lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: FYXKXZFTZBYYNP-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 267.24, ALogP 2.68, HBA 4, HBD 0, PSA 77.28, QED 0.5
Compound (SMILES): CCOC(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIKey: LOWPJJSDDCRDGQ-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 279.32, ALogP 2.78, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YMNZFBJWBJYYHG-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 448.57, ALogP 1.91, HBA 10, HBD 1, PSA 103.81, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: OMLIGEGEEIZZAX-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 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): CCC(C)C(NC(C)=O)C(=O)NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NFKPJLWPNHUWRK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 3.15, HBA 3, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): CC(C(=O)c1ccccc1)n1cnc2ccccc2c1=O
InChIKey: DMLGQLXIKNVUDD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.31, ALogP 2.84, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): COc1ccccc1-c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C
InChIKey: VKFMALOYCIXIFM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.56, ALogP 5.69, HBA 6, HBD 1, PSA 72.8, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: KWEKZQSMTQYTDG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.42, ALogP 2.69, HBA 4, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnccn1
InChIKey: HKSNYBQXNVMWIK-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 233.66, ALogP 2.38, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1cccc(C(F)(F)F)c1
InChIKey: CMNCHDLAIXQREU-ZWKOTPCHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.42, ALogP 3.53, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(Br)c1OC(=O)c1ccc(C)cc1
InChIKey: MLGRNVFVKOPRMP-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 542.46, ALogP 4.89, HBA 7, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2cccc(C)c2)nn1-c1ccccc1
InChIKey: XRCTYSQTFPWBIE-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 347.46, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: WEBBYWDDEOHCFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 1.45, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIKey: AOJZWEQDQUMIRD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 503.03, ALogP 5.85, HBA 7, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): COc1ccccc1Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIKey: RXWZJIBNGCLNSM-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 377.4, ALogP 4.91, HBA 5, HBD 2, PSA 93.5, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)cc1
InChIKey: SWAFIHWZDFJQOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.9, ALogP 5.12, HBA 6, HBD 1, PSA 82.18, QED 0.45
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2CC)CC1
InChIKey: NCGYZSSYEOVSIC-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 402.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccco2)on1
InChIKey: SADGACXMCSYHDK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.23, ALogP 2.58, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(Nc3ccccc3)CC(C)(O)C2C(C)=O)cc1OC
InChIKey: UKYUDHVJWJPQCG-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 423.51, ALogP 4.1, HBA 6, HBD 2, PSA 84.86, QED 0.7
Compound (SMILES): O=C(CCC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: QDZIGIDRPFIIAJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.31, ALogP 2.99, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc(Br)cc1
InChIKey: CTMPVZRVDXIPCK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.2, ALogP 3.12, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)C1c1ccccc1
InChIKey: HBDFAJNGAOMTDN-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 337.33, ALogP 2.87, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: ZGKLKKGITQCAJF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 464.47, ALogP 4.18, HBA 8, HBD 1, PSA 111.33, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC3(CC2)Oc2ccccc2C(=O)N3Cc2ccccc2F)c1
InChIKey: BHGGCRXGPIIHBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.55, ALogP 5.5, HBA 3, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(=O)n(-c3ccc(Cl)cc3)c2C1
InChIKey: NDBMCNDZDHGRRE-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 326.78, ALogP 3.52, HBA 4, HBD 0, PSA 62.86, QED 0.81
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Cl)sc2nc3n(c(=O)c12)CCC3
InChIKey: SRHRMUVBAUXVSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.87, ALogP 3.3, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c(=O)c2cc3sccc3n12
InChIKey: XHNOAKZMTDYWDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.58, ALogP 3.32, HBA 7, HBD 0, PSA 62.85, QED 0.48
Compound (SMILES): O=C(NC1CCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: ZSMAYZYDBXLLMD-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 364.33, ALogP 3.68, HBA 5, HBD 1, PSA 72.43, QED 0.77
