lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1SCC(=O)NCC1CCCO1
InChIKey: SNSVZOOZFVXYGS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.46, ALogP 2.27, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2
InChIKey: JQYLIGHHVGCTPR-BPNDGJTPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.52, ALogP 3.49, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)C1CC2CCCC(C1)C2=O
InChIKey: XABIPHSQGXBOJF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.36, ALogP 2.7, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CSC(=NS(=O)(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1
InChIKey: RXWYXPLYWSMJAN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.55, ALogP 3.1, HBA 6, HBD 1, PSA 71, QED 0.63
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PYIIRKHMTUYKJM-GXDHUFHOSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 287.32, ALogP 3.3, HBA 3, HBD 1, PSA 69.54, QED 0.74
Compound (SMILES): COc1ccc(N=Nc2ccc(N)nc2N)cc1
InChIKey: ZYFQLPWMMMZNRY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.27, ALogP 2.67, HBA 6, HBD 2, PSA 98.88, QED 0.81
Compound (SMILES): Cc1ccc2cccnc2c1N
InChIKey: LOVKAXWPSDVFJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): COC(=O)c1ccn(Cc2ccccc2Cl)n1
InChIKey: IMHCWJARTHICDQ-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 250.69, ALogP 2.37, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc12
InChIKey: VHLJWYRNMNDTPV-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 405.5, ALogP 3.83, HBA 5, HBD 0, PSA 54.9, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1.Cl
InChIKey: PMCGZOZDGKCHDY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.42, ALogP 3.29, HBA 3, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: RWAZSUHHJMXJSR-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 422.45, ALogP 4.05, HBA 8, HBD 0, PSA 98.62, QED 0.42
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: RWPZHOVOCHFJTH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.84, ALogP 3.75, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Nc1nc(COc2ccccc2)cs1
InChIKey: OAQVZJWKWGNLRJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 206.27, ALogP 2.3, HBA 4, HBD 1, PSA 48.14, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCC(c2ccco2)N2CCCC2)cc1
InChIKey: HSQLSPXKFVHSIA-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 357.48, ALogP 4.02, HBA 4, HBD 2, PSA 57.84, QED 0.35
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: SYIFRDFPEPSQCR-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 405.41, ALogP 4.22, HBA 6, HBD 1, PSA 93.12, QED 0.45
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: LURCMLOODFFSRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 1.67, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O
InChIKey: XDEXCWCSTSBFGI-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 437.54, ALogP 2.12, HBA 5, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): CC(=O)N(Cc1cccnc1)c1nc2c(C)cc(C)cc2s1
InChIKey: GWRAMOMBTLWFJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.41, ALogP 3.86, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIKey: TWOXIZRBEBZPRL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.32, ALogP 2.87, HBA 6, HBD 0, PSA 60.26, QED 0.63
Compound (SMILES): CCOc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ICHGOBUCTMVHLX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.41, ALogP 3.18, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N
InChIKey: SRHTVXRBPHUEGQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.09, HBA 4, HBD 1, PSA 71.93, QED 0.93
Compound (SMILES): CN(C)N=C(S)NC1(C)CCS(=O)(=O)C1
InChIKey: GMULNAYGEDNCML-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.38, ALogP -0.08, HBA 4, HBD 2, PSA 61.77, QED 0.31
Compound (SMILES): COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: YIQJYGJDOYPHQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.66, ALogP 4.5, HBA 9, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCC3
InChIKey: UUCMEPCCCQXJEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.37, ALogP 2.01, HBA 6, HBD 1, PSA 63.92, QED 0.79
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
InChIKey: PQPWKQHDJXKOEX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.45, ALogP 3.77, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): Cc1ccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: XHKXHQFQWNLMAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 553.66, ALogP 4.64, HBA 5, HBD 2, PSA 114.71, QED 0.36
Compound (SMILES): COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)=O)cc3)nc12
InChIKey: IFEZMZXFNUSJBW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.52, ALogP 4.76, HBA 7, HBD 0, PSA 81.62, QED 0.38
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: KINYBQMCDVGRKA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 6906 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.49, ALogP 2.4, HBA 8, HBD 1, PSA 110.18, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2n1
InChIKey: JHFSCODFHNZLRH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.4, ALogP 4.8, HBA 5, HBD 0, PSA 62.51, QED 0.45
Compound (SMILES): CSCCCN=C(S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: CHFUBVPGIZWXSM-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 441.57, ALogP 3.05, HBA 4, HBD 1, PSA 52.98, QED 0.32
Compound (SMILES): CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: WTFFOPBKERECEK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.49, ALogP 2.13, HBA 6, HBD 2, PSA 117.47, QED 0.52
