lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: LIXIMQZHDCMBFG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.9, ALogP 3.04, HBA 6, HBD 1, PSA 98.25, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCCc2ccccc2)c(OC)c1
InChIKey: VMCGPAOHICETNV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.5, ALogP 3.76, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: SOQVQAIFHYWFDE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.41, ALogP 2.84, HBA 5, HBD 2, PSA 80.03, QED 0.71
Compound (SMILES): O=C1/C(=C\c2ccc3c(c2)OCO3)CCC/C1=C/c1ccc2c(c1)OCO2
InChIKey: FSKXKUGPSKOGHB-JCDHFMOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.38, ALogP 4.36, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): Clc1ccc(SCc2cn3ccsc3n2)cc1
InChIKey: XGAGHBMKLFTMNK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.81, ALogP 4.34, HBA 4, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1OC
InChIKey: LBNONKRZSXZZPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.57, ALogP 2.98, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1C
InChIKey: BHHCPMKJXHGTDO-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 399.5, ALogP 4.59, HBA 6, HBD 1, PSA 54.69, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)c1
InChIKey: JRHDYCFEIZIRTO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.54, ALogP 4.28, HBA 7, HBD 0, PSA 62.45, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)ON=C1CCCC1
InChIKey: LCKHLRANAFSULA-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically CIT2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488818, AID488825]
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 218.26, ALogP 3.17, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): Cc1cccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc12
InChIKey: AWEZISKTYGYLFR-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 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc3c(c2)OCO3)c1
InChIKey: GQYXPXDMRGYTMR-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 300.38, ALogP 3.62, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(CC)cc1
InChIKey: UFZQQLHNRYDIBP-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 405.5, ALogP 4.32, HBA 4, HBD 2, PSA 78.45, QED 0.55
Compound (SMILES): Cc1ccc2oc(NC(=O)N3CCOCC3)cc(=O)c2c1
InChIKey: QMEPDSFNMOSZLK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.3, ALogP 1.97, HBA 4, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): CC(N=C(S)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KMFOWMZNQZGALG-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 351.56, ALogP 2.8, HBA 3, HBD 2, PSA 36.86, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1
InChIKey: GNFJTRBLUFVMGS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1
InChIKey: SAGYMJMERBAYPA-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 358.4, ALogP 4.46, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: SVDUYLJULSXDKI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.26, ALogP 3.8, HBA 3, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccccn1)C2
InChIKey: DHWRTJZCKSUJII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.29, ALogP 2.26, HBA 4, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): N#C/C(C(=O)NCc1ccccc1)=C1/N=C(NC(=O)c2ccco2)c2ccccc21
InChIKey: ZKTDZLWZNGWASN-ZZEZOPTASA-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 396.41, ALogP 3.02, HBA 5, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1
InChIKey: DEUZIIAHZGMNLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.56, ALogP 3.04, HBA 8, HBD 1, PSA 98.58, QED 0.35
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1cnccn1
InChIKey: CUDFIWPXLPAOFN-ZSOIEALJSA-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 423.28, ALogP 3.25, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1
InChIKey: XPUBUHIUUWTNML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.45, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CC(Cc1ccccc1)C(=O)NCc1ccncc1
InChIKey: JMWMCGRDMGWQSL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.33, ALogP 2.58, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: UCXFZCYGDIJXGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.49, ALogP 2.51, HBA 6, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCC4)c1N
InChIKey: YIQALKFLIBWQFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.39, ALogP 2.12, HBA 8, HBD 1, PSA 95.92, QED 0.74
Compound (SMILES): CNC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: CAIBJUQZYIDGTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.5, ALogP 3.52, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1
InChIKey: KGSRYOUTAFUTIJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 879.73 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.45, ALogP 3.08, HBA 8, HBD 0, PSA 80.98, QED 0.63
Compound (SMILES): CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12
InChIKey: KSIZMUBFKCWQRO-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 344.23, ALogP 3.82, HBA 5, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2
InChIKey: JZQBYBFYKNHICU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.52, ALogP 2.71, HBA 8, HBD 1, PSA 91.68, QED 0.43
Compound (SMILES): O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1
InChIKey: SJAVSGRPTJXTFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.32, ALogP 3.63, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1
InChIKey: HRYLDWKEYKUHNT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.3, ALogP 2.82, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1
