lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIKey: IOHZHCQOCBROFI-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 304.32, ALogP 0.68, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIKey: QFXPMNWELUNACY-UNOMPAQXSA-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 351.4, ALogP 3.43, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WKUZVZWTTQNJEO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.76, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12
InChIKey: INTFXNLMNVSVFC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.25, ALogP 3.24, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCc1cccc2c(-c3ccccc3)c3c(nc12)OCC3
InChIKey: QWZQPTUXDTYIRV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.35, ALogP 4.4, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1
InChIKey: QCYZECYBINWFAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.54, ALogP 2.95, HBA 8, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3nccs3)nc2n1
InChIKey: JHQIYTNTYGUGOE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.31, ALogP 1.45, HBA 7, HBD 1, PSA 85.07, QED 0.76
Compound (SMILES): COc1ccccc1C1CN=NC12CCCc1ccccc1C2=O
InChIKey: SXUZYCMSVQZBKB-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 320.39, ALogP 4.2, HBA 4, HBD 0, PSA 51.02, QED 0.83
Compound (SMILES): Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C
InChIKey: WTYUAPWNBROVGR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 242.3, ALogP 1.3, HBA 5, HBD 2, PSA 95.41, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIKey: SJXWLTLBIFRQQM-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 548.55, ALogP 6.23, HBA 6, HBD 2, PSA 109.41, QED 0.27
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1
InChIKey: LAOJVIFEGKYZEX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.39, ALogP 2.31, HBA 7, HBD 2, PSA 80.55, QED 0.88
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2C)c(C)n1C
InChIKey: UDDGUTYNMYTQJA-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 340.45, ALogP 3.41, HBA 6, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): COCCNC(=O)c1ccc(-c2csc(C)n2)cc1
InChIKey: OXRKOCOWIIHNJO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 2.49, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(C)(CC)CC2=O)cc1
InChIKey: ZSTXFOWBWREAJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.36, ALogP 2.93, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): O=C(c1cnn(-c2ccc(Cl)cc2)c1)c1ccccc1O
InChIKey: IUHJXLFNKATJBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.73, ALogP 3.46, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)NN)c12
InChIKey: CXCDZHIYBLZXCO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.42, ALogP 3.06, HBA 6, HBD 2, PSA 85.83, QED 0.34
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: LDTGTRMLODVHGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 1.59, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccc2cccnc12
InChIKey: DAGLKMLVHYYMAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.75, ALogP 4.53, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CNC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: SRKJMWQDOAKGLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.97, ALogP 4.28, HBA 6, HBD 3, PSA 100.44, QED 0.35
Compound (SMILES): O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: XZHHCYQZMFZCNZ-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 385.9, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(COc3ccc(Cl)cc3Cl)sc21
InChIKey: WCNKRFHCOBUMEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.21, ALogP 5.54, HBA 4, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): N#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIKey: PCDSVGGOZLHSAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.49, ALogP 5.01, HBA 6, HBD 0, PSA 63.73, QED 0.41
Compound (SMILES): Cc1nc2cc(C(=O)N3c4ccccc4CC3C)ccc2s1
InChIKey: XPEQBTRLWGLTCH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.41, ALogP 4.2, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: KXTBOHRVIRNSTE-UZLBHIALSA-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 405.45, ALogP 1.78, HBA 7, HBD 1, PSA 86.69, QED 0.69
Compound (SMILES): CCCCCCn1c(=O)nc(NCc2ccccc2OC)[nH]c1=O
InChIKey: RSSPSZUPOMGVCS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.13, HBA 6, HBD 2, PSA 89.01, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(OC)c1OC
InChIKey: WRMKKPCGARQORO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 492.35, ALogP 5.15, HBA 6, HBD 2, PSA 94.09, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1
InChIKey: JRHSQCMKXBCIHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.45, ALogP 4.11, HBA 5, HBD 2, PSA 92.18, QED 0.55
Compound (SMILES): Cc1ccc(N2C(S)=NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1
InChIKey: FMPQCKISLAKUSP-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 415.95, ALogP 4.31, HBA 4, HBD 1, PSA 45.14, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12
InChIKey: UFEBPIZUJRVZRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 4.27, HBA 6, HBD 0, PSA 72.22, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIKey: VCEGQOYXVVGZHU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.43, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CCN1CCS/C1=C\C=C\C1=[N+](CC)CCS1.[I-]
