lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1cc2c(cn1)=C(OC(=O)C1CCCC1)C(C)(OC(=O)CC)C(=O)C=2
InChIKey: SPHISGNOCUBVKK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.49, ALogP 2.34, HBA 6, HBD 0, PSA 82.56, QED 0.65
Compound (SMILES): CCCc1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIKey: HQHSDAMMCOJLGE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.43, ALogP 3.29, HBA 5, HBD 1, PSA 56.36, QED 0.76
Compound (SMILES): CCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1
InChIKey: ZPMLWCNMSTVVDE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 398.57, ALogP 5.29, HBA 3, HBD 1, PSA 24.5, QED 0.61
Compound (SMILES): OCC(O)C1OC(Nc2ccc(Br)cc2)C(O)C1O
InChIKey: DMJLINCGGJWZRU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 334.17, ALogP -0.34, HBA 6, HBD 5, PSA 102.18, QED 0.52
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1
InChIKey: HLBIGFNDTZVHOL-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 423.47, ALogP 2, HBA 7, HBD 1, PSA 92.2, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1
InChIKey: OFKPHZHFCFRCKG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.31, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: ODTHKFKUXFFOPT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.51, ALogP 3.4, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): COCCCNC(=O)CN=C(S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1
InChIKey: VPRIPAGXNNEQTE-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 453.61, ALogP 2.9, HBA 6, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: ZODSEMWKZXCFBN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 2.73, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc(N)n2)n1
InChIKey: GHSPYTWXNOLPEX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.38, ALogP 3.25, HBA 10, HBD 2, PSA 189.88, QED 0.35
Compound (SMILES): COc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C
InChIKey: BNGSXUQZYVRGAH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.49, ALogP 3.4, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c(C)c1
InChIKey: LVBZCPFXGXBFLX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 2.92, HBA 4, HBD 1, PSA 79.62, QED 0.85
Compound (SMILES): CCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O
InChIKey: NSJGSGOFYGSHNI-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 301.35, ALogP 2.7, HBA 4, HBD 2, PSA 84.22, QED 0.82
Compound (SMILES): Cc1cc2c(ccc3nonc32)[nH]1
InChIKey: REIAEMABTAHNQN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 173.17, ALogP 2.01, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: WTHIITVRUBNWHH-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 452.55, ALogP 1.82, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1
InChIKey: QORYOCYECXKNSZ-YRNVUSSQSA-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 282.34, ALogP 3.74, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): NC(=O)COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: NVYIZNZSRBGHOV-NTEUORMPSA-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 322.32, ALogP 1.77, HBA 4, HBD 2, PSA 98.49, QED 0.65
Compound (SMILES): C=CCSc1nc2nc(C)cc(C)n2n1
InChIKey: NACHPGBLNPVTOX-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 220.3, ALogP 2.02, HBA 5, HBD 0, PSA 43.08, QED 0.59
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccccc4)ncnc32)cc1
InChIKey: OUICTWJDDDSLHH-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 434.54, ALogP 6.14, HBA 5, HBD 1, PSA 51.97, QED 0.32
Compound (SMILES): O=c1c(C/C=C/c2ccccc2)c(O)ccn1CCc1c[nH]c2ccccc12
InChIKey: FBVUJAKDGZHOGU-RMKNXTFCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 4.53, HBA 3, HBD 2, PSA 58.02, QED 0.52
Compound (SMILES): CCCCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C
InChIKey: JFGQHWAFTKWQBU-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.34, ALogP 1.33, HBA 7, HBD 2, PSA 113.76, QED 0.68
Compound (SMILES): O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCCc1ccccc1
InChIKey: ZDQWWKJBUMXVEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.33, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.46
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc4ccccc34)cc2)s1
InChIKey: MVGLPICLUVDRPJ-PFONDFGASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.57, ALogP 4.86, HBA 7, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): O=C1CC(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1
InChIKey: HSNSQMGDNFKEES-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CCOc1cc(C)c(-c2onc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1
InChIKey: PFEOOLFFXDCUNS-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8770 nM (pChEMBL 5.057000160217285)
Descriptors: MW 384.38, ALogP 5.21, HBA 6, HBD 1, PSA 68.38, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIKey: QGXPDOSREJVCFW-ZRDIBKRKSA-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 319.32, ALogP 4.75, HBA 4, HBD 0, PSA 73.35, QED 0.29
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c(C)n1-c1ccccc1
InChIKey: GYWXAGRGWCMKNF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 472.49, ALogP 5.89, HBA 6, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): CCOC(S)=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: PLNUMSZZEAPXPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.14, HBA 3, HBD 1, PSA 68.09, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1
