lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIKey: KXTOONSIFLGUPE-VWLOTQADSA-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 510.57, ALogP 4.08, HBA 7, HBD 2, PSA 123.94, QED 0.33
Compound (SMILES): COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1
InChIKey: XNQJBVPZJSQKOG-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 301.41, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIKey: HZQFWKSOCUAMFL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 3.11, HBA 7, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): Cc1cccc(N=C(S)N(Cc2ccco2)C(C)c2cccs2)c1
InChIKey: OMDKOQCMXRMQMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.52, ALogP 5.83, HBA 3, HBD 1, PSA 28.74, QED 0.35
Compound (SMILES): CCOC(=O)Cc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: GLOVNXHMWBECAR-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 314.3, ALogP 2.17, HBA 8, HBD 2, PSA 110.37, QED 0.69
Compound (SMILES): CC(C)NC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: WXEIXIWVQGUNRQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 2.33, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1OCC(=O)O
InChIKey: CQKCFHDCGITRJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.41, ALogP 3.45, HBA 6, HBD 2, PSA 96.72, QED 0.62
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3nc2O)C2CCCC2)cc1
InChIKey: OJMFRUZETINIEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CCOc1cc(/C=C/C(=O)O)ccc1OCCO
InChIKey: XDUZVSSGBMLMOU-GQCTYLIASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.27, ALogP 1.55, HBA 4, HBD 2, PSA 75.99, QED 0.72
Compound (SMILES): O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: LLUGKYFXGKDQNS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 379.78, ALogP 3.07, HBA 5, HBD 3, PSA 121.57, QED 0.42
Compound (SMILES): Cc1nc(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)cs1
InChIKey: DNQQCJKMJKGUHH-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 381.82, ALogP 3.74, HBA 6, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2c(Cl)cc(OC)cc2OC)c1C
InChIKey: DSUHAHRLWWUFCZ-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 408.88, ALogP 4.05, HBA 5, HBD 2, PSA 89.65, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1OC
InChIKey: GIFGFWQCEXOFTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 5.25, HBA 6, HBD 2, PSA 80.68, QED 0.43
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: KJFPHPYOAYAOMX-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 365.43, ALogP 3.12, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)c1
InChIKey: XYPFUCMRLGNLML-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.78, ALogP 4.26, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccccc1Br
InChIKey: LGTOTIULDBEWSN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6952 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.3, ALogP 4.38, HBA 4, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 4499 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1
InChIKey: LQILMYFLKIFSPT-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 451.57, ALogP 1.04, HBA 8, HBD 2, PSA 130.73, QED 0.54
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2ccc(F)cc12
InChIKey: RSUWLJIANWBTGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.25, ALogP 2.34, HBA 3, HBD 3, PSA 86.76, QED 0.53
Compound (SMILES): COc1ccc(-c2csc(COC(=O)C(C)(C)C)n2)cc1
InChIKey: QQULOSJCIASIMO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.4, ALogP 3.91, HBA 5, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CC(C)CCNC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HRECTGSQPJTAOA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.41, ALogP 3.46, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1
InChIKey: CGBXUOUMCZINOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: AXAZSKUPXPQRQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.47, ALogP 4.18, HBA 8, HBD 1, PSA 111.33, QED 0.49
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KWBNDLSDVVMUEV-GOSISDBHSA-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 433.9, ALogP 4.43, HBA 7, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3sc4cc(F)ccc4c3Cl)C2=O)cc(OC)c1OC
InChIKey: LLHXFUWJEYTEGB-ZDLGFXPLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 551.02, ALogP 5.19, HBA 8, HBD 1, PSA 94.17, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UATPTRKWMFZYHE-QGHDBFBESA-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 693.77, ALogP 5.35, HBA 8, HBD 0, PSA 99.54, QED 0.23
Compound (SMILES): CCNC(S)=NNC(=O)c1cc(-c2cccc(OCC)c2)nc2ccccc12
InChIKey: WHJXIWCUBWBYPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.5, ALogP 3.84, HBA 4, HBD 3, PSA 75.61, QED 0.26