InChIKey: GESKGLZQRFOWRW-UHFFFAOYSA-M
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 269.46, ALogP 2.63, HBA 3, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): Cc1ncn2cc(-c3ccc(Cl)cc3Cl)nc(O)c12
InChIKey: ANHPAYQMAQGGCL-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 294.14, ALogP 3.72, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCC2)o1
InChIKey: HCQDXGMDUZPPGD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.48, ALogP 4.17, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1Cl
InChIKey: KQSKZCVAGGGWGX-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 426.26, ALogP 5.72, HBA 4, HBD 2, PSA 79.54, QED 0.41
Compound (SMILES): CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.[Na+]
InChIKey: XKTMIJODWOEBKO-UHFFFAOYSA-M
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 668.84, ALogP 6.47, HBA 6, HBD 1, PSA 117.82, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C
InChIKey: PAPQYVXYBWOOPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.5, ALogP 2.91, HBA 8, HBD 1, PSA 121.3, QED 0.67
Compound (SMILES): COCCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: GGVFUYLBQRFNOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.47, ALogP 1.25, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): Cc1nc2c(=O)[nH]c(=S)n(C)c2nc1C
InChIKey: RWNSYATVVIYQDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.27, ALogP 1, HBA 5, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): CC(C)C1C2=C(CC(C)(C)CC2=O)ON1c1ccccc1
InChIKey: AZFLSHFJGOJQBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.39, ALogP 4.11, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IXUQUZXFSJGBDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.39, ALogP 3.94, HBA 5, HBD 2, PSA 109.54, QED 0.54
Compound (SMILES): O=C(CSC1=NCCS1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MGGYSCKBYIMSHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.92, ALogP 2.82, HBA 5, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): Cc1nnc(Sc2nc3ccccc3o2)c2ccccc12
InChIKey: UBDIBIXZYAOBOH-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 293.35, ALogP 4.23, HBA 5, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O
InChIKey: CXHVPBGOYNWKBJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 2.85, HBA 8, HBD 0, PSA 77.57, QED 0.35
Compound (SMILES): O=C(O)CN1C(=O)c2ccc(Oc3cccc4c3C(=O)N(CC(=O)O)C4=O)cc2C1=O
InChIKey: YLPWHIPCVVOSRI-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 424.32, ALogP 0.84, HBA 7, HBD 2, PSA 158.59, QED 0.64
Compound (SMILES): COCCNC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1cccc(C)c1
InChIKey: YHBPDYMVIKWZFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.55, ALogP 3.61, HBA 6, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1
InChIKey: XWFMPHKLOUPDEA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT1 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.38, ALogP 2.04, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CN1CCC23CCCC[C@H]2C1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChIKey: RWTWIZDKEIWLKQ-UQHHGKDMSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: KQTVBGCJXVWNLM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.56, ALogP 2.91, HBA 7, HBD 1, PSA 109.16, QED 0.51
Compound (SMILES): Cc1ccc2ncnc(Oc3ncccc3[N+](=O)[O-])c2c1
InChIKey: QDMUXDRMXGMWJX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.26, ALogP 3.03, HBA 6, HBD 0, PSA 91.04, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: QVRFTTMETXOWJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.41, ALogP 3.71, HBA 8, HBD 1, PSA 95.98, QED 0.64
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cccc1c32
InChIKey: CFVDATSREJFCFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.47, ALogP 4.1, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): CCOC(=O)c1sc2nc(-c3cccnc3)ccc2c1N
InChIKey: FMJHSFKDRAECLG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.36, ALogP 3.12, HBA 6, HBD 1, PSA 78.1, QED 0.75
Compound (SMILES): CCCOc1ccc(CCN2CCC(=O)NC2=O)cc1C
InChIKey: ALKFOYXLMFQGBN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.36, ALogP 2.27, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12
InChIKey: WIYCHVPXQBOAGA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.56, ALogP 3.95, HBA 7, HBD 2, PSA 105.56, QED 0.28
Compound (SMILES): Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(F)cc2)[n+]2ccccc2)cc1
InChIKey: HVRZYBVQGWHGBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.09, HBA 3, HBD 1, PSA 32.98, QED 0.32
Compound (SMILES): O=C(CCCCl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: DHBBLKFYPVDXFT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.86, ALogP 3.37, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): N=C(NOC(=O)CCc1ccccc1)c1ccc(Cl)cc1
InChIKey: GSJUTPQHHQKMJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.76, ALogP 3.35, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1
InChIKey: BQOVVEJDXLCQPF-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 388.29, ALogP 4.5, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1
InChIKey: BVGWAPQYAVOGPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.58, ALogP 2.54, HBA 8, HBD 0, PSA 96, QED 0.54
Compound (SMILES): O=C(c1cccs1)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: HHVUVBZOZXNSCX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.38, ALogP 1.21, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC(C)C2
