lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2C)c2nc(Nc3ccccc3)cc(=O)n12
InChIKey: LTLQSKKWWMHQGP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.42, ALogP 3.11, HBA 8, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): CCCOC(=O)Nc1nnc(CCC)s1
InChIKey: RRDGNQCSDRVDKD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 229.3, ALogP 2.45, HBA 5, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O
InChIKey: YAAIOYQSSKQRHO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.45, ALogP 3.93, HBA 5, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2)Cc2cccnc2)cnn1-c1ccc(F)cc1
InChIKey: HGHDJRDSRGIDQI-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 400.46, ALogP 4.56, HBA 4, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): CCc1nc2ccc(N3CCN(C)CC3)cc2nc1CC
InChIKey: MVCDJCCQUUJUFX-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 284.41, ALogP 2.51, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(O)C(=O)O.OC(COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCCC1
InChIKey: MVDZBWJBJSUMHG-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 347.41, ALogP 3.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIKey: RIYRRYMLFVTXII-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 = 100 nM (pChEMBL 7)
Descriptors: MW 426.52, ALogP 3.41, HBA 5, HBD 2, PSA 104.54, QED 0.67
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: REVFESQLXPQNMY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.38, ALogP 2.34, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: TVTBFQZMXHBUEE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.48, ALogP 3.52, HBA 5, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2C(F)(F)F)=NO1
InChIKey: FGZHVSCSWKMTMJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.32, ALogP 4.53, HBA 3, HBD 1, PSA 50.69, QED 0.74
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2
InChIKey: PBQXLXYGBRGLSV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.69, ALogP 3.23, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): Cl.OC1(c2ccccc2)CCN(Cc2ccccc2)C2CCCCC21
InChIKey: MGZDZUHCLFAIPX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 4383 nM (pChEMBL 5.360000133514404)
Descriptors: MW 321.46, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: UIXBPJVFKXJIDJ-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 375.48, ALogP 3.57, HBA 6, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/C)NCCc2c[nH]c3ccccc23)C1=O
InChIKey: IAIIZGTUTBPXFW-GHRIWEEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.44, ALogP 2.45, HBA 4, HBD 3, PSA 94.3, QED 0.52
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCCCCCC1
InChIKey: YCVCLLKKYFSCEU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.78, ALogP 3.51, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: VJHOKVMYCNDOMR-MKXGPGLRSA-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 489.75, ALogP 4, HBA 5, HBD 1, PSA 82.08, QED 0.66
Compound (SMILES): COc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: ZJLXPZDAUNFCGY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.46, ALogP 3.94, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(O)c3ccccc3)c12
InChIKey: ABKMDXUKNWJKAJ-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 381.43, ALogP 2.89, HBA 5, HBD 2, PSA 88.77, QED 0.61
Compound (SMILES): Cl.Clc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1
InChIKey: AZZUEXCZKATEHO-MERQFXBCSA-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 295.8, ALogP 3.44, HBA 5, HBD 1, PSA 50.95, QED 0.88
Compound (SMILES): Fc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIKey: LAGREOKOUPDZHT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.32, ALogP 2.76, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): CC(C)Sc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: SAFAMSOMMSJDSX-MERQFXBCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.37, ALogP 2.81, HBA 5, HBD 1, PSA 64.94, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YVCFXKVZULKRRB-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 451.48, ALogP 0.61, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccoc2)cc1
InChIKey: ATIQXFYTSDVDTE-QPJJXVBHSA-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 228.25, ALogP 3.18, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: SYFKRGVEMPYMFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.46, ALogP 1.94, HBA 7, HBD 1, PSA 128.08, QED 0.52
Compound (SMILES): CC(C)C1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1
InChIKey: DRNPRPLFISFJBY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.51, ALogP 3.84, HBA 5, HBD 2, PSA 74.15, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: SEYQHFZEMRJDJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.4, ALogP 3.98, HBA 5, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIKey: HCXVIGSCGOMIAO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.42, ALogP 4.2, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O
InChIKey: FUSJPEUOKJZMOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.37, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2Cl)c1
InChIKey: RIXSCZVJTLBQCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.86, ALogP 3.17, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O
InChIKey: HFTGYICHDHHCTL-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 319.43, ALogP 4.07, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1
InChIKey: DPVFHMWNLCQOKP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.55, ALogP 5.27, HBA 7, HBD 1, PSA 81.51, QED 0.35
Compound (SMILES): CC(C)CNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIKey: BWVQPWJYQLXBCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.47, ALogP 2.4, HBA 6, HBD 3, PSA 130.67, QED 0.51
Compound (SMILES): CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: JICSHEYVRHMKLI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.46, ALogP 4.59, HBA 7, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1
InChIKey: FWASOVMWTCKLBJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.36, ALogP 2.58, HBA 4, HBD 2, PSA 84.08, QED 0.68
Compound (SMILES): COc1ccc(OCCSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1
InChIKey: RXZCJLAUDUJSMW-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 467.38, ALogP 4.48, HBA 7, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2N2CCCCC2)cc1
InChIKey: OCAUAABUWCCDBI-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 429.54, ALogP 3.83, HBA 5, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): CSc1ccccc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: IXBTWTPJRRXGFV-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 327.24, ALogP 5.36, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CC1CC(=O)C(C2c3ccccc3CCN2C(=O)CCl)C(=O)C1
InChIKey: NBBCDHNHLILOSC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.81, ALogP 2.54, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: WPPJEUYELFOJND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.44, ALogP 3.74, HBA 7, HBD 1, PSA 98.4, QED 0.61
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)n1
InChIKey: DBGLWWCIXGHCDG-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 486.26, ALogP 4.36, HBA 7, HBD 2, PSA 98.78, QED 0.61
Compound (SMILES): C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1
InChIKey: HIKDBUOGDVGTRM-ICFOKQHNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.62, ALogP 1.92, HBA 6, HBD 2, PSA 64.68, QED 0.22
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1NC(=O)c1cccs1
InChIKey: OWIPOOJFBMCKFH-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 384.48, ALogP 3.17, HBA 6, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): O=S(=O)(CCSc1nnc(O)n1-c1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIKey: RKIYIKNRUZFVSI-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 437.47, ALogP 2.45, HBA 9, HBD 1, PSA 103.54, QED 0.46
Compound (SMILES): CC1(C)C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2[S+]1[O-].O
InChIKey: XMAVPNAEIKAWRO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.4, ALogP -0.12, HBA 4, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): CCC(C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)OC
InChIKey: YQHCAFAFTWEDMP-HQVZTVAUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.35, ALogP 2.4, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)nc2-c2ccccc2)cc1C
InChIKey: AWPAJRFNDHQYNS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.42, ALogP 4.26, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: FYVCDSDONYOVAZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.43, ALogP 0.92, HBA 7, HBD 1, PSA 130.29, QED 0.57
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: XMRZQULVLRGVHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.43, ALogP 1.89, HBA 7, HBD 0, PSA 110.06, QED 0.42
Compound (SMILES): Cc1ccc(COc2ccc(CNCCCN3CCCCCC3=O)cc2)cc1
InChIKey: PTSZFBBKTHGNNY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.53, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NCc1ccccc1
InChIKey: MGJRFJOYHPUKRD-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 304.85, ALogP 3.55, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2
InChIKey: GBGKBFVAWIFLDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.43, ALogP 2.4, HBA 5, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: QYQQQJYXLDPSBO-BQYQJAHWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.33, ALogP 2.16, HBA 5, HBD 1, PSA 77.77, QED 0.63
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12
InChIKey: UFNOGMROBMXWCI-LDADJPATSA-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 472.51, ALogP 1.45, HBA 9, HBD 1, PSA 126.19, QED 0.44
Compound (SMILES): O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)NC1CC1
InChIKey: QLPRETYFUAAUSR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.43, ALogP 3.04, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1
InChIKey: IKZAUHGPXSRQRY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.46, ALogP 2.06, HBA 4, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCOC(=O)c1sc([S+](C)[O-])c2c1CCc1conc1-2
InChIKey: USHCPDWUWDCEDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 2.42, HBA 6, HBD 0, PSA 75.39, QED 0.64
