lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC
InChIKey: OLGXYPQVXGQYNC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.49, ALogP 4.71, HBA 6, HBD 1, PSA 68.23, QED 0.61
Compound (SMILES): Nc1ccccc1Sc1c[nH]c2ccccc12
InChIKey: PEQZTTVBRREURO-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 240.33, ALogP 3.9, HBA 2, HBD 2, PSA 41.81, QED 0.67
Compound (SMILES): COc1ccc(C2N=C(N)N=C(N)N2c2ccccc2OC)cc1OC.Cl
InChIKey: XAQHGXAYMQMDPI-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 355.4, ALogP 1.86, HBA 8, HBD 2, PSA 107.69, QED 0.85
Compound (SMILES): CCN(CC)C(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: UARXKDKTPHIBCN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.4, ALogP 2.97, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O
InChIKey: SYOPTQDIGUZNNM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.19, ALogP 2.68, HBA 7, HBD 0, PSA 83.31, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIKey: KCVCTQYFLDSAOL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.34, ALogP 2.65, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12
InChIKey: JZVWDKDNDLCCGX-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 349.42, ALogP 3.95, HBA 6, HBD 0, PSA 48.65, QED 0.52
Compound (SMILES): C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1
InChIKey: KAGIRXVDTGQWKF-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 306.36, ALogP 3.44, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1
InChIKey: SYOCYNFPVHSYOY-JKGBFCRXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 658.8, ALogP 4.53, HBA 11, HBD 2, PSA 165.42, QED 0.29
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCOCC1
InChIKey: UZPXMEGTNMTYFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.58, ALogP 3.71, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WYIBUANCMDYKAR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 528.51, ALogP 3.06, HBA 7, HBD 1, PSA 111.24, QED 0.57
Compound (SMILES): Cc1nc(NC(C)c2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: SJSFWGSDXSCXNK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.45, ALogP 4.88, HBA 4, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
InChIKey: BUDWWCFXAAVIMG-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.49, ALogP 1.7, HBA 8, HBD 3, PSA 145.39, QED 0.68
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccccc2OC)n2cccc2)cc1
InChIKey: HXCBOBGZDZBWSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 4.12, HBA 4, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(C(C)C)on2)c1
InChIKey: JNKCZCNWALSZPM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.3, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1SC
InChIKey: ISWLSMWHPQTYRJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.35, ALogP 3.58, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WKECCAYUGXRFSS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 317.78, ALogP 2.48, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(C(=O)O)cc1
InChIKey: COZVRAPKUWWIJA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.52, ALogP 4.99, HBA 6, HBD 3, PSA 109.82, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: RXTBNNKAHBNJIT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.45, ALogP 2.02, HBA 4, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)no1
InChIKey: GELGQCKRJNOFAE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay A: DHODH enzyme assays were performed with 6 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 1 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 100 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl). A stock solution of 20 mM DCIP was prepared in enzyme buffer and filtered through Whatman paper just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 3 min for an hour.
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 350.42, ALogP 3.59, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c(C)c1
InChIKey: XPGVCGMHUZTFTC-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 426.54, ALogP 4.96, HBA 5, HBD 2, PSA 88.41, QED 0.56
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: DGVUTVHPTQXKNM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.43, ALogP 4.32, HBA 7, HBD 1, PSA 91.41, QED 0.5
Compound (SMILES): Cc1ccc(C)c(OCCNc2ncccc2[N+](=O)[O-])c1
InChIKey: AYJFKTROOGYFID-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.32, ALogP 3.1, HBA 5, HBD 1, PSA 77.29, QED 0.5
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)[C@@H](NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(C)C)sc2c1
InChIKey: ASYWNJFCFPCJFV-NRFANRHFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.67, ALogP 3.33, HBA 7, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): CCn1c(=O)cc(OCC(=O)O)c2ccccc21
InChIKey: KZTGTZUMOILBIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.25, ALogP 1.48, HBA 4, HBD 1, PSA 68.53, QED 0.89
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3ncnc4c3oc3ccccc34)sc2c1
InChIKey: DKTIQPXIOHICDC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 5.02, HBA 7, HBD 1, PSA 80.91, QED 0.33
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIKey: HKWIDRXBBGGJJR-XYOKQWHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.29, ALogP 1.28, HBA 5, HBD 1, PSA 84.55, QED 0.68
Compound (SMILES): Oc1nc(/C(Cl)=C/c2cccc(F)c2)nc2cc(C(F)(F)F)ccc12
