lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: POIBQBDMOHFCFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1nc(O)nc(O)c1CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
InChIKey: SGGQARGIXZLXTQ-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 425.51, ALogP 3.11, HBA 10, HBD 3, PSA 143.49, QED 0.4
Compound (SMILES): CCc1cc2c(cc(C(=O)O)n2C)s1
InChIKey: ODOWKMBLADZFJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 209.27, ALogP 2.5, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NCCn1cccn1
InChIKey: HUUISRXIKLLRFA-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 377.4, ALogP 0.67, HBA 5, HBD 2, PSA 79.26, QED 0.74
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: SUMOKPIHVGAOAB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67470 nM (pChEMBL 4.171000003814697)
Descriptors: MW 336.35, ALogP 3.3, HBA 4, HBD 3, PSA 106.91, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: FCACGETWKYZTAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 325.77, ALogP 2.77, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1
InChIKey: SZICYTQLNSXHIM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.63, ALogP 3.77, HBA 7, HBD 1, PSA 113.22, QED 0.33
Compound (SMILES): Cl.N=c1ccn(Cc2ccccc2Cl)cc1
InChIKey: WXBHSELYWGVHSZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.69, ALogP 2.67, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)NCC1CCCO1
InChIKey: CCAAADZVMYHQNU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.55, ALogP 1.43, HBA 10, HBD 2, PSA 125.54, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1
InChIKey: YNJWNURPTDDXPA-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 477.52, ALogP 2.82, HBA 8, HBD 0, PSA 110.81, QED 0.41
Compound (SMILES): CN(C)c1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)cc1
InChIKey: LIIHRDKLHXRZIR-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 467.53, ALogP 3.05, HBA 9, HBD 2, PSA 109.06, QED 0.41
Compound (SMILES): CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: ALCSAJMCUCMDLJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.27, ALogP 3.73, HBA 4, HBD 0, PSA 71.1, QED 0.48
Compound (SMILES): CCOC(=O)c1cccnc1SC(CC)C(=O)NCc1ccco1
InChIKey: QBNOLOVGUISKRL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.42, ALogP 3.04, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): O=S(=O)(O)c1nnc2sc3ccccc3n12
InChIKey: JEJBMUYQEHMPFY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.28, ALogP 1.19, HBA 6, HBD 1, PSA 84.56, QED 0.66
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1
InChIKey: XIGNUYHQUWPWNN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 391.45, ALogP 2.73, HBA 8, HBD 1, PSA 110.49, QED 0.6
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: AORGIWUYLBUSIX-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 496.97, ALogP 1.35, HBA 7, HBD 1, PSA 112.4, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)cc1
InChIKey: ROLADOHOUVAESJ-NEAWXCLQSA-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 438.56, ALogP 5.71, HBA 4, HBD 1, PSA 61.45, QED 0.53
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O
InChIKey: ZTLZGWDERZVHNS-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 658.57, ALogP 1.05, HBA 15, HBD 5, PSA 241.86, QED 0.11
Compound (SMILES): O=C(O)c1cccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1
InChIKey: KEWCXUVGESEIRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.91, ALogP 4.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): C=CCN(CC=C)c1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl
InChIKey: QXRVOTZUKGGLSO-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 341.8, ALogP 2.94, HBA 5, HBD 1, PSA 66.81, QED 0.7
Compound (SMILES): CCOc1ccc(C(=S)N2CCCC2)c(OCC)c1
InChIKey: LYBQRTYCFWGNCA-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 279.4, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3
InChIKey: FJHMXPZPCZGCQS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.76, ALogP 2.65, HBA 6, HBD 0, PSA 65.1, QED 0.47
Compound (SMILES): Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(N(C)C)cc1
InChIKey: QWIGBFJHGZPJDF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.5, ALogP 3.78, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): Cc1cc2c(C)nc(-c3ccccc3)nc2o1
InChIKey: BVRDDGBKFXWGMO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.26, ALogP 3.51, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)nc1
InChIKey: HWBNYAVEICJOTN-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 296.78, ALogP 2.95, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): Cc1nc2nc(Cc3ccccc3)nn2c(O)c1Cl
InChIKey: JPIMWPBTYHMQAV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.71, ALogP 2.38, HBA 5, HBD 1, PSA 63.31, QED 0.78
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccccc1F.O=C(O)C(=O)O
InChIKey: IMUBLVDMLUSHKO-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 250.32, ALogP 2.64, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1
InChIKey: FTZMPDMWTJKQCX-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 441.29, ALogP 3.37, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1
InChIKey: MERHQDJAILWTAP-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 475.62, ALogP 4.05, HBA 6, HBD 1, PSA 95.91, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1
InChIKey: VLSUTYCAROHIPF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.46, ALogP 1.61, HBA 5, HBD 2, PSA 107.72, QED 0.75