Compound (SMILES): CC(C)CN=C(S)N(CCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: VWKHNJNQFADVAQ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.56, ALogP 3.02, HBA 6, HBD 2, PSA 70.42, QED 0.41
Compound (SMILES): COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC
InChIKey: QJYJKKXYHKRBKK-AATRIKPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.77, ALogP 4.39, HBA 5, HBD 0, PSA 61.56, QED 0.39
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2Br)cc2oc3ccccc3c21
InChIKey: AJHISXHLIWFETN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.27, ALogP 5.1, HBA 3, HBD 1, PSA 47.17, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)c1cnc2sccn2c1=O
InChIKey: IMPAMTMRYWLXPW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.29, ALogP 1.28, HBA 6, HBD 1, PSA 76.61, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCOCC1
InChIKey: QTROOPIDMCZQBL-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 293.32, ALogP 2.3, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO
InChIKey: LUUUARBSUWGBDK-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 296.39, ALogP -1.11, HBA 5, HBD 2, PSA 106.53, QED 0.44
Compound (SMILES): CCCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1
InChIKey: ABEGEZWDEVDBPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 3324 nM (pChEMBL 5.478000164031982)
Descriptors: MW 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BKNCPHNRWRSOTI-JZIVADLGSA-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 688.8, ALogP 6.16, HBA 6, HBD 1, PSA 96.87, QED 0.19
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2csc(C)n2)c(O)c1
InChIKey: MTSLOLSRLVTHLM-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 287.34, ALogP 3.22, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2F)N2CCc3ccccc32)cc1
InChIKey: CWWBIFPZNMZRNE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.5, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1
InChIKey: MFFDGYMEWSFORA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.4, ALogP 3.91, HBA 8, HBD 1, PSA 112.55, QED 0.47
Compound (SMILES): COCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: WRZBCZFMZNBEBF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.33, ALogP 1.84, HBA 6, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): CCn1cc(CNC(=O)CCc2nnc(CCC3CCCCC3)o2)cn1
InChIKey: NJDCGRUYXUBUIO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.47, ALogP 3.05, HBA 6, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): O=C(c1cccc(C(=O)N(c2ccccn2)C2CCCCC2)c1)N(c1ccccn1)C1CCCCC1
InChIKey: GFMOZPMHGVTGCW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.63, ALogP 6.44, HBA 4, HBD 0, PSA 66.4, QED 0.41
Compound (SMILES): C=CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1
InChIKey: DOWFLIQVTNMUAG-ATVHPVEESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.43, ALogP 3.75, HBA 5, HBD 0, PSA 54.79, QED 0.61
Compound (SMILES): O=C(CSc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZNSZWMVFRGMPMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.43, ALogP 3.96, HBA 3, HBD 0, PSA 29.96, QED 0.79
Compound (SMILES): COC(=O)c1cccc(Nc2c(-c3ccc(O)c(OC)c3)nc3[nH]cnn23)c1
InChIKey: BFTLIXUHMGOFSO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.38, ALogP 2.97, HBA 8, HBD 3, PSA 113.77, QED 0.46
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1
InChIKey: SNSMHFATIROEEI-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 = 10 nM (pChEMBL 8)
Descriptors: MW 329.41, ALogP 3.78, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1
InChIKey: CLLPXGLSNMQJCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 92.43, QED 0.65
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIKey: NPZNJYWZTLCDLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 2.89, HBA 6, HBD 1, PSA 80.38, QED 0.72
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN1CCCN(Cc2cc(C)ccc2C)S1(=O)=O
InChIKey: VZPASLDXQYPDRT-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.57, ALogP 2.87, HBA 5, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): CC(C)(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccccc1
InChIKey: SXCMNKSDLJDFTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.85, ALogP 5.16, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1
InChIKey: ZOPRVVUWGDRNHV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.38, ALogP 3.09, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
InChIKey: QKIKATJBNXMAAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.59, ALogP 3.14, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)cc1
InChIKey: NCQZJEDLICFVLR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 4.04, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
InChIKey: PRICCHQLWAAKIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.43, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(C1CC1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIKey: ZTUUOICUECUANS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.37, ALogP 2.63, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1
InChIKey: BMABYZYGCDWTCQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.54, ALogP 2.32, HBA 7, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccccc2C)n1
InChIKey: SOEOEDRHZNKVSO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.4, ALogP 3.49, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1)N1CCCCC1
InChIKey: PONVOGAQKAFMKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.63, ALogP 3.6, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): CCCOc1cccc(OCCSc2nc(C)cc(O)n2)c1
InChIKey: NUOMHWKOXYZVIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.41, ALogP 3.45, HBA 6, HBD 1, PSA 64.47, QED 0.46
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21