InChIKey: WACXMKNYUWMODN-QPEQYQDCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.72, ALogP 5.23, HBA 3, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCc1nnc(S)n1-c1ccccc1
InChIKey: PNZRJHIHYPOQGV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.49, ALogP 3.94, HBA 6, HBD 1, PSA 68.09, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1F)C1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: NEIDTFLGLJNBBA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.46, ALogP 3.2, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1O
InChIKey: JRRMETZAWZESGB-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 362.19, ALogP 3.2, HBA 4, HBD 3, PSA 103.7, QED 0.77
Compound (SMILES): CCN1CCCC(Sc2nc3c(=S)n(C)c(=O)n(C)c3[nH]2)C1
InChIKey: APLDNAXBEDLBDA-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 339.49, ALogP 1.91, HBA 7, HBD 1, PSA 58.85, QED 0.87
Compound (SMILES): COc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: OICRBZJXEVIJRN-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 327.38, ALogP 3.75, HBA 6, HBD 0, PSA 70.27, QED 0.71
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)CN3CCOCC3)s2)cc1Cl
InChIKey: JXADNPCAVPLMKZ-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 365.89, ALogP 2.97, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): O=C(COc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OMOIUWMRITVWCO-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 412.47, ALogP 1.54, HBA 6, HBD 0, PSA 92.7, QED 0.63
Compound (SMILES): COc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KERKANPWIRULOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.29, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.57
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1
InChIKey: CFUAXSMTOZGNKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1
InChIKey: ODOKSMLEXKTXEG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.51, ALogP 4.05, HBA 6, HBD 0, PSA 61.92, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)COc2ncnc3sccc23)cc1S(=O)(=O)N(C)C
InChIKey: FVGCHNHHXRLARS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 2.27, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1
InChIKey: HOQBQHCDHVWAAY-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 376.44, ALogP 3.96, HBA 7, HBD 0, PSA 73.81, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O
InChIKey: NRVMPNOWXMQODF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.56, ALogP 3.32, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1
InChIKey: OQILUCZKMMCJSH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.48, ALogP 3.02, HBA 6, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): Clc1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1
InChIKey: HRHFBZAKRONKEA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1C
InChIKey: FVDVHJCSNMHGNK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.54, ALogP 2.49, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1
InChIKey: OWXNHUCPLICVCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.35, ALogP 3.12, HBA 6, HBD 2, PSA 118.74, QED 0.43
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)cc1
InChIKey: GMQGNRQRMMKSDB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): COc1cccc(NC(S)=NN2C(C)CCCC2C)c1
InChIKey: ITZQHVJQAOKVES-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.44, ALogP 3.57, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): O=C(O)C1CCN(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)CC2)CC1
InChIKey: UBDKQLYHOMZDHB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.42, ALogP 1.56, HBA 4, HBD 2, PSA 115.22, QED 0.81
Compound (SMILES): CCc1ccccc1NC(=O)CN1CCC(NC(=O)COC)CC1.Cl
InChIKey: JOBNJIWKHJZUBF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.43, ALogP 1.41, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: XXAODJBLMPDYOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.42, ALogP 1.47, HBA 5, HBD 1, PSA 106.77, QED 0.8
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: HQQKBEXLNYPFJY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.67, ALogP 4.21, HBA 6, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)cc1
InChIKey: NIUWDHSGBWOJQS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.48, ALogP 4.24, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIKey: ORADJBAIYQJRFU-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 384.49, ALogP 3.18, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): Cc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12
InChIKey: NCQDKSXGONJCIX-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 341.39, ALogP 2.89, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): OC(C#CCN1CCCC1)c1ccccc1
InChIKey: UVFFBARLBVKJGA-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.3, ALogP 1.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: NHMMAEHDXJGRMT-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc(OC)c1OC
InChIKey: ZFYJCDQUSJJLEJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.52, ALogP 2.3, HBA 8, HBD 1, PSA 111.99, QED 0.54
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)cc1
InChIKey: BTONUNHWIANVKX-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 583.71, ALogP 4.11, HBA 8, HBD 1, PSA 90.88, QED 0.27
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXSDXPQORHVTIJ-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 387.87, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: WEJUBSFTGTUOAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)s1