InChIKey: MFRUPSPDHMUJND-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.53, ALogP 3.24, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): CC1(C)C(=O)OC(c2c(F)c(F)c(F)c(F)c2F)C2(CCCCC2)C1=O
InChIKey: LJAQTGKCFCYCJV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.32, ALogP 4.53, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): CC(NCc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: OHDYUGCPIPXRLL-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 305.31, ALogP 1.24, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1
InChIKey: OYXNTGKDPMTGOV-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 424.5, ALogP 3.46, HBA 5, HBD 0, PSA 77.3, QED 0.64
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cccc(F)c1
InChIKey: OXGMICTZZCSSFC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.29, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: SGXQKRKDJKZDNF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.3, ALogP 3.01, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIKey: QPXDCSBPVLLSLU-CMDGGOBGSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.38, ALogP 3.76, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: OKPAWUKVLZNBPS-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 342.34, ALogP 3.01, HBA 8, HBD 0, PSA 112.02, QED 0.29
Compound (SMILES): CSC(=NC1CCCCC1)NS(=O)(=O)c1ccccc1
InChIKey: WGZMWLLNBNQZSZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.46, ALogP 3.02, HBA 4, HBD 1, PSA 58.53, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)COc2cccc(C)c2)CC1
InChIKey: RZRRMAQMZRJHCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 2.1, HBA 5, HBD 1, PSA 80.23, QED 0.84
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ANHCSBRBPQQMSS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.33, ALogP 3, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12
InChIKey: MRMNPBZNWGJQEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.39, ALogP 4.27, HBA 7, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): Cc1cccc(N2C(=O)CCC2=O)n1
InChIKey: VZPGOAHLWDOURV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 190.2, ALogP 1.04, HBA 3, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: YOAILMBAVHDARE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.49, ALogP 3.67, HBA 5, HBD 1, PSA 68.4, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2F)oc1N1CCCCC1
InChIKey: JUCSIFZNOGBBAE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 404.44, ALogP 4.44, HBA 5, HBD 0, PSA 63.41, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)S(C)(=O)=O)c1C
InChIKey: CDFKWRVIHPLOSQ-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 378.49, ALogP 2.81, HBA 4, HBD 1, PSA 79.47, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CO)(CC3CCCCO3)CC2)cc1
InChIKey: CWMRNUXSXVHIGM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.59, ALogP 3.71, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): O=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O
InChIKey: VDONZZNIGLJOJG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 1.83, HBA 6, HBD 0, PSA 57.92, QED 0.68
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3cccs3)C(S)=NCC3CCCO3)cc2c1
InChIKey: HGJBNLZUDJOUHP-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 441.62, ALogP 5.09, HBA 5, HBD 2, PSA 57.95, QED 0.32
Compound (SMILES): COCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
InChIKey: SWVYLRRYUDWUCX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.59, ALogP 4.19, HBA 7, HBD 1, PSA 80.48, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: ORKXGFFLYMYZNH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2720 nM (pChEMBL 5.565000057220459)
Descriptors: MW 412.45, ALogP 2.07, HBA 6, HBD 1, PSA 105.02, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIKey: WNIVKEQGORVYEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 2.96, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)CC3OC312
InChIKey: FJCQSIDXADHVFH-AOAFXCOZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.45, ALogP 1.94, HBA 5, HBD 2, PSA 87.13, QED 0.74
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HYGFOSSEOLDFFH-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.39, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCC(CC)NCc1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: BZLYZFLWPZLMRV-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.33, ALogP 3.45, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): Clc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: YXVGPSQAIBDQJD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: BWEOORAOMZGAAD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.82, ALogP 5.16, HBA 4, HBD 1, PSA 54.71, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(F)cc1
InChIKey: UNBOCLAKRNOBLY-CCEZHUSRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.47, ALogP 4.08, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)CCn1c(=O)c2cccnc2n(CC(=O)Nc2ccc(F)cc2)c1=O
InChIKey: UCXHWXSCXDTCEF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.41, ALogP 2.38, HBA 6, HBD 1, PSA 85.99, QED 0.71
Compound (SMILES): CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1
InChIKey: CIWSPXZOMFTVGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 3.76, HBA 7, HBD 1, PSA 87.48, QED 0.69
Compound (SMILES): Cc1cccc(NC(S)=NC(C)(C)CC(C)(C)C)c1
InChIKey: LNVOBPBBPXVNHP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.47, ALogP 4.91, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1ccc2c(c1)OCO2
InChIKey: MBJJYNNOJXXTKM-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 399.42, ALogP 3.23, HBA 5, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc32)cc1
InChIKey: UWFBHCGZFAIGIE-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.65, ALogP 5.38, HBA 6, HBD 0, PSA 68.31, QED 0.44
