C(NCCCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: VBENHRFIEOLOJJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.43, ALogP 3.07, HBA 5, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: NRBQQTZGXGKXJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.41, ALogP 3.99, HBA 6, HBD 2, PSA 110.05, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1
InChIKey: AVFKZUBAWIQRIL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.38, ALogP 3.08, HBA 8, HBD 1, PSA 99.62, QED 0.64
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)O)c(CNCc3cccs3)c3ccccc32)c1
InChIKey: ZGZSKKCQDIBQAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.54, ALogP 5.36, HBA 4, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): CCCCN=C(S)NNC(=O)c1ccoc1C
InChIKey: BHGDZHMBIYBJAO-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 255.34, ALogP 1.91, HBA 3, HBD 3, PSA 66.63, QED 0.25
Compound (SMILES): O=C(NCc1ccco1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: KPLHKGZSZFRISD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.53, ALogP 3.23, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1)c1nsc2ccccc12
InChIKey: CAVBTZQSVSVCID-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.53, ALogP 4.65, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): CC12CCC(C(=O)N(CC(O)CN3CCCCC3)C1=O)C2(C)C.Cl
InChIKey: XPAJHJBPHOOQIV-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 322.45, ALogP 1.64, HBA 4, HBD 1, PSA 60.85, QED 0.8
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(O)nc2c1
InChIKey: CEBFCODTYYCQPK-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 317.37, ALogP 2.48, HBA 4, HBD 2, PSA 86.29, QED 0.77
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIKey: GMMIAGRMABIORI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.57, ALogP 3.5, HBA 6, HBD 1, PSA 88.85, QED 0.56
Compound (SMILES): NC(=NOC(=O)c1ccccc1Cl)c1nonc1N
InChIKey: IPEBZBGNMZQELD-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.66, ALogP 0.78, HBA 7, HBD 2, PSA 129.62, QED 0.37
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)Nc1ccccc1
InChIKey: AEGHTOQCTCAWMW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.58, ALogP 5.77, HBA 5, HBD 3, PSA 81.18, QED 0.21
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(c3cnccn3)CC2)c1
InChIKey: QAPLVIGWOYYAQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 2.95, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: ZQIHDLBVYOSJPI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.51, ALogP 2.8, HBA 6, HBD 1, PSA 93.63, QED 0.6
Compound (SMILES): Clc1nc(NCc2cccs2)c2[nH]cnc2n1
InChIKey: TZOVJIGSFRRCNB-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. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.73, ALogP 2.68, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cnn(-c3ccc(C)cc3)c2-n2cccc2)CC1
InChIKey: FGDVVRZADKXFNE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 434.59, ALogP 3.12, HBA 6, HBD 1, PSA 58.33, QED 0.53
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIKey: GMZKKELVJFEXPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 1.52, HBA 7, HBD 0, PSA 84.63, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCCC2)cc1.Cl
InChIKey: CTSPTLLJIZNSMO-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 232.33, ALogP 1.82, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCOc1ccccc1CN1CCN(C/C=C/c2ccc(OC)cc2)CC1CCO
InChIKey: XUWLTMUIQIJSIZ-VOTSOKGWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.56, ALogP 3.68, HBA 5, HBD 1, PSA 45.17, QED 0.65
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)NCc3ccc(Cl)cc3Cl)c2N)c1
InChIKey: DBLYKTAJHSEYEI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.27, ALogP 3.15, HBA 6, HBD 2, PSA 95.06, QED 0.66
Compound (SMILES): Cc1nc2cncnc2n(Cc2ccccc2)c1=O
InChIKey: MMABNRDFGFQZCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 1.54, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccnc3)o2)c1
InChIKey: QOBMIQSMYBPAIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.31, ALogP 2.4, HBA 7, HBD 1, PSA 99.37, QED 0.77
Compound (SMILES): CCCc1c(C(=O)OCC)sc(N)c1C#N
InChIKey: MLUZNMBVSGYUKI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 238.31, ALogP 2.33, HBA 5, HBD 1, PSA 76.11, QED 0.82
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: RWJHDSSMIVXHFL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.39, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2ccccc2)nn1
