lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O
InChIKey: UXJFQCIWWJJBFG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.59, ALogP 3.63, HBA 6, HBD 2, PSA 103.23, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)C
InChIKey: LELGUTJFXHZIHF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.41, ALogP 4.19, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)c(C)n1-c1ccccc1
InChIKey: YETZHKJFQFHIOR-HJWRWDBZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.35, ALogP 3.37, HBA 7, HBD 2, PSA 114.31, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC2=NCCS2)cc1OC
InChIKey: ZTQSFUDGRZFONO-GQCTYLIASA-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 292.36, ALogP 1.94, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): COc1ccccc1OCC(=O)NCCNC(=O)COc1ccccc1OC
InChIKey: YDNWUWYTAMYSEN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.42, ALogP 1.39, HBA 6, HBD 2, PSA 95.12, QED 0.57
Compound (SMILES): CCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: OEPCBYXNGPMMHX-LFIBNONCSA-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 399.47, ALogP 3.48, HBA 7, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1OC
InChIKey: KMLRNOFQZSXJPH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.82, ALogP 5.75, HBA 5, HBD 0, PSA 48.65, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C(C2(O)C(=O)Nc3ccccc32)CO1
InChIKey: KZVVSRYIOMVFDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.3, ALogP 1.21, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)CC2)cc1
InChIKey: CDLNNHFGJJAHSX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.4, ALogP 2.57, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: TTWSYXDBOSZXTO-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 374.44, ALogP 4.39, HBA 4, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1
InChIKey: VGZZOPKFEVHPIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.94, ALogP 3.53, HBA 5, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: JKISYNJFTRNQKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.97, ALogP 4.63, HBA 5, HBD 1, PSA 65.79, QED 0.55
Compound (SMILES): Cc1cc(Cl)ccc1OCC(O)CN1C(C)CCCC1C.Cl
InChIKey: NOBIRPCUQZHBEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.85, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCN(CC)CCOCCOc1ccc(Cl)c2ccccc12
InChIKey: VRNFMFWOAQRBIL-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.85, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: SJLCNDQCMAYZLA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 461.35, ALogP 4.5, HBA 5, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1
InChIKey: UMCJPPCMHPGGGA-OCIWPYAKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 562.54, ALogP 3.15, HBA 9, HBD 2, PSA 200.37, QED 0.21
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(Nc4cccc(OC)c4)nc32)cc1
InChIKey: BBQAAVFLORYYJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 3.24, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): Cc1ccc(OCCn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIKey: BGIGPVIONDRRMD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.32, ALogP 2.69, HBA 6, HBD 0, PSA 87.26, QED 0.53
Compound (SMILES): CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1
InChIKey: BGDKAVGWHJFAGW-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.21, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: ZHPYYPIGQHJFKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.42, ALogP 3.37, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Clc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: VFCSCFYJARCXSF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.76, ALogP 5.03, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): O=C(c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: WCDSDQFIQNRKNV-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 391.22, ALogP 3.42, HBA 5, HBD 0, PSA 72.68, QED 0.45
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc3ccccc3cc2O)cc1OC
InChIKey: JRUQJYQRNZHPII-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 516.58, ALogP 5.16, HBA 8, HBD 1, PSA 97.66, QED 0.34
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: ASYHJCPZWQIFAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.24, ALogP 2.29, HBA 6, HBD 2, PSA 141.61, QED 0.56
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1
InChIKey: KWBGQUSGCVQRIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 3.15, HBA 6, HBD 1, PSA 89.02, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCN3CCOCC3)cc(C)nc21
InChIKey: UTBXKOCFJVVPEY-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 340.43, ALogP 1.95, HBA 7, HBD 1, PSA 67.58, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCC(=O)c2ccccc2)cc1
InChIKey: PRRXIGOVBLICCK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 269.3, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
InChIKey: BWEJXHTYTJOPNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.49, ALogP 5.15, HBA 5, HBD 2, PSA 97.64, QED 0.48
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(F)c(F)c1
InChIKey: ULJKPZYNYGEEOX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.48, ALogP 3.54, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccc(C(C)C)cc2)s1