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: HOOMORNUYYVVKV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.57, ALogP 3.71, HBA 9, HBD 1, PSA 92.43, QED 0.38
Compound (SMILES): CCC(=O)N[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIKey: RCYLUNPFECYGDW-SJLPKXTDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1cccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)c1
InChIKey: NHCLEZRHPXVWMV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.41, ALogP 2.58, HBA 6, HBD 0, PSA 63.16, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCCC3)no1
InChIKey: YYWRQNSDIUABGH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.28, ALogP 2.49, HBA 5, HBD 1, PSA 81.16, QED 0.84
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: YBHKNPOLPRIBBG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.33, ALogP 2.88, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: FOXJUQSSEUCSAG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.38, ALogP 2.25, HBA 5, HBD 0, PSA 55.15, QED 0.84
Compound (SMILES): CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O
InChIKey: HYSJPKNMAAMTAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.57, ALogP 4.31, HBA 9, HBD 2, PSA 111.61, QED 0.3
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1
InChIKey: FOYCDMJDYQJTAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 5.15, HBA 4, HBD 0, PSA 21.06, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O
InChIKey: RFXLAFBMVCLYPX-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 303.31, ALogP 1.68, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)Oc1cccc(C(F)(F)F)c1
InChIKey: FHSADRSAANPXEL-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 388.27, ALogP 4.68, HBA 4, HBD 0, PSA 44.12, QED 0.37
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccc(Cl)cc3)c(=O)c2cc1OC
InChIKey: HKNRRLBBDIXURZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 431.88, ALogP 2.46, HBA 6, HBD 2, PSA 102.42, QED 0.57
Compound (SMILES): CCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC)cc12.Cl
InChIKey: FXRYSXJAPVQKBN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 440.38, ALogP 3.56, HBA 6, HBD 1, PSA 55.73, QED 0.45
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(SC)cc2)s1.[Cl-]
InChIKey: MUCXVQDEUPMVNL-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.58, ALogP 5.87, HBA 5, HBD 1, PSA 38.03, QED 0.31
Compound (SMILES): CN(C)c1ccc(P(=O)(Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIKey: MGNIKYAMBTUHBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 515.53, ALogP 4.24, HBA 7, HBD 2, PSA 117.05, QED 0.26
Compound (SMILES): Br.CC1(C(=O)CSc2nc[nH]n2)CCC(=O)O1
InChIKey: KUXJGZBDHZOAKH-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 241.27, ALogP 0.56, HBA 6, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(COCC(F)(F)F)o1
InChIKey: KHULSHGRJAONSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.72, ALogP 3.94, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): Oc1nc(Nc2ccccc2)cc2ccccc12
InChIKey: UZQIOQVHUUAJOZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 236.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1
InChIKey: ZOCLCHCTCRKWNE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.51, ALogP 3.63, HBA 10, HBD 0, PSA 96.95, QED 0.36
Compound (SMILES): Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: SOWWXJQFIFQBAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.53, ALogP 4.34, HBA 5, HBD 0, PSA 36.67, QED 0.51
Compound (SMILES): Cc1ccn2cc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)nc2c1
InChIKey: JDKFIRKZGFSXGM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.11, HBA 4, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): CCCCC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: WHIPBHJGDJPYIC-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 355.46, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1F)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: WVYOMKWPPCQJDQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.43, ALogP 2.87, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)Nc1nc2ccccc2s1
InChIKey: QABHXWMGVKPZJC-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 316.38, ALogP 2.98, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(C(C)Nc2ccc([N+](=O)[O-])cn2)c1
InChIKey: GMQQKQSWIXABJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 3.47, HBA 4, HBD 1, PSA 68.06, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: WULDKQZVXFLOMW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.47, ALogP 2.89, HBA 8, HBD 0, PSA 79.65, QED 0.35
Compound (SMILES): O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccccc4)C(=O)C23)=C(O)c2ccccc21
InChIKey: HWRDKBQDANQECX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.44, ALogP 3.55, HBA 6, HBD 1, PSA 99.93, QED 0.63
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: RHCINXONPOSNOD-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 436.58, ALogP 4.54, HBA 6, HBD 1, PSA 67.35, QED 0.52
Compound (SMILES): CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c1ccco1.Cl
InChIKey: POORCJLFSAODSV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.41, ALogP 2.64, HBA 5, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): Cc1nc(COC(=O)c2cc(O)c3ccccc3c2O)cs1
InChIKey: FVZIEJLGRLIWGL-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 315.35, ALogP 3.37, HBA 6, HBD 2, PSA 79.65, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCOCC2)cc1
InChIKey: SFRHEPWSECCNMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.5, ALogP 1.67, HBA 5, HBD 0, PSA 76.15, QED 0.76