lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1
InChIKey: JNCFWNNDWNMMKX-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 447.51, ALogP 3.4, HBA 5, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)Nc3nncn32)cc1
InChIKey: KSYPNTQQWJUKCB-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 271.28, ALogP 1.11, HBA 5, HBD 2, PSA 88.91, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1
InChIKey: ZNZUODPKZHQOOI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.54, ALogP 3.78, HBA 7, HBD 0, PSA 59.31, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C
InChIKey: WYPKFYTWTHDTTB-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 326.4, ALogP 3.55, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)NCc3ccco3)C2)c1
InChIKey: FLOVLUQIVWNEBW-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 330.34, ALogP 2.11, HBA 6, HBD 1, PSA 82.29, QED 0.88
Compound (SMILES): Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIKey: NWCLYURCWSIPSZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.21, ALogP 2.36, HBA 5, HBD 1, PSA 91.28, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1cccc(C(=O)O)c1
InChIKey: JVBIRLVMIFBNBF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.3, ALogP 4.59, HBA 3, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): O=C(OCc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: ZCWPXCUKVIBHQU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.35, ALogP 3.81, HBA 6, HBD 0, PSA 81.91, QED 0.42
Compound (SMILES): CC(=O)c1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1
InChIKey: LNLYLQCNEVJCPJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.35, ALogP 4.05, HBA 4, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NC)cc1
InChIKey: JBILMYYIQJRUAV-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 316.32, ALogP 1.2, HBA 5, HBD 3, PSA 113.18, QED 0.72
Compound (SMILES): CCOc1ccc(-n2nc(C(=O)N3CCN(CC)CC3)c3ccccc3c2=O)cc1
InChIKey: SKZVFZOPOQSMQS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.49, ALogP 2.56, HBA 6, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: KWZCGVHYBVWGGP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.74, ALogP 2.78, HBA 4, HBD 3, PSA 113.37, QED 0.57
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCC3CCCO3)c3cccc1c23
InChIKey: LFWMTORGXHLWHR-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 332.38, ALogP 1.86, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: ASNGULRVFUGOMP-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 457.55, ALogP 2.09, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: OKULZUFJSDIYHC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 0, PSA 83.72, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: ZHVKQRSPCUAPAK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.84, ALogP 3.5, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2O)C1
InChIKey: QARQYDLAFMZYSL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.35, ALogP 2.12, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: LRIBZADJENKKPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.63, ALogP 2.48, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: OYZIARHZUUOVRK-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 472.56, ALogP 4.88, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCN1CCN(CCOCCOc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: GESCEGAWIKYDEE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.4, ALogP 1.72, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCSCC2)CC1
InChIKey: SIJWYCVGHMXNCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 16710 nM (pChEMBL 4.78000020980835)
Descriptors: MW 375.58, ALogP 4.55, HBA 4, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Oc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIKey: MXVUIGNHFLJLJC-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 290.63, ALogP 2.99, HBA 5, HBD 2, PSA 70.93, QED 0.89
Compound (SMILES): CS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N
InChIKey: JNMNSFSYFYFBCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.29, ALogP -1.86, HBA 8, HBD 1, PSA 120.41, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: MCELMSQHTKQYLN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.85, ALogP 3.74, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2)no1)Nc1cccnc1
InChIKey: NNDPRNSFRNDCEU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.91, QED 0.76
Compound (SMILES): COCC(=O)N(C)c1nnc(-c2cnc(C)cn2)s1
InChIKey: SWRKOIXWIFRIRS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 279.33, ALogP 0.91, HBA 7, HBD 0, PSA 81.1, QED 0.83
Compound (SMILES): COc1cccc(-c2noc(-c3cccs3)n2)c1
InChIKey: NWPANAJPHRXMQR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.3, ALogP 3.47, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(C(CCc2ccc(C)o2)NC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: IVJLXXWAGHTOIS-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 424.5, ALogP 5.11, HBA 5, HBD 2, PSA 81.96, QED 0.5
Compound (SMILES): COCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIKey: UXJIBAOCKSHNQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.52, ALogP 2.67, HBA 7, HBD 1, PSA 102.24, QED 0.39
Compound (SMILES): Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIKey: IPAPBEVSLJYYJQ-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 474.56, ALogP 4.11, HBA 5, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: VWFROOXODCBUMF-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 340.4, ALogP 1.08, HBA 5, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FSRUHDZUPSDNLS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.43, ALogP 3.29, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)C2CCCCC2)n1
