lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c2c1CCCC2
InChIKey: CGAFUKHGBRRBDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.43, ALogP 4.3, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CC(O)CNCCCOc1cccc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIKey: IBUILGYDIZDZBA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.29, ALogP 2.44, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2)cc1
InChIKey: JSIFDUAOMPCNMK-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 313.38, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COC(=O)C(Cc1cccc(C)n1)(c1ccccc1)c1ccccc1
InChIKey: KJJSYRYJTJRJJO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92465 nM (pChEMBL 4.033999919891357)
Descriptors: MW 331.42, ALogP 4.09, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)cc1
InChIKey: ZERNVEIBAJRATR-STZFKDTASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 11810 nM (pChEMBL 4.927999973297119)
Descriptors: MW 428.44, ALogP 4.03, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1
InChIKey: XKXNLENFDBVTDC-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 411.59, ALogP 1.97, HBA 5, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: IQVJEHXVGHGOKQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.3, ALogP 3.15, HBA 5, HBD 1, PSA 72.43, QED 0.78
Compound (SMILES): Cc1cc(C)c(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1C
InChIKey: XKNQROQLRABAHJ-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 424.57, ALogP 3.69, HBA 6, HBD 2, PSA 122.33, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1
InChIKey: KZMYMYZIBWUNDK-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.41, ALogP 2.36, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CC1CCCC(C)N1C(=O)C1CCCCC1
InChIKey: CFSVDFDJZBYXIZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 223.36, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CNC(SCc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: ADYXXNPYJZVSKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.39, ALogP 1.4, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: RSUNVBITOJEYPG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.56, ALogP 4.09, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCc2ccccc21
InChIKey: JBLVSDNOXZIPCF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 2.3, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: PSCDQAOHXZYSLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.85, ALogP 4.3, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): COC(=O)c1cccc(-n2cnnn2)c1
InChIKey: KBAUVVGYZQRNKV-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 204.19, ALogP 0.45, HBA 6, HBD 0, PSA 69.9, QED 0.66
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S
InChIKey: YLJLGINNNQCSMD-VIFPVBQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.29, ALogP 0.85, HBA 4, HBD 1, PSA 75.48, QED 0.5
Compound (SMILES): CC(C)(C)SCCNC(=O)COc1ccccc1
InChIKey: RRUJJBFXOATJBA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.39, ALogP 2.71, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCS(=O)(=O)NCCc1csc(-c2cccnc2)n1
InChIKey: SWERIVHDSRGASR-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 297.41, ALogP 1.69, HBA 5, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): CCN(CC(=O)Nc1ccccc1-c1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: JEXXVBQPAVICRW-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 412.49, ALogP 4.46, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): COc1ccc(N(C)C(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1
InChIKey: LZTJYQNYIOZDEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.87, ALogP 5.39, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: SMWSZVWWMZXBBU-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.51, ALogP 1.87, HBA 5, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C
InChIKey: WXZRIDXMPBFFJL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.36, ALogP 1.29, HBA 5, HBD 1, PSA 77.4, QED 0.84
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: WUYVBSRCBSYWEE-UITAMQMPSA-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 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): Br.Cc1ccc(C(=O)CN(Cc2ccccc2)C2=NCCS2)cc1
InChIKey: LVUOAEWHESMNEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.45, ALogP 3.78, HBA 4, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1cc(Cl)ccc1Cl)C2=O
InChIKey: ZOQLHFDIDRKDNM-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 335.15, ALogP 3.01, HBA 4, HBD 1, PSA 80.47, QED 0.64
Compound (SMILES): CN1/C(=C\C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)(C)c2ccccc21
InChIKey: DKXBRHMVHSKCKJ-QJOMJCCJSA-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 424.57, ALogP 4.36, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1
InChIKey: WDQMPWLUTRICDE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.53, ALogP 1.87, HBA 9, HBD 3, PSA 135.2, QED 0.48
Compound (SMILES): COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccccc2)cc1Cl
InChIKey: VUAUTLFOOFTVJG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.25, ALogP 4.9, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XKDDPOBSDPICRS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.51, ALogP 2.42, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1
InChIKey: OYAJGXDSVFXBGY-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 312.37, ALogP 2.36, HBA 6, HBD 0, PSA 65.53, QED 0.86
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1
InChIKey: GCZVQFBDFGPTRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.5, ALogP 1.99, HBA 7, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1