InChIKey: IPVIMXODZXLDKF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.49, ALogP 2.47, HBA 7, HBD 0, PSA 106.11, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1NNC(=O)Nc1c([N+](=O)[O-])c(C)nn1C
InChIKey: GOVQDJGMGYRYDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.76, ALogP 2.75, HBA 6, HBD 3, PSA 114.12, QED 0.59
Compound (SMILES): CCN1C(=O)C(=C(O)CC2NCCc3ccccc32)C(=O)N(CC)C1=S
InChIKey: AAOKNWAIIJNJIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.48, ALogP 2.07, HBA 5, HBD 2, PSA 72.88, QED 0.37
Compound (SMILES): COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1
InChIKey: SWTAOWLESJFNLB-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 449.54, ALogP 3.03, HBA 7, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): CCOCCCN=C(S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: PENXDAMCASPCMY-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 390.58, ALogP 3.64, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): CC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1
InChIKey: BLHDTATYKOMPBW-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 297.44, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21
InChIKey: OAWCRECEZXIYTQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 497.51, ALogP 3.94, HBA 8, HBD 1, PSA 104.7, QED 0.39
Compound (SMILES): COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DVFOCCQHCXEVST-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.5, ALogP 3.73, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O
InChIKey: QPFSDFFLHBYCIJ-NPDFUIFFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.44, ALogP 3.62, HBA 5, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): Cc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2C2CCCC2)cc1
InChIKey: SDSOMZDHRWCFFP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.52, ALogP 4.23, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cl.O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OVLOXLGKPSIXJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.95, ALogP 3.23, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1
InChIKey: LUHJHEYBVZADCJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.54, ALogP 3.44, HBA 5, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: KTQLQQCBMXSAIR-CPNJWEJPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.45, ALogP 4.02, HBA 6, HBD 2, PSA 119.8, QED 0.31
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: FHYSENNAGROFEP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 432.32, ALogP 3.96, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1
InChIKey: HKBBRGVRPBTDEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.73, ALogP 3.12, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CNc1cc(-n2nc(C)cc2-c2ccccc2)ncn1
InChIKey: HKZDGMHSXKWEHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.32, ALogP 2.68, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1cnccn1
InChIKey: FTANIZTXWAGKKK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 293.67, ALogP 2.4, HBA 6, HBD 0, PSA 95.22, QED 0.49
Compound (SMILES): CC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: DLQVOIFYJQATMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.74, ALogP 3.85, HBA 3, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2F)NC(=O)NC1C
InChIKey: JMFVYEJZJZUHHX-CMDGGOBGSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 362.36, ALogP 1.9, HBA 5, HBD 2, PSA 93.73, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1OC
InChIKey: KSJUOOFNRNHBJM-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 356.4, ALogP 2.59, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccs1
InChIKey: PTZSACGIMBRBRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 3.08, HBA 7, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIKey: USEFYDNXLVPOKB-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.39, ALogP 2.07, HBA 7, HBD 0, PSA 71.7, QED 0.86
Compound (SMILES): CC(/C=C/c1ccc(Cl)o1)=C\C(=O)O
InChIKey: CMGZBBDULSFUFW-BLWKUPHCSA-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 212.63, ALogP 2.98, HBA 2, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CCOc1ccccc1-c1noc(CCC(=O)Nc2cccnc2)n1
InChIKey: YKUPOEKEAKHGRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.37, ALogP 3.1, HBA 6, HBD 1, PSA 90.14, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCNCC1
InChIKey: DHDNZVYHASSKPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 0.05, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: ZWLWJOBPJFMYHD-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 391.45, ALogP 2.35, HBA 6, HBD 1, PSA 98.77, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1
InChIKey: WQLAMMJZVNGEKU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 408.33, ALogP 4.68, HBA 5, HBD 1, PSA 85.97, QED 0.66
Compound (SMILES): CCn1c(S)nnc1Cc1ccccc1
InChIKey: GMKFDKUHIRAVBS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 219.31, ALogP 2.18, HBA 4, HBD 1, PSA 30.71, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1
InChIKey: GINDALYHICMUNF-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 264.23, ALogP 2.44, HBA 5, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1
InChIKey: AOFMKFMSIIZCDJ-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 444.56, ALogP 4.7, HBA 6, HBD 2, PSA 80.48, QED 0.47
Compound (SMILES): CC(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2C
InChIKey: YTPZPSUHAAWQFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.28, ALogP 2.61, HBA 4, HBD 0, PSA 48.3, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1
InChIKey: GRSWDZFYUJSJPS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.44, QED 0.85