InChIKey: DMFWWHOSYWOMMW-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 224.33, ALogP 2.97, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cnc(C)cn2)cc1
InChIKey: WHVKAYHWJWOHHK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.48, ALogP 3.42, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)nc2S)cc1
InChIKey: KNTRTQJGFCKVTM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.45, ALogP 4.24, HBA 6, HBD 1, PSA 45.51, QED 0.67
Compound (SMILES): COP(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIKey: FBRJHTXSGSICMA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 316.29, ALogP 3.68, HBA 4, HBD 0, PSA 60.44, QED 0.58
Compound (SMILES): CC1(C)Oc2ccccc2OC1(O)c1ccc2ccccc2n1
InChIKey: BRSRMBIRKVDRSC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.35, ALogP 3.63, HBA 4, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): O=C(CCCc1ccccc1)NCCC1=CCCCC1
InChIKey: YEGACLKTWWCSJM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.4, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nc3ccc4ccccc4c23)cc1OC
InChIKey: QGRKLIDDUPCAJK-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 359.38, ALogP 4.77, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): C=C(C)Cn1c(NCCC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BHJVAILKZINIOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.36, ALogP 0.83, HBA 7, HBD 1, PSA 73.85, QED 0.83
Compound (SMILES): CCOc1ccc(Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: WKBBLMWTMDBNBU-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 365.44, ALogP 3.18, HBA 6, HBD 2, PSA 95.06, QED 0.7
Compound (SMILES): COc1cc(C(=O)NCCCc2ccccc2)cc(OC)c1OC
InChIKey: KZQCSTIQNWGHLE-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 329.4, ALogP 3.08, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)c2c1
InChIKey: YWFLWLKDSWNFJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  628.03 nM (pChEMBL 6.202000141143799)
Descriptors: MW 442.61, ALogP 4.59, HBA 4, HBD 0, PSA 39.68, QED 0.59
Compound (SMILES): CCC(C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1
InChIKey: IQPMMRNRUZCDGB-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 303.79, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: WORFIAYAIJPLPO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.94, ALogP 3.83, HBA 7, HBD 1, PSA 118.54, QED 0.57
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1cccc(OC(F)(F)F)c1
InChIKey: MPPBMGVBKVMUMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.38, ALogP 2.19, HBA 5, HBD 2, PSA 83.81, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC(C)c1ccncc1
InChIKey: MNSKNBLSUKAVPG-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.77, ALogP 3.63, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: AOPXEMVTRDRQPY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.41, ALogP 2.6, HBA 4, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: YEHCEZXUSLIKDU-UKTGLLKZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCc4ccccc4C3)cc2s1
InChIKey: CDNLHKQXMWPYDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 2.47, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21
InChIKey: LTVSJAQANUCADC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 3.77, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: PMBUBEHYVIXMKW-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 433.89, ALogP 2.88, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): CCn1cc(C(=O)NC2CCCCCC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: UDYUIZCTABUGKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 3.49, HBA 5, HBD 1, PSA 69.56, QED 0.82
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C#N)c1-c1ccccc1
InChIKey: YAQGELUEAAFFDA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.4, ALogP 4.85, HBA 3, HBD 1, PSA 52.89, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1
InChIKey: RBOZTPBFOKENOB-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 326.46, ALogP 1.94, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(Cl)c1Cl
InChIKey: ZYRXEUSFTYPCKB-FQEVSTJZSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 517.39, ALogP 3.25, HBA 7, HBD 2, PSA 120.03, QED 0.52
Compound (SMILES): Cc1cc2nsnc2c(S(=O)(=O)N2CCN(C)CC2)c1C
InChIKey: ZGHNNSFCEHBVMN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.45, ALogP 1.24, HBA 6, HBD 0, PSA 66.4, QED 0.83
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1
InChIKey: QBPNMKUZSYLVCR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.76, ALogP 2.25, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): O=C1CCCCN1CCC(=O)N1CCCC(Nc2ccccc2)C1
InChIKey: POBMZBFWGBUDPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.44, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(NCc3ccc4c(c3)OCO4)sc2Cl)cc1
InChIKey: BCAASDANJYTVPZ-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 422.92, ALogP 4.28, HBA 7, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: NPPOLEHTBKGUGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.42, ALogP 3.69, HBA 6, HBD 1, PSA 115.61, QED 0.49
Compound (SMILES): Fc1ccc(F)c(C2=NN=C(NCC3CCCO3)SC2)c1
InChIKey: VNGAZOFVHMCQPP-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 311.36, ALogP 2.54, HBA 5, HBD 1, PSA 45.98, QED 0.93
Compound (SMILES): CCOCc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: YPJYXSUGINSAOG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.36, ALogP 2.02, HBA 9, HBD 1, PSA 133.55, QED 0.45
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3nc(O)c(O)nc3c2)cc1Cl
InChIKey: KFEMVDRPQHMSGA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.8, ALogP 2.8, HBA 6, HBD 3, PSA 112.41, QED 0.66