InChIKey: NVDFKQLULUJTAD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.98, ALogP 5.79, HBA 5, HBD 2, PSA 63.25, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc2c(c1)OCO2
InChIKey: WEPVLRZTUKAVMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.26, ALogP 2.48, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): O=C(c1csc2ccccc12)N1CCCCCC1
InChIKey: QLQOMSZWECJNAR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.37, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cn1nnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21.[Br-]
InChIKey: GLBZWFDWPDKRHX-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.63, ALogP 2.55, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(=O)NC3CC3)c(OC)c2)ccc1NC(=O)NC1CC1
InChIKey: XGOGMONLNQBDKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.47, ALogP 3.94, HBA 4, HBD 4, PSA 100.72, QED 0.56
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: KYAFFXZDEXPSNK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.29, ALogP 1.87, HBA 4, HBD 2, PSA 88.41, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2c1=O
InChIKey: XEUVJZJSYWTKAL-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 337.38, ALogP 2.58, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1
InChIKey: LUZUAYAKZLCOCQ-BHHNFLQBSA-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 254.29, ALogP 3.18, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIKey: VAAPDGVOQIGZBE-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 342.4, ALogP 3.43, HBA 8, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)Cc2ccccc2)c1
InChIKey: ABIMWATYNIJAJC-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 299.4, ALogP 2.97, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC(=O)OC1COC(N2CCc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O
InChIKey: FFSQKNAKTIJTOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.39, ALogP 1.11, HBA 10, HBD 0, PSA 134.51, QED 0.29
Compound (SMILES): O=[N+]([O-])c1c(O)nc(/C=C\c2ccc(O)c(O)c2)nc1O
InChIKey: MLSWHGPRFDEWHW-RQOWECAXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.22, ALogP 1.38, HBA 8, HBD 4, PSA 149.84, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC(=S)NCC(C)C)oc2ccccc12
InChIKey: ROMHZZXNYAUBJG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.39, ALogP 3, HBA 3, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-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 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Oc1ncnc2nc3n(c12)CCCCC3
InChIKey: WPTNSDZMHJZGJK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 204.23, ALogP 1.26, HBA 5, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): Nc1ccccc1N/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: GXVDGLYHVXQMDR-WYMLVPIESA-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 354.41, ALogP 2.53, HBA 5, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N
InChIKey: FMOYOCBGWVTVIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.73, ALogP 4.54, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1
InChIKey: FOWHCHXNSAEJPW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 1.37, HBA 6, HBD 2, PSA 93.89, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1
InChIKey: RZCKBHLCUSAVNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.46, ALogP 2.42, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CSc1cccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)c1
InChIKey: TZFQELKUMHJTKA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.5, ALogP 3.86, HBA 6, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: CVSVBTMIMNEFEC-MOMDTQCHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 576.61, ALogP 4.53, HBA 7, HBD 1, PSA 80.7, QED 0.47
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CKEVQJNBTZDXDZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 1.77, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FQIMBGAHNJTRIQ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.4, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCn1c(C(=O)c2ccccc2OC)nc2ccccc21
InChIKey: GZILTSRYGZBDPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 3.69, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1
InChIKey: ANWJYCOVBYEGBX-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 436.56, ALogP 3.62, HBA 7, HBD 1, PSA 76.88, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1
InChIKey: JPHCUGFGYTZMTH-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 360.21, ALogP 4.41, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JGLAMLYYRXHDLM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.42, ALogP 1.03, HBA 5, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): CC1CCCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)C1
InChIKey: OYWDKKRYPQSBNX-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 293.37, ALogP 3.59, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CCOc1ccc(CN(CCCl)CCCl)cc1C(=O)OC.Cl
InChIKey: HOESZQXBVYPVAM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.24, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cccn2c(N)c(-c3ccccc3)nc12
InChIKey: LJOFRAMALMJSSL-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 223.28, ALogP 2.89, HBA 3, HBD 1, PSA 43.32, QED 0.69