InChIKey: YPLKONBILYYUNS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.48, ALogP 2.2, HBA 7, HBD 2, PSA 101.78, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
InChIKey: UPXYZCGTGWVMIX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.5, ALogP 4.34, HBA 6, HBD 0, PSA 66.12, QED 0.43
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1
InChIKey: ZRBPFRLPQKSRGL-KAMYIIQDSA-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 330.41, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1
InChIKey: FQUXVQLJHCEMAB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 340.38, ALogP 2.63, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CCCCc1nnc(NC(=O)C(=O)OCC)s1
InChIKey: CNRKWZHQKDZCMD-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 257.31, ALogP 1.38, HBA 6, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): NNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12
InChIKey: PENBHWOMELFZCZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.75, ALogP 2.88, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): Cc1cc(OCC(=O)O)c2cccc(C)c2n1.Cl
InChIKey: VRSPUSDDHIRISQ-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 231.25, ALogP 2.32, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CCn1c(NCc2cc(OC)c(OC)c(OC)c2)nc2ccccc21.Cl
InChIKey: OQHDGSWSNRWUAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 3.69, HBA 6, HBD 1, PSA 57.54, QED 0.71
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1
InChIKey: DSZQXRBYEHQNKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.51, ALogP 3.87, HBA 6, HBD 0, PSA 96.88, QED 0.44
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2cc3c(s2)CCC(C)C3)c1C
InChIKey: CDAPYQPMGBZKAR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)n1
InChIKey: PQQYSVDAJVEREZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.48, ALogP 1.21, HBA 5, HBD 0, PSA 56.75, QED 0.78
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)C(C)(C)C)sc2c1
InChIKey: MZEDGLINFNOBRO-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 = 24097.61 nM (pChEMBL 4.619999885559082)
Descriptors: MW 292.36, ALogP 3.07, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CSc1nc(=O)n2cccc(C)c2n1
InChIKey: WGAWPEDAJWIZPM-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 207.26, ALogP 1.12, HBA 5, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CCSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: WHGZZBPJKOXVFV-PPHPATTJSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 249.34, ALogP 2.42, HBA 5, HBD 1, PSA 64.94, QED 0.82
Compound (SMILES): CC(C)(CO)CNC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: RPLWIBHDMPLLFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.46, ALogP 2.23, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(C2=NC(CC(C)C)CO2)cc1
InChIKey: HFURFYKHLLQDKB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.34, ALogP 2.84, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(CC)CC)cc1
InChIKey: PINLPLCLAXZGLQ-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 419.52, ALogP 2.7, HBA 7, HBD 1, PSA 93.14, QED 0.51
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)on1
InChIKey: IOTZNKBACRLQFW-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 194.23, ALogP 1.66, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KZTZGDWERAVKKD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5265 nM (pChEMBL 5.28000020980835)
Descriptors: MW 405.5, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): CC(=O)OC(C)(CCC(C)(OC(C)=O)C(C)=O)C(C)=O
InChIKey: BBUIONJEQWHHHI-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 286.32, ALogP 1.59, HBA 6, HBD 0, PSA 86.74, QED 0.66
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCOCC2)C1=O
InChIKey: KJYYACXPKWCNSE-BUHFOSPRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.44, ALogP 0.45, HBA 6, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): Cc1ccsc1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIKey: MCIHVKKJUYXUEM-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 = 718.77 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.47, ALogP 5.01, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: HAHIVCVVXANHNC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.78, ALogP 3.23, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): O=C1NC(=S)N/C1=C/C=C/c1ccccc1
InChIKey: LGQKHJZJGVVDAQ-DAAQNPAKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  99770 nM (pChEMBL 4.000999927520752)
Descriptors: MW 230.29, ALogP 1.59, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): O=C(c1nnc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IURIKAOOHBNNEZ-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 352.37, ALogP 2.44, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: FKDYXZIMENMOCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 3.49, HBA 5, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1OC
InChIKey: IFRLXGCTAOYXID-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.57, ALogP 4.68, HBA 8, HBD 1, PSA 116.54, QED 0.39
Compound (SMILES): NC1=NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1
InChIKey: JQNVJDMZFWGJNA-CLTKARDFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.05, ALogP 2.85, HBA 4, HBD 2, PSA 75.68, QED 0.74
Compound (SMILES): CC(C)N1C(=O)CCC1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: NZMBZQRTDURHFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.46, ALogP 2.87, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