Compound (SMILES): COc1ccccc1-c1n[nH]c(SCc2ccccn2)n1
InChIKey: RQCAAYDCORTSQH-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 298.37, ALogP 3.17, HBA 5, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2
InChIKey: MQPMGPXLGDBGOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.97, ALogP 5.19, HBA 8, HBD 0, PSA 61.31, QED 0.37
Compound (SMILES): Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIKey: YYZCXTDBYGXVIS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.58, ALogP 2.25, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCc1c2c(nc3ccc(OC)cc13)COC2
InChIKey: ZMUBQHMEJZWUPV-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 229.28, ALogP 2.84, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: XOVMPUKIBJYVAQ-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 313.74, ALogP 3.77, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): CCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: PXQSNYGKDLPGEB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 3.38, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3ccccc23)c1
InChIKey: GMTQJQWZSDYOLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.34, ALogP 3.83, HBA 5, HBD 0, PSA 68.92, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2c(Cl)cccc2Cl)no1
InChIKey: DCLNIRPYDIHMJF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.14, ALogP 3.09, HBA 5, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: JZWBKZMWHUKZCF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.48, ALogP 1.29, HBA 7, HBD 0, PSA 98.57, QED 0.7
Compound (SMILES): Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZZEVDINNEYLKEU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 388.45, ALogP 3.2, HBA 6, HBD 0, PSA 89.75, QED 0.3
Compound (SMILES): CC(=O)c1cccc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)c1
InChIKey: HYEJDHDKIKMCGK-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 370.47, ALogP 3.1, HBA 4, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(Nc4cccc(C(F)(F)F)c4)n3n2)cc1
InChIKey: DDOKJTOWUAQMTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.38, ALogP 4.87, HBA 6, HBD 1, PSA 64.34, QED 0.53
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1
InChIKey: OGFMCXNUQIDUNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.34, ALogP 3.09, HBA 5, HBD 1, PSA 92.51, QED 0.79
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccc(Br)cn1
InChIKey: SFDGAMGJKMVMDF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.2, ALogP 3.75, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1
InChIKey: DTGKGWCCDRVEJM-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 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIKey: QYYYZSCCRTYXNJ-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 457.6, ALogP 3.22, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIKey: HUIDTNDWKGKPOK-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 366.87, ALogP 3.15, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): NC(=O)Nc1ccc([As](=O)(O)O)cc1
InChIKey: WWXBHTZSYYGCSG-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 260.08
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: RJYKFRJAAHQRED-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 2.71, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nc3cc(C)ccc3[nH]1)oc1ccccc12
InChIKey: ARQOTDOAWOEAFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.49, ALogP 5.51, HBA 5, HBD 2, PSA 80.15, QED 0.37
Compound (SMILES): Cc1occc1C(=O)NCc1cccs1
InChIKey: LRORMQGPIKXOHF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.28, ALogP 2.58, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1
InChIKey: IXCRGIXIFGTJCZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.55, ALogP 3.92, HBA 7, HBD 2, PSA 98.9, QED 0.56
Compound (SMILES): CN1CCN(CCNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)CC1
InChIKey: SKIQCZFUBAVLQG-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 385.44, ALogP 0.76, HBA 6, HBD 1, PSA 61.99, QED 0.7
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIKey: CVQWPGAFJKRQTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.32, ALogP 3.24, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): Oc1ccc(Cl)cc1CNc1ccc(Br)cn1
InChIKey: WAOOGNQIGSJRFC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.58, ALogP 3.82, HBA 3, HBD 2, PSA 45.15, QED 0.91
Compound (SMILES): Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccccc2)c1
InChIKey: LRHPXOAEHGYNME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.45, ALogP 2.85, HBA 6, HBD 2, PSA 90.01, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1
InChIKey: MNPGILARYZHJMK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.36, ALogP 2.46, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: YODRQHQPIPRTGR-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 408.95, ALogP 5.69, HBA 3, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): Cc1ccc(NCc2nnc(S)n2Cc2ccccc2)cc1Cl
InChIKey: NBFSPZRPYODLOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.87, ALogP 4.19, HBA 5, HBD 2, PSA 42.74, QED 0.68
