lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
InChIKey: ZGMLJINYXSIWQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.43, ALogP 2.32, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CC(C)OC(C)C3)c2cc1OC
InChIKey: SBALXOUCUWOAJC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.54, ALogP 4.33, HBA 8, HBD 0, PSA 75.17, QED 0.52
Compound (SMILES): O=C1NC2(CCCCC2)N(C(=O)c2ccccc2)C2=C1CCCC2
InChIKey: XMFPXQGMECEHSO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.42, ALogP 3.75, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cc(C)n2nc(SC(C)C(=O)N3CCC4(CC3)OCCO4)nc2n1
InChIKey: BSEBDWWGGFMOOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.47, ALogP 1.59, HBA 8, HBD 0, PSA 81.85, QED 0.75
Compound (SMILES): CCCCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: CAKDQFSVKOJVCV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 3.48, HBA 5, HBD 0, PSA 54.68, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ccc(F)cc2)s1
InChIKey: OTKAUZNJVDGOEB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: WDJHNOKQVUDBIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.57, ALogP 3.37, HBA 5, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: CAHIFLPAMJOAGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 209.64, ALogP 1.41, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C(=C2NC(C)(C)Cc3ccccc32)C(=O)C1
InChIKey: YUPNWYQROPHWJF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.4, ALogP 3.28, HBA 3, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2)cc1
InChIKey: ISYPLXRCHGXCJI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.52, ALogP 3.12, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: TUFVIYXNTTYNOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.38, ALogP 3.77, HBA 4, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): Cc1nnc(SCc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)s1
InChIKey: LVYNCLLFUHKHJI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.93, ALogP 5.35, HBA 5, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): c1ccc(Cn2nnc3c(NCc4ccc5c(c4)OCO5)nc(C4CC4)nc32)cc1
InChIKey: AMPIJBJKDGEQDS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.44, ALogP 3.49, HBA 8, HBD 1, PSA 86.98, QED 0.53
Compound (SMILES): O=C1CCCCCN1Cc1ccccc1
InChIKey: DJGIITKNTHQYPX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 203.28, ALogP 2.59, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: JLLNZDGFZZOTLU-NSOVKSMOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 596.68, ALogP 4.38, HBA 7, HBD 3, PSA 139.48, QED 0.18
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIKey: GTRSVMVWBRXGNJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.52, ALogP 3.93, HBA 5, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: IWGUZRFEGUIQSV-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 448.47, ALogP 4.74, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCn1c(C(=O)NCc2ccc(OC(C)C)cc2)cc2oc3ccccc3c21
InChIKey: SFPRECIHGSNRLJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 5.12, HBA 4, HBD 1, PSA 56.4, QED 0.51
Compound (SMILES): Cn1nc(C(=O)Nc2cccc(Cl)c2)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: HWFFDKDTIUMJOB-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 389.24, ALogP 4.23, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c3nncn23)c1
InChIKey: ANPRQTUWZVQDEU-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 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1
InChIKey: OXKUTDFJQMDDSQ-MDZDMXLPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.51, ALogP 2.03, HBA 7, HBD 0, PSA 79.12, QED 0.73
Compound (SMILES): CN1C2C=C(N(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIKey: TXJOYBAWOAHXGW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92450 nM (pChEMBL 4.033999919891357)
Descriptors: MW 380.92, ALogP 4.78, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): FC(F)Oc1ccc(-[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: FTKGWICXVGBKSU-UHFFFAOYSA-M
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.85, ALogP 5.41, HBA 2, HBD 0, PSA 18.04, QED 0.55
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C
InChIKey: QJPRDFRTFHYVAC-MHWRWJLKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.47, ALogP 2.59, HBA 6, HBD 2, PSA 113.22, QED 0.44
Compound (SMILES): CCCn1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: HIMYEWHKTGBNCH-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 257.33, ALogP 3.58, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: NHKLPIYYINXPHR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.85, ALogP 3.99, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1
InChIKey: FWTMKPQTYIGYDW-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 452.58, ALogP 2.93, HBA 6, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2nccs2)cc1OC
InChIKey: HCQPOBIKVVGFPJ-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.81, ALogP 3.98, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@H]2OC3(C[C@H](O)[C@H]2C)OC([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: FKAWLXNLHHIHLA-OQLQHIBWSA-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 1009.18