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1
InChIKey: LCYKSZATLLIAFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.37, ALogP 2.39, HBA 6, HBD 1, PSA 90.14, QED 0.71
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WELDAWMWOZJKMC-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 436.52, ALogP 4.99, HBA 6, HBD 1, PSA 93.93, QED 0.62
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC
InChIKey: IKGOHJGTCUNJPW-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 23107 nM (pChEMBL 4.639999866485596)
Descriptors: MW 375.45, ALogP 2.36, HBA 7, HBD 0, PSA 75.03, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIKey: UCGJIMXLYHXLST-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 357.39, ALogP 3.84, HBA 6, HBD 1, PSA 94.36, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIKey: UKZPNMVKPGEOBC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 415.45, ALogP 3.42, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: MFSGVFFNQZCRKC-OUKQBFOZSA-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 360.41, ALogP 4.75, HBA 3, HBD 2, PSA 71.34, QED 0.62
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1
InChIKey: JUADAACURKGNDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.27, ALogP 4.05, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-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 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1sccc1-n1cccc1
InChIKey: MKXQZGCRTNDUKF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.23, ALogP 4.69, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: LMQLBFGGBUCAPF-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 402.25, ALogP 4.94, HBA 4, HBD 2, PSA 87.04, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5cccc(Cl)c5)(O4)C3C2=O)cc1
InChIKey: VRENHHWLKYOLMR-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: HKSLEYLCENARKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.48, ALogP 4.85, HBA 5, HBD 2, PSA 89.8, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KZQDCLLBKQXWSX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 2.51, HBA 7, HBD 2, PSA 93.96, QED 0.5
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1C
InChIKey: ZUWLDPJBSZWFOH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.23, ALogP 3.98, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): CS(=O)(=O)N1CCN(C(S)=NCc2ccc(Cl)cc2)CC1
InChIKey: GLBJJQXTXRLIOT-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 347.89, ALogP 1.7, HBA 3, HBD 1, PSA 52.98, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl
InChIKey: GYBBEKUJDGMGHT-CSKARUKUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.95, ALogP 5.74, HBA 5, HBD 2, PSA 67.16, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1csnn1
InChIKey: RDTRBMIBTMVFJD-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 264.33, ALogP 1.66, HBA 5, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(CCC3CCCC3)nc3ccccc23)no1
InChIKey: BGSNRDWFRRFRDX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.52, ALogP 4.78, HBA 6, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): Br.CCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: XIPIGBANQYXQID-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 283.33, ALogP 2.81, HBA 5, HBD 1, PSA 63.92, QED 0.73
Compound (SMILES): CC(NCCC1=CCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: ZVRUFYMWIYBSFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 1.79, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCCC2)C(Cl)(Cl)Cl)cc1F
InChIKey: YQZYYHOIITXJNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.65, ALogP 4.35, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): N#Cc1c2n(c3c(S)ncnc13)CCCCC2
InChIKey: UFOBHGWLEPTLSI-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 244.32, ALogP 2.32, HBA 5, HBD 1, PSA 54.5, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1OC
InChIKey: BTWQQJSPCWAOAO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 6367 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.41, ALogP 3.61, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CN1C(=S)SC(N(O)C(=O)Nc2ccccc2)C1(C)C
InChIKey: ZAVWCZXKLDFJTP-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.43, ALogP 2.98, HBA 4, HBD 2, PSA 55.81, QED 0.5
Compound (SMILES): COc1ccccc1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: AEGHNVIUXMRJME-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.42, ALogP 3.57, HBA 4, HBD 0, PSA 48, QED 0.82
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)c1
InChIKey: NCXDIIXMQWZHHQ-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 427.51, ALogP 4.03, HBA 9, HBD 1, PSA 95.07, QED 0.44
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2cccc(OC)c2)c(=O)c2ccccc12
InChIKey: VWXKSENGHBZPDY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.37, ALogP 2.11, HBA 6, HBD 1, PSA 86.63, QED 0.7
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N2CCC(C)CC2)c1
InChIKey: NSODBLHTQPCGHB-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 290.36, ALogP 1.68, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: GEYJWDDSXZPWST-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.49, ALogP 3.81, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1
InChIKey: XNWVMEZVMAUDEB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: QGFUSUNISSHGDD-CSKARUKUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.03, ALogP 4.69, HBA 6, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): SC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIKey: KFUPVMCNARYHKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.23, ALogP 4.8, HBA 2, HBD 1, PSA 24.72, QED 0.73