InChIKey: MTCSFBUOAGOBAK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.6, ALogP 3.26, HBA 9, HBD 1, PSA 118.29, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CCC2
InChIKey: IAXARBRITJAJJX-JLHYYAGUSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 383.51, ALogP 5.19, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: HEXCXGXJELSYJW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.38, ALogP 3.95, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccncc2)o1
InChIKey: XDISZVLSBCXHSU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 202.21, ALogP 2.24, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): CCc1nnc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)s1
InChIKey: RLARHNNBGOTFRP-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 371.44, ALogP 0.2, HBA 8, HBD 1, PSA 121.69, QED 0.81
Compound (SMILES): CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)s1
InChIKey: DOXMCTWMNWUYRT-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4260 nM (pChEMBL 5.370999813079834)
Descriptors: MW 360.45, ALogP 3.48, HBA 4, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccc(F)cc1
InChIKey: OXEXOFKZVYBMGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.55, ALogP 4.22, HBA 6, HBD 1, PSA 81.06, QED 0.22
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1
InChIKey: KDCGPKQNBSVSIL-HJWRWDBZSA-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 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC
InChIKey: ROBXPICXIYWFDW-VOTSOKGWSA-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 375.38, ALogP 2.18, HBA 7, HBD 1, PSA 96.23, QED 0.53
Compound (SMILES): O=C(C[n+]1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1.[Br-]
InChIKey: ZPOIEJFZMNOFQW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 557.51, ALogP 6.25, HBA 5, HBD 1, PSA 106.08, QED 0.11
Compound (SMILES): O=C(CCNc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: PDDSWKQHNZUESJ-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 267.69, ALogP 3.76, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)CNCC(c2ccccc2)N(C)C)c([N+](=O)[O-])cc1C
InChIKey: YRDQIRLBYVWYBD-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 370.45, ALogP 3.04, HBA 5, HBD 2, PSA 87.51, QED 0.55
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3ccc(C)cc3nc21
InChIKey: IQYQXNDNBWHEJQ-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 350.45, ALogP 4.62, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1
InChIKey: MLKDDINCKWQUSO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 2.29, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(C#N)c4)n3)c2c1
InChIKey: WWGBIMKYQGLXPF-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 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC
InChIKey: VBMCRFUUXVUAPB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 3.82, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): COc1ccc2c(c1)OC/C(=C/c1cccs1)C2=O
InChIKey: NNTKGBHUVQVJOU-YFHOEESVSA-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 272.32, ALogP 3.42, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccccc1C(CNC(=O)C1COc2ccccc2O1)N1CCCC1
InChIKey: RLWLGKXRQRMDJF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.46, ALogP 2.79, HBA 5, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C
InChIKey: GDOWHCPQXOYTPC-HNNXBMFYSA-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 519, ALogP 2.6, HBA 10, HBD 2, PSA 151.09, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: VXZKGQAIVGUCNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.87, ALogP 3.36, HBA 6, HBD 1, PSA 98.25, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1OC
InChIKey: RGPZQDGUZYOPRU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 2.85, HBA 6, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: ZTOBJUXUSJAAAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.58, ALogP 3.41, HBA 9, HBD 1, PSA 104.57, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(COc2ccccc2Br)o1
InChIKey: LPISMTVHYUDQRA-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 402.24, ALogP 4.88, HBA 4, HBD 1, PSA 60.7, QED 0.64
Compound (SMILES): CCN(C(=O)COc1ccccc1)C1CCCCC1
InChIKey: BKDBHQNUCBQWCZ-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 261.37, ALogP 3.25, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JSBNVYMIOZYFOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.3, ALogP 2.4, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sc4ccccc4c32)cc1
InChIKey: SEWOCSHDMCWNSF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.59, ALogP 4.82, HBA 6, HBD 1, PSA 73.1, QED 0.36
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: FCCUFGJGHBGESH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 559.76, ALogP 6.32, HBA 4, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CNCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: GMVAZEFTIJAZEO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 2.51, HBA 8, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: LAVWELHESAWYDA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 421.5, ALogP 2.37, HBA 7, HBD 2, PSA 101.48, QED 0.63
Compound (SMILES): COc1ccc(OCCCC(=O)Oc2ccc(OC)cc2)cc1
InChIKey: JCSYOQOXDRXGCY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.35, ALogP 3.47, HBA 5, HBD 0, PSA 53.99, QED 0.42
Compound (SMILES): Cc1nc(-c2cccc(N)c2)cs1