InChIKey: KWXLJKBBACCJRI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.75, ALogP 2.66, HBA 3, HBD 1, PSA 60.16, QED 0.87
Compound (SMILES): N#CC(c1ccc(O)cc1)N1CCOCC1
InChIKey: ALBNAZLYPCNYDM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 1.29, HBA 4, HBD 1, PSA 56.49, QED 0.81
Compound (SMILES): CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCCC)c(OC)c1
InChIKey: IAAHNQVFNZFKKY-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 378.51, ALogP 4.1, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccco2)cs1
InChIKey: JTPUIGOWKXQCIX-XYOKQWHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.78, ALogP 5.12, HBA 4, HBD 0, PSA 49.82, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nn(C)c(=S)s1
InChIKey: ZDEDDTGFWSAFBB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.37, ALogP 1.87, HBA 7, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): Cn1c(NCC2CCCO2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: XJXJIGRPPHNXLY-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 369.43, ALogP 1.07, HBA 8, HBD 1, PSA 83.08, QED 0.73
Compound (SMILES): Cc1cc(C(F)(F)Cl)n2ncc(-c3ccccn3)c2n1
InChIKey: ATQQNMPFDBPFDH-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 294.69, ALogP 3.39, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): Cc1cccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)c1
InChIKey: XZFREYGDERKRBO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.47, ALogP 3.4, HBA 5, HBD 0, PSA 63.16, QED 0.61
Compound (SMILES): COc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: AYOAUIOJGPWVHQ-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 441.51, ALogP 4.85, HBA 6, HBD 1, PSA 76.98, QED 0.23
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: TZFXXOHALJGFRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.54, ALogP 2.25, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIKey: VSTOLJCURCIUQL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.21, ALogP 4.04, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: NXCKUQHMCRZBRY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.37, ALogP 3.37, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: BNALZWFZCXJAHQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 3.39, HBA 5, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1
InChIKey: ITLLWIJIWXXGFG-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 565.64, ALogP 3.94, HBA 7, HBD 1, PSA 93.48, QED 0.38
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cnc3sc(C)cn3c2=O)n1
InChIKey: NFFIYGVKFSKXEM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.44, ALogP 1.88, HBA 9, HBD 1, PSA 102.66, QED 0.68
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: IRUOHCPKBCKQMS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 325.41, ALogP 2.43, HBA 3, HBD 1, PSA 68.33, QED 0.94
Compound (SMILES): CC(C)(C)NC(=O)C1CC2CCCCC2CN1
InChIKey: UPZBXVBPICTBDP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.38, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1C
InChIKey: GUDGIYZYBUYYKY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 3.63, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): CCSc1nnc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: NGPWIESDBJWWPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.32, ALogP 2.39, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): COC(=O)C(C)(C)ONC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: BVSWUMMEASQLGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.27, ALogP 1.6, HBA 6, HBD 2, PSA 119.8, QED 0.48
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: DPHATVWCUIWZRZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.49, ALogP 2.71, HBA 7, HBD 0, PSA 80.29, QED 0.74
Compound (SMILES): CC(C)NC(=O)CCn1c(=S)oc2ccccc21
InChIKey: OJTIRQUJELFWSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 264.35, ALogP 2.88, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cccc(C)n2)CC1
InChIKey: DTMAUTREWYVDDF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.49, ALogP 3.81, HBA 4, HBD 0, PSA 59.5, QED 0.72
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1
InChIKey: GNIGLSTZDXVIAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.81, ALogP 4.65, HBA 4, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1cccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])c1.Cl
InChIKey: HRZGGSPKQMDJSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.48, ALogP 2.51, HBA 7, HBD 2, PSA 91.11, QED 0.38
Compound (SMILES): CCCc1nnc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)s1
InChIKey: CULYDDIZTWJTLE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 2.32, HBA 7, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): CC(=O)N1CCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc21
InChIKey: YVNOWNGCANSWIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.42, ALogP 0.53, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1OCC(=O)O
InChIKey: XWMJNTQUCIYCPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.43, ALogP 4.88, HBA 4, HBD 2, PSA 84.44, QED 0.46
Compound (SMILES): CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIKey: RZFZYQPXQKVPTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 2.67, HBA 4, HBD 1, PSA 83.91, QED 0.83