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HYMOXELAAGRNMV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.38, ALogP 0.63, HBA 6, HBD 2, PSA 120.94, QED 0.84
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Cl)cc1
InChIKey: FFTOLZRNACVLRY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.9, ALogP 6.08, HBA 5, HBD 1, PSA 65.78, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIKey: YOAHKNVSNCMZGQ-VEFRVJOJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(C)C1=S
InChIKey: VMCFEMPCUSAJLD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 0.71, HBA 6, HBD 0, PSA 66.23, QED 0.45
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2
InChIKey: SJOYCOIUJIRWMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.74, ALogP 2.3, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): Cc1cc(C)n(CC(C)Nc2nc3nonc3nc2N2CCCCC2)n1
InChIKey: GUZQGHDTUSXVKX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.43, ALogP 2.32, HBA 9, HBD 1, PSA 97.79, QED 0.74
Compound (SMILES): CCOc1c(OC)cccc1C1CC(=O)Nc2cc(OC)c(OC)cc21
InChIKey: ZYMACOCSDXRKRW-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 357.41, ALogP 3.59, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIKey: UZFHJMCHHWFCAT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.42, ALogP 2.21, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)[nH]c3c2)CC1
InChIKey: FVXHYLYYZWGIBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.54, ALogP 2.44, HBA 8, HBD 1, PSA 106.1, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccs1
InChIKey: MSBRSLXQXGMPKL-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 321.38, ALogP 3.09, HBA 5, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: WRZYAIFJTFZSSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.5, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CC1(C)Cc2c(sc(N)c2C#N)C(C)(C)N1
InChIKey: BIQIPEZBYIQBPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.36, ALogP 2.36, HBA 4, HBD 2, PSA 61.84, QED 0.73
Compound (SMILES): COc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C
InChIKey: RYOWJSBMGFZTCN-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 337.42, ALogP 3.33, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): CC(=O)NCCC(=O)NCc1ccc(F)cc1
InChIKey: KNNQASDDZDBVBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.26, ALogP 0.97, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc(OC)c1O
InChIKey: BDRYFZNXAARWKH-PQNHFCOQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.45, ALogP 3.71, HBA 6, HBD 2, PSA 95.21, QED 0.75
Compound (SMILES): CCCCC1CCC(CCCC(C)CCC(=O)O)CC1
InChIKey: XKXZABVYTZBMKA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.47, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccco1)N(Cc1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: XXEJQSQXBVQGIK-BQYQJAHWSA-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 363.41, ALogP 2.65, HBA 4, HBD 0, PSA 67.59, QED 0.77
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C(=O)c2c(F)cccc2F)CC1)C1CC1
InChIKey: SEOPPIOBNRIXGI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.39, ALogP 2.99, HBA 4, HBD 1, PSA 67.23, QED 0.89
Compound (SMILES): C=CCNc1oc(-c2cccc(F)c2)nc1C#N
InChIKey: WVNAQVZOKDYRAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.24, ALogP 2.95, HBA 4, HBD 1, PSA 61.85, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc(OC)c(OC)cc21
InChIKey: DPBYQZYVRWOXDM-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 473.53, ALogP 4.28, HBA 7, HBD 2, PSA 90.82, QED 0.38
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)C1CCCCC1
InChIKey: FRWIZIXUSPIEON-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 358.89, ALogP 2.55, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIKey: PBZLLGQCIFEBIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 3.47, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1c(-c2cccnc2)nc2cccc(C)n12
InChIKey: RCDVKZRXKRQFGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PIKNRBQCPJAZAH-VKSKUSHNSA-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 666.75, ALogP 4.38, HBA 8, HBD 2, PSA 125.2, QED 0.27
Compound (SMILES): C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12
InChIKey: FHAXAMSYZZUKMC-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 402.45, ALogP 3.12, HBA 4, HBD 0, PSA 70.83, QED 0.5
Compound (SMILES): CC(Nc1nc(O)c2c(ncn2Cc2ccccc2)n1)C(=O)O
InChIKey: LVBAFVRFSULYKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.32, ALogP 1.47, HBA 7, HBD 3, PSA 113.16, QED 0.65
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2
InChIKey: OTACCHXQLDLLOZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.48, ALogP 5.13, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIKey: YMFCRONRMWBXJE-PKNBQFBNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 3.97, HBA 5, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)NCc2cccs2)c1
InChIKey: DDQOFCLIZDQICN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.86