InChIKey: LJAVIEUWQYYONW-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 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)c2cc(Cl)ccc2n1.Cl
InChIKey: YTOTULBJKNEFAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.78, ALogP 4.71, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CN(C)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: BXAOYMVXVOWAOK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 340.4, ALogP 2.95, HBA 5, HBD 0, PSA 70.4, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])cc1C
InChIKey: JYQQRXAXFDLCCZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.4, ALogP 5.72, HBA 6, HBD 0, PSA 91.29, QED 0.32
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-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 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): CC(C)N(C(=O)c1ccc(-c2ccccc2F)cc1)C(C)C
InChIKey: ZRFOIVDJNCJDKE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.39, ALogP 4.75, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
InChIKey: CKLPIFFSSMTERV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 47230 nM (pChEMBL 4.329999923706055)
Descriptors: MW 452.52, ALogP 2.78, HBA 10, HBD 1, PSA 107.65, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CCn2nnc(-c3ccc(C)cc3)n2)cc1OC
InChIKey: ZMRRLYJIFNFNIB-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 367.41, ALogP 2.69, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(c4ccccc4F)CC3)c(C)c2c1
InChIKey: GKMNSIZWGBMCGR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.42, ALogP 3.59, HBA 3, HBD 1, PSA 48.57, QED 0.77
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)N1CCC2(CC1)OCCO2
InChIKey: NJOIJZFZIKDBNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.37, ALogP 2.17, HBA 6, HBD 0, PSA 77.69, QED 0.83
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c12
InChIKey: HWGPAJPYSAYRNV-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 370.43, ALogP 1.22, HBA 6, HBD 2, PSA 107.08, QED 0.68
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2
InChIKey: LPXHQBQQNVQHJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.53, ALogP 2.9, HBA 5, HBD 2, PSA 85.13, QED 0.79
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccccc1Cl
InChIKey: CGGURWZBYVBPJS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.74, ALogP 2.6, HBA 6, HBD 1, PSA 107.13, QED 0.57
Compound (SMILES): CC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: AAWVOVIKBWIHJB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.66, ALogP 0.78, HBA 5, HBD 1, PSA 84.82, QED 0.81
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1
InChIKey: NZQDGCYGYIUXPF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.46, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: BIVOJMIXRQHEKC-RMKNXTFCSA-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 292.29, ALogP 2.22, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)COc2ccc(OC)cc2)cc1
InChIKey: HTAXOBDQBXWEBV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.39, ALogP 1.72, HBA 7, HBD 1, PSA 100.16, QED 0.65
Compound (SMILES): O=C(NCCCN1CCCC1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIKey: BELMQVUNPACXST-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.65, ALogP 4.34, HBA 5, HBD 1, PSA 57.58, QED 0.47
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCc2ccccc21
InChIKey: RPHVGCKWZZRFFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.34, ALogP 4.07, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NC(=O)CNC(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: JLECSTFTOYXNJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.3, ALogP 3.87, HBA 4, HBD 3, PSA 79.46, QED 0.65
Compound (SMILES): CC1CC(C)CN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: KMYZFKUOEQFQIN-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 353.49, ALogP 0.97, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): COC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: HFTJLBFOGHACBY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 2.13, HBA 5, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(Br)ccc1Cl
InChIKey: GECGJEGOIUQLGS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.71, ALogP 4.19, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIKey: COGSJLZGDRTELN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.33, ALogP 1.65, HBA 5, HBD 1, PSA 82.28, QED 0.81
Compound (SMILES): COc1cc2c(C(=O)Nc3ccccc3F)cn(C)c(=O)c2cc1OC
InChIKey: ICAZWJOGOACGOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.35, ALogP 2.95, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(COc2ccc(OC)cc2)nc1O
InChIKey: PPXTZZBGBSHBTI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.3, ALogP 1.95, HBA 7, HBD 1, PSA 90.77, QED 0.82
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(C)=O
InChIKey: AIDPGZBQWXTWMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 1.83, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CC(=O)OC1(Cc2ccccc2)CN2CCC1c1ccccc12.Cl
InChIKey: LBWBSKKYEBNARZ-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 307.39, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4ccnc4C)c3n2)cc1
InChIKey: IADQLUKKEROTSJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.36, ALogP 3.54, HBA 7, HBD 0, PSA 74.31, QED 0.54
Compound (SMILES): Br.Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
InChIKey: INQUHQQVARRKGV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: In Vitro Kinase Assay Using Purified Enzyme PKC-theta. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1269, 1373, 1292, 1290, 1302, 1371, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 465.64, ALogP 5.63, HBA 6, HBD 3, PSA 87.38, QED 0.31