InChIKey: CPHZPWZSSBCSAH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.27, ALogP 2.7, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: OROKCTZAGZPSML-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.98, ALogP 4.59, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1
InChIKey: YOELZAWXXUAJBE-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 399.45, ALogP 2.96, HBA 4, HBD 2, PSA 83.96, QED 0.54
Compound (SMILES): COc1ccccc1OCCCn1c(C)c(C#N)c2ccccc21
InChIKey: WHWQCSJKTKQOHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 4.3, HBA 4, HBD 0, PSA 47.18, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)nc2nccc(O)c12
InChIKey: ZMDLLACOSQTUKG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.26, ALogP 2.71, HBA 4, HBD 1, PSA 58.9, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: NIIWABNOFNOZIT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.52, ALogP 3.23, HBA 6, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: BXGLQKUFTGPNKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 503.81, ALogP 5.66, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): O=C(c1ccc2c(c1)OCCCO2)c1cccs1
InChIKey: KZNKHHRUWQFEAY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.31, ALogP 3.14, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCSc1nnc(-c2ccccc2SC)o1
InChIKey: RBSHUOWQMVXHMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.36, ALogP 3.57, HBA 5, HBD 0, PSA 38.92, QED 0.78
Compound (SMILES): COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O
InChIKey: QSTWQDLRUHPWOX-KPKJPENVSA-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 371.41, ALogP 4.03, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: KJASUPJGNMZRCB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.32, ALogP 3.48, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1Cn1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21
InChIKey: JHAFWNZEWJIZOK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.37, ALogP 5.48, HBA 6, HBD 0, PSA 65.85, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O
InChIKey: KYOZFCGRLRKQNZ-SLLFDQQSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.51, ALogP 3.64, HBA 5, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)C(=S)NCc1ccccc1
InChIKey: NEMIJEMFBXTHEM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.4, ALogP 2.55, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S
InChIKey: VLCRZRLOWXCGKH-NTEUORMPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.44, ALogP 3.12, HBA 6, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): CCCCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: VHWMXBWTEFLTJQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.52, ALogP 4.95, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): N#Cc1c(-c2ccccc2F)cc(C2CC2)nc1SCC(=O)c1cccs1
InChIKey: IBCAZFVTFHULTI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.5, ALogP 5.67, HBA 5, HBD 0, PSA 53.75, QED 0.4
Compound (SMILES): COCCN(C(=O)Cc1ccc(OC)c(OC)c1)c1nc(-c2cc(OC)ccc2OC)cs1
InChIKey: XYFZMGBTGXIEOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.56, ALogP 4.07, HBA 8, HBD 0, PSA 79.35, QED 0.42
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIKey: PSQDMZUIZOACLE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.41, ALogP 2.84, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(Cl)cc4)ccc3c2=O)cc1OC
InChIKey: RSHSIVSKSJSLDC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.92, ALogP 3.32, HBA 6, HBD 2, PSA 102.42, QED 0.42
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C=O)=C2Cl
InChIKey: ZGCCUMNEHQOVIP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.87, ALogP 4.15, HBA 5, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): CCCCC(CC)COCC1CO1
InChIKey: BBBUAWSVILPJLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.29, ALogP 2.62, HBA 2, HBD 0, PSA 21.76, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: VJPOLEWCPJHXCY-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 329.35, ALogP 3.3, HBA 5, HBD 1, PSA 85.61, QED 0.85
Compound (SMILES): CCCCN(CCCC)c1[nH]cnc2ncnc1-2
InChIKey: LZSBOVSYRLCELU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 6968 nM (pChEMBL 5.159999847412109)
Descriptors: MW 247.35, ALogP 2.71, HBA 4, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CCN=C(S)N1CCCC(C(N)=O)C1
InChIKey: OLYOCCJOMHSQSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.32, ALogP 0.49, HBA 2, HBD 2, PSA 58.69, QED 0.4
Compound (SMILES): O=C(O)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: OTVPLNPLEZXHGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.29, ALogP 1.55, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)NCc2ccncc2)c(OC)c1
InChIKey: KHEGCVYAFKCGDZ-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 287.32, ALogP 2.42, HBA 4, HBD 2, PSA 72.48, QED 0.89
Compound (SMILES): O=c1oc2ccccc2c2c1SC(C(F)(F)F)C2
InChIKey: KFCJIZORNFTGBV-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 272.25, ALogP 3.37, HBA 3, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): Cc1nnc(SCC(=O)N2CCc3ccccc3C2)s1
InChIKey: WBPHAHOFMITPTK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.43, ALogP 2.52, HBA 5, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)c1ccccc1
InChIKey: DDDVFSXMWLQPGE-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 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69