Compound (SMILES): CCC(Sc1nccn1C)C(=O)Nc1nnc(C)s1
InChIKey: USUPWVAAGCOCSN-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 297.41, ALogP 2.09, HBA 7, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): Cc1nc2c(=O)oc3ccccc3c2n1-c1ccccc1
InChIKey: QEILFVKVBAOMAK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): Nn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl
InChIKey: IAEMMAYBTOLSEH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.17, ALogP 3.63, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): O=C(O)/C(=C1/OC(=O)c2ccccc21)c1ccccc1
InChIKey: FYVAVBJZCHTYMI-BUHFOSPRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.25, ALogP 2.81, HBA 3, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): COc1ccc(C(C)NC(=O)c2ccncc2)cc1OC
InChIKey: KIEKUDVEGPETPH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 286.33, ALogP 2.59, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)C2COc3ccccc3O2)o1
InChIKey: CVUAMUXCJXFQSX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.51, ALogP 3.14, HBA 6, HBD 2, PSA 101.24, QED 0.49
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1
InChIKey: HXPRALPBRKKPGI-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 388.51, ALogP 1.13, HBA 5, HBD 0, PSA 83.99, QED 0.77
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCOCC2)s1
InChIKey: DZWSLKICBDWGLX-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 326.42, ALogP 1.31, HBA 6, HBD 1, PSA 84.42, QED 0.85
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCSc2ccc(Cl)cc2)cc1
InChIKey: ODBBRHZJOQHNCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.95, ALogP 4.55, HBA 4, HBD 2, PSA 50.69, QED 0.18
Compound (SMILES): CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
InChIKey: IKEAGXHFOZOHTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.37, ALogP 0.89, HBA 6, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1
InChIKey: CANDJMZQDPZIOD-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 357.46, ALogP 1, HBA 7, HBD 0, PSA 64.86, QED 0.8
Compound (SMILES): O=C(O)CCn1c(SCCOc2ccccc2F)nc2ccccc21
InChIKey: KDJQNRBTQUVLJM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.41, ALogP 3.82, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CC(=O)NCc1ccc(-c2csc(-c3cccs3)n2)cc1
InChIKey: MDODCRMGLKISJY-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 314.44, ALogP 4.17, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: MCEZUFFQJKFTEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 2.68, HBA 6, HBD 0, PSA 60.47, QED 0.71
Compound (SMILES): CCOC(=O)Cn1c(=N)n(CCOc2ccc3ccccc3c2)c2ccccc21.Cl
InChIKey: MEFLBMJAFVISTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.46, ALogP 3.72, HBA 6, HBD 1, PSA 69.24, QED 0.49
Compound (SMILES): CC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIKey: CFNGWFMBOLNLDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.47, ALogP 5.33, HBA 7, HBD 0, PSA 91.52, QED 0.36
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIKey: KALKZDFQSNIVEO-OVCLIPMQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.27, ALogP 3.31, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c1
InChIKey: YVVVFQXSOPFZIX-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 3.82, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: XAPKFAAUXNYINI-FMIVXFBMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.25, ALogP 3.05, HBA 4, HBD 0, PSA 79.82, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NCc3ccccc3)s2)o1
InChIKey: IRMIILRFQPZFMY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 3.82, HBA 8, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccn2)n2nc(-c3ccccc3Cl)nc2N1
InChIKey: VKPUKGJWNRBANT-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 366.81, ALogP 2.77, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1
InChIKey: OLEJMFOGDZWTFM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 315.73, ALogP 2.11, HBA 4, HBD 2, PSA 96.61, QED 0.88
Compound (SMILES): Cc1csc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)n1
InChIKey: FONSRLOMUWWQIA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.39, ALogP 2.67, HBA 6, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Cc1cc(C)n2nc(N)c(N=Nc3ccccc3)c2n1.Cl
InChIKey: ZZWZVJCDTLXDQG-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 266.31, ALogP 3.34, HBA 6, HBD 1, PSA 80.93, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1
InChIKey: FQNPAXNFZVBKJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 2.59, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: SVVABIHPCOCHPI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.32, ALogP 3.55, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1
InChIKey: RLKHTMDJFMUGEW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.98, ALogP 4.37, HBA 4, HBD 2, PSA 47.61, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: VEWHYIWQHDPCGG-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 424.84, ALogP 4.31, HBA 4, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIKey: LYNRVKGESMFMPJ-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 357.44, ALogP 2.75, HBA 7, HBD 1, PSA 85.84, QED 0.62