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O
InChIKey: AFSYGXXHPUAUDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 2.39, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: KGFAURXICLHXSM-HNNXBMFYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 2.51, HBA 3, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIKey: CJNYSNNQEYIOAH-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 379.41, ALogP 2.23, HBA 5, HBD 1, PSA 76.07, QED 0.89
Compound (SMILES): COCCn1c(CN2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ULDQRFGQGNQPTH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 0.56, HBA 8, HBD 0, PSA 74.29, QED 0.78
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccccc2Cl)ncn1
InChIKey: XHMXWXQRPZGWTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
InChIKey: OKCGYKYWIOXZHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.41, ALogP 4.4, HBA 2, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CC1O[C@@H](O[C@H](C)CC[C@@H](C)O)C(O)C[C@H]1O
InChIKey: IIHKPFPJXRXZQS-KKRGTBBSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 248.32, ALogP 0.41, HBA 5, HBD 3, PSA 79.15, QED 0.66
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIKey: LLBIYPPCZRVWLR-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 409.51, ALogP 1.81, HBA 8, HBD 2, PSA 127.22, QED 0.65
Compound (SMILES): Cc1ccsc1C(=O)OC1CCOC1=O
InChIKey: ODYRDLFEJZIJPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.25, ALogP 1.53, HBA 5, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIKey: VIDDYFSFWDYDCF-IBGZPJMESA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  8102 nM (pChEMBL 5.091000080108643)
Descriptors: MW 463.56, ALogP 6.15, HBA 3, HBD 1, PSA 74.68, QED 0.36
Compound (SMILES): COc1ccc(C[S+]([O-])c2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIKey: GMCRRMNJZHPHJJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.47, ALogP 2.42, HBA 5, HBD 0, PSA 79.32, QED 0.77
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: KWJVPUALCSXLMB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 502.53, ALogP 4.51, HBA 7, HBD 2, PSA 98.24, QED 0.27
Compound (SMILES): CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1-c1ccccc1
InChIKey: CITFNMMEPAMKJJ-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 518.6, ALogP 4.98, HBA 8, HBD 2, PSA 115.57, QED 0.27
Compound (SMILES): Cc1ccc(N2C(=O)C3CC3C2=O)cc1
InChIKey: GHJAABSDIINUQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 201.22, ALogP 1.5, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): COc1cc(C2NC(S)=NC3=C2CCc2ccccc23)cc(OC)c1OC
InChIKey: JJPUCOHGYRJTDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 4, HBA 5, HBD 2, PSA 52.08, QED 0.79
Compound (SMILES): Cc1csc2c(C#N)c(=O)c3c(n12)CCC3
InChIKey: JDBZBNYMHJEZNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.29, ALogP 2.03, HBA 4, HBD 0, PSA 45.27, QED 0.69
Compound (SMILES): CC1CCCCC1NC(=O)c1cc2ccccc2o1
InChIKey: AXECOEHWSUYONG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.33, ALogP 3.74, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): COc1cc(-c2ccno2)ccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QRZLNMLBSSJJFN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.92, ALogP 3.51, HBA 6, HBD 0, PSA 75.88, QED 0.61
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccs1
InChIKey: WXANRASUPLZXNG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.43, ALogP 3.98, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2n1
InChIKey: HCJMMCFPGJYFNA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.37, ALogP 4.96, HBA 5, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: KNIKUGYZTHXKJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.19, ALogP 2.13, HBA 4, HBD 1, PSA 83.68, QED 0.67
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1
InChIKey: ILXJLBDYUHHFTO-AQTBWJFISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.87, ALogP 3.52, HBA 4, HBD 3, PSA 108.64, QED 0.47
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4Cl)=NO3)ccc12
InChIKey: YZHNMIZHIMEJFS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.8, ALogP 4.33, HBA 5, HBD 0, PSA 61.03, QED 0.64
Compound (SMILES): O=C(NCc1ccco1)C1CC(c2ccc(F)cc2)=NO1
InChIKey: TXSYZLMXMOJGSD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 288.28, ALogP 2.23, HBA 4, HBD 1, PSA 63.83, QED 0.94
Compound (SMILES): Cc1ccc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1
InChIKey: DGDVKZBYEIGJNP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.33, ALogP 3.1, HBA 5, HBD 0, PSA 73.32, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)=C(O)C1
InChIKey: BUSFEWHILMBOET-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.41, ALogP 1.86, HBA 5, HBD 3, PSA 126.56, QED 0.76
Compound (SMILES): CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: QCLHNTMULVZWCW-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 324.41, ALogP 3.11, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): O=C(Cc1cccc2ccccc12)NNC(=O)Nc1cccc(Cl)c1
InChIKey: TYOWAGYZQSHKLQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.81, ALogP 3.89, HBA 2, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CCN1CCN(CCNC(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1
InChIKey: NKWFWOQPTFNIDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.57, ALogP 0.79, HBA 8, HBD 2, PSA 116.74, QED 0.37
Compound (SMILES): CC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C
InChIKey: LFGTVYBDYOONMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4C(=O)O)ccc1c23
InChIKey: ZRUGOIGNWLZVPY-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 360.39, ALogP 1.67, HBA 4, HBD 1, PSA 94.99, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: MOUUKMBXQLNVHK-LJQANCHMSA-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 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): COC(=O)c1cc(NC(=O)C2CC(=O)N=C(NCc3ccc(OC)cc3)S2)cc(C(=O)OC)c1
InChIKey: KAXPLHCUINOTDC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 485.52, ALogP 2.38, HBA 9, HBD 2, PSA 132.39, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2Cl)CC1
InChIKey: CKDRIMCQYYURDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS binding at M1. (Class of assay: confirmatory) [Related pubchem assays: 626 ]
Measurement: EC50 = 29090 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.85, ALogP 2.28, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1CCOC
InChIKey: NAFWVUMVRUNXLS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.41, ALogP 2.57, HBA 6, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIKey: PCTYBBRBVZHYJH-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 367.95, ALogP 4.72, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): CC1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)CC1
InChIKey: FAMGKCRQDCVNNB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.63, ALogP 3.47, HBA 6, HBD 2, PSA 101.05, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1
InChIKey: MARFXICSYVXYRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.38, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): CCOC(=O)c1cn(Cc2cccc(C)c2)nn1
InChIKey: FDMOSFOMUJIVII-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 245.28, ALogP 1.81, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccc(N(C)C)cc3)sc3c2CCC3)cc1
InChIKey: MEZVJFCMHRYIGE-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 421.57, ALogP 5.18, HBA 5, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OC
InChIKey: CKCCIKWQZJQXCL-RMKNXTFCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.48, ALogP 2.53, HBA 8, HBD 1, PSA 116.11, QED 0.38
Compound (SMILES): COC(=O)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: XLXZMRXGPUJSST-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 412.45, ALogP 3.19, HBA 7, HBD 0, PSA 105.88, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OCC
InChIKey: YKVFPXJTTJBBLM-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 357.41, ALogP 2.94, HBA 6, HBD 1, PSA 87.85, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)cc1
InChIKey: BWWJJHRGRLLTMM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.51, ALogP 4.79, HBA 6, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIKey: MZPJUJBSAUUBPC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.52, ALogP 2.83, HBA 4, HBD 3, PSA 104.37, QED 0.65
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIKey: UUMQWWKNOLBOGO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.41, ALogP 3.5, HBA 8, HBD 1, PSA 132.1, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)c(OC)c1
InChIKey: LDBCULQJVXEZDR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 363.46, ALogP 1.76, HBA 4, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1
InChIKey: VAKVANAXYQTCLN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.47, ALogP 2.07, HBA 6, HBD 1, PSA 89.93, QED 0.86
Compound (SMILES): COc1ccccc1N1C(S)=NC(=Nc2c(C)cccc2C)C12CCCC2
InChIKey: LBNDWPBDALEETI-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 379.53, ALogP 5.46, HBA 3, HBD 1, PSA 37.19, QED 0.72
Compound (SMILES): COc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1
InChIKey: NOYKGIGZGBSKIQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.29, ALogP 0.04, HBA 9, HBD 0, PSA 98.92, QED 0.72
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1
InChIKey: KUTMHRZIBQMRFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](C)NC(N)=O
InChIKey: LYEVPTRHMAJFJV-LBPRGKRZSA-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 349.43, ALogP 2.47, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCOCCO)c3nc12
InChIKey: FYEXFOBMGHTSRB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 437.46, ALogP 0.97, HBA 9, HBD 3, PSA 134.85, QED 0.28
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: XCFCGNZCNWBQCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.31, ALogP 3.32, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C
InChIKey: XRNYOELSZHDGIT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.51, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIKey: MXDCGZCKLCYHQR-BUSXIPJBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.41, ALogP 2.57, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccccc2Br)n1
InChIKey: GLLBCWIEZIGBTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.21, ALogP 2.7, HBA 4, HBD 1, PSA 47.28, QED 0.92