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)c1ccccc1
InChIKey: DTIIYDNFLJTHBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.2, ALogP 1.46, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=S)NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: IISFDXWADSHUFD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.48, ALogP 3.52, HBA 6, HBD 2, PSA 80.57, QED 0.63
Compound (SMILES): CC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: UZNDFGQRLICKFG-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 327.77, ALogP 3.27, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DQLGXAYUAURASJ-VAWYXSNFSA-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 350.42, ALogP 2.56, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): Oc1ccccc1C1CC(c2cccs2)=NC(c2ccc(Cl)cc2)N1
InChIKey: SCQGDCCLCYBHMY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.89, ALogP 5.33, HBA 4, HBD 2, PSA 44.62, QED 0.66
Compound (SMILES): Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: VPLAWTUHLLFFFO-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.6, ALogP 5.8, HBA 2, HBD 0, PSA 20.95, QED 0.28
Compound (SMILES): CCOC(=O)Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RMTGWWXYZKUNDE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 530.63, ALogP 1.9, HBA 10, HBD 0, PSA 94.6, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: DILPMLYWQJPNLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.81, ALogP 2.75, HBA 5, HBD 1, PSA 109.62, QED 0.63
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2
InChIKey: RJEYLKMGHWEFMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.39, ALogP 3.64, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)n(-c4ccccc4)c2SC31
InChIKey: ZQDILCLXKJGWQQ-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 532.64, ALogP 3.85, HBA 7, HBD 1, PSA 96.68, QED 0.5
Compound (SMILES): CN1CCC(N(C)C(=O)CCc2nc(O)c3ccccc3n2)CC1
InChIKey: QTZNRBYAOHYIMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.42, ALogP 1.82, HBA 5, HBD 1, PSA 69.56, QED 0.93
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC12CCCC2
InChIKey: ULPJMEIMKJVODV-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 278.74, ALogP 3.15, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)C(=O)Nc1ccccc1C
InChIKey: CURRJRVNHCZZST-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.32, ALogP 2.88, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)oc1ccccc12
InChIKey: UZIWALKNAMUUIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.48, ALogP 3.55, HBA 6, HBD 1, PSA 78.68, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc2c(s1)CCCCC2
InChIKey: VITBQDILNISYGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.49, ALogP 4.11, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccccc1N=C(S)N1CCN(Cc2ccccc2)CC1
InChIKey: IVJLOVDVLQOPPF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.48, ALogP 3.73, HBA 2, HBD 1, PSA 18.84, QED 0.53
Compound (SMILES): COc1ccc2nc(NC(=O)NC3CCCCC3)sc2c1
InChIKey: VNNJQNCLVLTUOJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.4, ALogP 3.76, HBA 4, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): COc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)cc(OC)c1OC
InChIKey: WMXCROUICPWLPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.58, ALogP 3.27, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\CCCCC2=O)cc1
InChIKey: GIIPQKDSEMIYBO-OUKQBFOZSA-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 388.45, ALogP 2.72, HBA 7, HBD 2, PSA 110.28, QED 0.73
Compound (SMILES): C=CCc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1O
InChIKey: SMXOWEBIHZGJJH-UXBLZVDNSA-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 290.34, ALogP 1.47, HBA 4, HBD 3, PSA 70.59, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1Cc1ccccc1F
InChIKey: ZUIDXENKQIXGAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.16, ALogP 3.87, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1
InChIKey: LOHIOSJEJYGYGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.42, ALogP 4.34, HBA 6, HBD 0, PSA 54.37, QED 0.67
Compound (SMILES): CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: OFAAKOCPGDHDPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.79, ALogP 3, HBA 5, HBD 1, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2ccccc2C)cc1
InChIKey: XTUQPZVMYONMDQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 4.13, HBA 4, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NN3CCCCC3c3cccnc3)C(=O)NC2=S)cc1
InChIKey: LYPRZQFFNFKLBW-JXAWBTAJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.53, ALogP 2.75, HBA 6, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CCCCN1CC(C(=O)NCc2ccc(C)cc2)CC1=O
InChIKey: DQDQEFNNBMLYSY-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.39, ALogP 2.26, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CNC2CCCc3ccccc32)cc1.Cl
InChIKey: ZBRADWIVPYYDQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.48, ALogP 4.59, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(-n2cc(CN[C@H]3CCCCNC3=O)c(-c3cccc(F)c3)n2)cc1
InChIKey: MTTAOBGPKJSZFX-NRFANRHFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 3.45, HBA 5, HBD 2, PSA 68.18, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1
InChIKey: AHIJWFSPPBWRGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.6, ALogP 3.44, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O
InChIKey: BWGFZZHEFHFUHB-HGPNYFESSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.52, ALogP 4.8, HBA 7, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cnc3sccn3c2=O)n1
InChIKey: BLASLMNCJXZFBN-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 301.33, ALogP 1.42, HBA 7, HBD 1, PSA 89.25, QED 0.77