InChIKey: QBVOTPIOPJHTQM-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 382.51, ALogP 2.94, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCOc1ccccc1OC(C)C
InChIKey: ZHEGJJBIWUGAFU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.4, ALogP 3.95, HBA 5, HBD 0, PSA 46.15, QED 0.65
Compound (SMILES): CNC(=O)C(Sc1nc(C)nc2c1oc1ccccc12)C(C)=O
InChIKey: IBMJWDCQFOQJLZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.38, ALogP 2.48, HBA 6, HBD 1, PSA 85.09, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1cccnc1.O=C(O)C(=O)O
InChIKey: GYOIRLYWPIRHDU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 1.14, HBA 6, HBD 2, PSA 100.63, QED 0.72
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIKey: KXJADVLOOHFQQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.31, ALogP 3.17, HBA 7, HBD 2, PSA 107.4, QED 0.33
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2N=CC=C[C@@H]32)cc1
InChIKey: LNYWTMYBPVNJNB-MYGLTJDJSA-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 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccn3)c2)CC1
InChIKey: KBTNNPFOJORJSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.45, ALogP 2.75, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: GLMXMCCGBQKNOF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.81, ALogP 4.84, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: DIMYACCFVLIZQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 3.04, HBA 7, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)o1
InChIKey: XXRMWUOUQUEENZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.41, ALogP 3.62, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1OC
InChIKey: MECATYCUNYVSMD-CPNJWEJPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.49, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3ccc(C(=O)O)cc3)ccc12
InChIKey: RYAFDNHYHGHKLI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2007 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.39, ALogP 4.54, HBA 5, HBD 1, PSA 85.97, QED 0.4
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2n1
InChIKey: BBDFSDPMFNFYKL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.48, ALogP 3.83, HBA 5, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: RUAVJTVVXHZXPF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.12, ALogP 4.45, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): COc1ccc(Cc2c(N)nc(N)nc2N)cc1
InChIKey: URPSMUQVJJOSII-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 245.29, ALogP 0.82, HBA 6, HBD 3, PSA 113.07, QED 0.74
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1
InChIKey: QQEPCMMKOBKLQP-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 282.3, ALogP 2.47, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(=O)O[C@@H]1C(CO[Si](C)(C)C(C)(C)C)=C(Br)C(=O)[C@@H]2O[C@]12C
InChIKey: SKMOFBACQDORIZ-IJEWVQPXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.36
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIKey: XHCDDUJYKHCZTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.57, ALogP 4.1, HBA 7, HBD 4, PSA 124.44, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-n2cncn2)nc1
InChIKey: IXRCQJJTSCHAFO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.27, ALogP 2.05, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: ZQKVPFKBNNAXCE-WFIJOQBCSA-L
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1
InChIKey: AHTAJCMQJMNEES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.63, ALogP 3.97, HBA 9, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: PTNFULRWIAXSHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 2.9, HBA 7, HBD 2, PSA 99.79, QED 0.51
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: QBAMSWGNEGKELL-LBWPDWBLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 963.21, ALogP -0.57, HBA 19, HBD 5, PSA 315.71, QED 0.03
Compound (SMILES): CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC
InChIKey: FPUKMOOZLRJXRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.41, ALogP 2.85, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: YQSLEUWHWUBKLA-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 865.02, ALogP -3.18, HBA 19, HBD 5, PSA 315.71, QED 0.02
Compound (SMILES): COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: PPYPAHBZIUWAHA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.28, ALogP 1.57, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(N)s3)sc2c1
InChIKey: FNSOAGXPCPYPNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 2.47, HBA 9, HBD 2, PSA 103.02, QED 0.68
Compound (SMILES): CC(C)Nc1nc(-c2ccccc2)nc(-n2ccnc2)n1
InChIKey: UQEXOFCAYJFPPD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.34, ALogP 2.54, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(c1cccc(F)c1F)N1CCCc2ccccc21
InChIKey: KXEJVYJYCRHFJK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.28, ALogP 3.56, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12
InChIKey: JGIYPOIEJZBYNH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.41, ALogP 3.26, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: TVLBYOMAXPTPPQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.47, ALogP 1.08, HBA 6, HBD 0, PSA 92.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NNc2cc(C)nc(NNC(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: PSWDYRRVPDLOFP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.45, ALogP 2.32, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): COCC1CCCCN1C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1