Compound (SMILES): COCCn1nnnc1C(c1ccccc1OC)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: BUMJYXXPUKKYNN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.5, ALogP 2.38, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: LXXYNCQFLJKWPX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.79, ALogP 2.97, HBA 2, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCCC3)c3ccccc3n2)cc1C
InChIKey: CGPOPEFAVJUOPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.46, ALogP 5.14, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): Nc1ncc(Br)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XHLHBFYLAOFYRN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.19, ALogP 4.26, HBA 4, HBD 2, PSA 85.08, QED 0.67
Compound (SMILES): CC1(N=C(S)Nc2ccccc2)CCS(=O)(=O)C1
InChIKey: RPTANTGNTSCLAJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.41, ALogP 1.96, HBA 3, HBD 2, PSA 58.53, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)cc(C)c1
InChIKey: NHLLIAFRFUHODG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.51, ALogP 4.52, HBA 6, HBD 3, PSA 118.9, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CC(C)OC(C)C2)cc1
InChIKey: AUPNBNMVMZEFDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 3.75, HBA 5, HBD 0, PSA 72.68, QED 0.47
Compound (SMILES): CCn1c(SCC(=O)NCCc2ccccc2)nnc1C(C)C
InChIKey: HHYGOVJKJYZNLX-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 332.47, ALogP 2.87, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)c1ccco1
InChIKey: XPDGICTXPUIDQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.32, ALogP 2.68, HBA 5, HBD 0, PSA 79.83, QED 0.64
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)cc1C
InChIKey: XQFGAWASOFLKQB-ZDUSSCGKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.42, ALogP 2.72, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1F
InChIKey: FSBRTBVTIRFXOF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.57, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCCC4)ccc3C2=O)c1OC
InChIKey: KDYCINZJPNFGIP-BKUYFWCQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.47, ALogP 3.71, HBA 6, HBD 0, PSA 74.3, QED 0.66
Compound (SMILES): Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIKey: RBZIPXMDFOGWHC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.71, ALogP 0.67, HBA 6, HBD 2, PSA 113.8, QED 0.48
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(O)cc2)c2c1CCCC2
InChIKey: QSNQOVVRCSWLNX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 3.26, HBA 4, HBD 2, PSA 93.83, QED 0.79
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])Nc1cc(F)ccc1F
InChIKey: RWHNPUHTGWQGAM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.34, ALogP 3.67, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COC(=O)c1sc(NC(=O)c2cc3c(s2)CCCC3)nc1C
InChIKey: GAGLUCGJDREVMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.44, ALogP 3.43, HBA 6, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COCC1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1
InChIKey: MFEWEIMFKYDKDH-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 377.49, ALogP 4.11, HBA 5, HBD 0, PSA 51.39, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1
InChIKey: PCDJYWDCDHAQKE-FNORWQNLSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.25, ALogP 3.91, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Clc1ccc(OCCCN2CCCC2)cc1Cl.O=C(O)C(=O)O
InChIKey: ZVASVRCRIFPNLA-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 274.19, ALogP 3.86, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1cccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)c1
InChIKey: VZFLMFWCXYXZDE-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 398.47, ALogP 3.15, HBA 10, HBD 1, PSA 94.82, QED 0.5
Compound (SMILES): CCNc1sc(C(=O)c2cccs2)c(N)c1C#N
InChIKey: TXBXBBFFDOLOPB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.37, ALogP 2.93, HBA 6, HBD 2, PSA 78.91, QED 0.84
Compound (SMILES): CCc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BSCVPHMFPNAWOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.32, ALogP 3.34, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1
InChIKey: SOSZVWLJTUTIFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.78, ALogP 2.76, HBA 3, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1
InChIKey: XUKJJHYJUQXCTJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 3.35, HBA 4, HBD 2, PSA 84.48, QED 0.71
Compound (SMILES): Cc1ccc(N(C)C(=O)Oc2cccc3ccc(C)nc23)cc1
InChIKey: MWIGRGMJHVFEFD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 306.37, ALogP 4.49, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)cs2)cc1
InChIKey: ZBPQUNMVVILBPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.5, ALogP 3.82, HBA 6, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): CC(=O)c1sc2nsc(SCCN3CCCC3)c2c1N
InChIKey: WLGMOXHXQGODFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.5, ALogP 3.33, HBA 7, HBD 1, PSA 59.22, QED 0.67
Compound (SMILES): CC(C)n1nccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: GEZJJGFYLSJLGP-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 389.91, ALogP 4.51, HBA 4, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2Cl)cc1
InChIKey: YUHHBIZXMBXMMZ-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 493.01, ALogP 5.2, HBA 6, HBD 2, PSA 101.57, QED 0.38