InChIKey: LMZFSKGPUHWGLG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.55, ALogP 5.31, HBA 6, HBD 1, PSA 67.77, QED 0.43
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2nonc2-c2ccc(Br)cc2)cc1C
InChIKey: HILDLAGOPOKTQG-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 416.28, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)CC2)cc1
InChIKey: RXZKYGCWHVEOQV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.63, ALogP 1.79, HBA 8, HBD 2, PSA 124.74, QED 0.51
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: VRJPKHDEYRYKGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 409.9, ALogP 3.26, HBA 5, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)cc1
InChIKey: WQDCGCIDKVUXDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.51, ALogP 2.93, HBA 4, HBD 0, PSA 62.62, QED 0.67
Compound (SMILES): COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12
InChIKey: PPKLFISYXDXUFZ-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 446.55, ALogP 4.66, HBA 6, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccnc1
InChIKey: ZMLXONXJWBYHIG-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 394.39, ALogP 0.93, HBA 6, HBD 2, PSA 117.7, QED 0.59
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NCc2ccco2)cc1
InChIKey: DDHZYEQOWQQBDS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 305.34, ALogP 3.91, HBA 5, HBD 2, PSA 62.7, QED 0.6
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ANHWSKCBERYBNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.49, ALogP 4.79, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1
InChIKey: LONVOMHMMNVDOI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.3, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)COc2cccc(OC)c2)CS(=O)(=O)C3)cc1
InChIKey: BTUNKBILGWBXLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.48, ALogP 2.34, HBA 8, HBD 1, PSA 108.75, QED 0.6
Compound (SMILES): CCC(C)Oc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: MLFFJCKWKRJXAX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 3.61, HBA 5, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIKey: QPIRAJQGZIGGCW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  7111 nM (pChEMBL 5.1479997634887695)
Descriptors: MW 395.68, ALogP 4.25, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccccc1O)NCCC1=CCCCC1
InChIKey: KTCMHKWJYLDICB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.36, ALogP 2.56, HBA 4, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): COc1ccccc1Nc1sc(C(=O)c2ccc(C)cc2C)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: QQDHWVXIFUADPR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 492.62, ALogP 5.76, HBA 7, HBD 2, PSA 98.49, QED 0.32
Compound (SMILES): Cc1nc(CSc2ccc(Cl)cc2)cc(N2CC(C)OC(C)C2)n1
InChIKey: AHOLCSNBDHKBQQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.91, ALogP 4.34, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): COc1ccccc1Oc1c(C)oc2cc(OC(=O)N(C)C)ccc2c1=O
InChIKey: UTEYJMQPNAEFIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.37, ALogP 3.96, HBA 6, HBD 0, PSA 78.21, QED 0.69
Compound (SMILES): CSc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1
InChIKey: CYJJTSNMEGELMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.52, ALogP 3.46, HBA 6, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC1CCN(C)CC1
InChIKey: ZXLZYTLTHGHIDE-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 394.52, ALogP 3.2, HBA 7, HBD 1, PSA 68.1, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: BZQNGDFWFBIFAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92572 nM (pChEMBL 4.033999919891357)
Descriptors: MW 371.46, ALogP 3.38, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1cccc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1
InChIKey: JNSZFNLDSCHYOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.41, ALogP 4.79, HBA 5, HBD 2, PSA 71.7, QED 0.49
Compound (SMILES): O=C(NCCc1ccccc1)c1nn(-c2ccccc2Cl)nc1CO
InChIKey: AFMOIRKUKPNAAL-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 356.81, ALogP 2.39, HBA 5, HBD 2, PSA 80.04, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: HVLLJUSJYGBFSS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.44, ALogP 1.81, HBA 8, HBD 1, PSA 102.66, QED 0.64