InChIKey: WNWOPAVPKVAQIG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.52, ALogP 3.11, HBA 4, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(C(C)C(=O)N1CCc3ccccc31)CC2
InChIKey: ZSJDWVCIWPOXML-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.46, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Clc1ccc2nc(CSc3ccccc3)cn2c1
InChIKey: CRDFONUBVPHKSJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.78, ALogP 4.28, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl
InChIKey: IZWSDOWFXDLDSH-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 312.75, ALogP 1.37, HBA 5, HBD 2, PSA 90.65, QED 0.63
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: SKJFQDYGDDOQEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.49, ALogP 5.09, HBA 6, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1
InChIKey: VFCQPKICFCUHPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.43, ALogP 3.53, HBA 6, HBD 0, PSA 81.87, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: KRECIDINTYZSHC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.34, ALogP 3.61, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(CNCCOc2ccc(OC)cc2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: KJWFLANXTPIJBZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.49, ALogP 2.26, HBA 8, HBD 3, PSA 116.38, QED 0.36
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: RTRQFNIJVIMWIH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.53, ALogP 3.1, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)C(Cl)=C(Cl)Cl)cn1
InChIKey: ARRYTWLDUDIQJR-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 281.53, ALogP 2.91, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: RSMUEVVDWZBOAM-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 337.23, ALogP 5.43, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC(=O)Nc2ccccc2OC)cc(C(=O)OC)c1
InChIKey: OUGGWDUMQALPIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 2.91, HBA 6, HBD 2, PSA 102.96, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1
InChIKey: PWBOYEHUXQGFOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.47, ALogP 2.77, HBA 9, HBD 1, PSA 112.99, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NNC3=NCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1
InChIKey: CZZLEPWAAKSFKT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.51, ALogP 3.83, HBA 7, HBD 2, PSA 93.43, QED 0.47
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Cl)cc3)cn3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: QEPUEYAFKJNCPP-UHFFFAOYSA-M
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 387.89, ALogP 5.18, HBA 2, HBD 0, PSA 18.04, QED 0.44
Compound (SMILES): Cc1ccccc1-n1nc(CSc2nc3ccccc3[nH]2)c(-c2ccccc2)c1N
InChIKey: VMERFPYAXUQMTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.53, ALogP 5.6, HBA 5, HBD 2, PSA 72.52, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cccc(O)c2)c1
InChIKey: KCTMRTNTEAGLQH-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 329.38, ALogP 2.95, HBA 7, HBD 2, PSA 69.4, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3c[nH]nc3-c3ccc(F)cc3)nc2c1
InChIKey: VKFNKSVMQQGUMN-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.37, ALogP 4.46, HBA 3, HBD 2, PSA 81.15, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2nnn(C(C)(C)C(=O)OC)n2)cc1
InChIKey: JXJOUYQWFSEAKQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 2.43, HBA 7, HBD 0, PSA 79.13, QED 0.58
Compound (SMILES): O=c1cc(O)oc2c1c(=O)n(Cc1ccccc1)c1ccccc21
InChIKey: OUQLVFIVQQFUGE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.32, ALogP 2.86, HBA 5, HBD 1, PSA 72.44, QED 0.58
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1
InChIKey: PAOUUKZJSKITKI-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 407.46, ALogP 3.1, HBA 7, HBD 1, PSA 106.32, QED 0.51
Compound (SMILES): CC(C)Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: MLDVKCPDKYABTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.55, ALogP 5.49, HBA 7, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): COc1cccc2sc(NNC(=O)COc3ccccc3)nc12
InChIKey: LHBSCBCREBVNES-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.38, ALogP 2.83, HBA 6, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)N1CCOCC1
InChIKey: JERNHJKJBJXLTA-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 471.51, ALogP 3.45, HBA 7, HBD 1, PSA 89.99, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)N(C)C2=O)cc1
InChIKey: CMNJPCSSBYHLND-FLIBITNWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.33, ALogP 2.23, HBA 4, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: BHKRBHTUSIAVQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.54, ALogP 3.8, HBA 6, HBD 1, PSA 88.08, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1-n1nnnc1-c1cccs1
InChIKey: GYALLDBEEZAHIB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.75, ALogP 3.35, HBA 5, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): O=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: UYBXSKMNTSZFBK-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 420.56, ALogP 4.77, HBA 6, HBD 0, PSA 49.33, QED 0.48