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-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 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): CCCCNC1=NC(=O)C(CC(=O)NCCc2ccc(OC)cc2)S1
InChIKey: WYXINHCWBDIWBV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.48, ALogP 2.13, HBA 5, HBD 2, PSA 79.79, QED 0.66
Compound (SMILES): COC(=O)c1ccc(OCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)cc1
InChIKey: DUNRFENRDPENEZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.38, ALogP 1.17, HBA 8, HBD 2, PSA 138.43, QED 0.57
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccccc3)nc(C)n2)cc1
InChIKey: MXJBFFPMFAENPX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.36, ALogP 4.5, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(S)=NN2CCOCC2)c1
InChIKey: ICBWYQNKRMUTSE-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 297.38, ALogP 1.65, HBA 5, HBD 2, PSA 55.32, QED 0.5
Compound (SMILES): CC1=C(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2C1=O
InChIKey: SVAPXOHWMORBFJ-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 307.31, ALogP 3.15, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1
InChIKey: MMUAUBALVYHPDB-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 404.5, ALogP 3.96, HBA 6, HBD 0, PSA 67.68, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1
InChIKey: YVLAALJJTKYCFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.39, ALogP 3.76, HBA 8, HBD 0, PSA 94.91, QED 0.38
Compound (SMILES): CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIKey: RQPJBTONBURBMQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 451.89, ALogP 2.16, HBA 8, HBD 2, PSA 131.62, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: ICJYMTLBNNQGCK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.37, ALogP 5.18, HBA 5, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: GTFOTXQFXHOBJY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.26, ALogP 2.82, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)o1
InChIKey: FAAVRSZKJJBSRO-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 453.56, ALogP 3.22, HBA 6, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): CCc1nc(SCc2ccc(F)cc2)nc(O)c1C#N
InChIKey: IIUPFRTWPLSMHK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 289.33, ALogP 3.05, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nc3ccccc3s2)o1
InChIKey: FISHXSJIKGOBDN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.43, ALogP 3.98, HBA 8, HBD 1, PSA 94.05, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1
InChIKey: UPTUCBJLZVOUIH-NOCYUORASA-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 340.34, ALogP 1.65, HBA 4, HBD 3, PSA 108.64, QED 0.66
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1
InChIKey: LHFVEQSJXVVIBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.39, ALogP 6.11, HBA 4, HBD 2, PSA 81.42, QED 0.44
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3noc4c3CCCCC4)CC2)c1
InChIKey: BTPXRAWZWMAPHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.47, ALogP 3.52, HBA 4, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIKey: YTBLBUCXWXBYTR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1
InChIKey: HOCMPYZCTOOHOQ-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 312.09, ALogP 2.79, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIKey: ZYWKDZFDUPWFBV-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.27, ALogP 3.25, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2)sc1C
InChIKey: XRHGILXNYJWLHY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.36, ALogP 3.24, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: GINHARQEZJAYHT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.43, ALogP 3.3, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1COc2ccccc2O1
InChIKey: XMQZGSNYWVVHHS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.55, ALogP 3.48, HBA 9, HBD 1, PSA 102.06, QED 0.59
Compound (SMILES): COCC(C)NC(=O)c1cc2cc(OC)ccc2[nH]1
InChIKey: LPLUMFPBJGLPKS-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 262.31, ALogP 1.94, HBA 3, HBD 2, PSA 63.35, QED 0.87
Compound (SMILES): COc1ccc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)c(OC)c1
InChIKey: VVSOQKOHTCASCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.36, ALogP 5.34, HBA 6, HBD 3, PSA 109.76, QED 0.33
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: WSWLCDCYVBTYJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.37, ALogP 2.91, HBA 8, HBD 1, PSA 124.32, QED 0.39
Compound (SMILES): CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIKey: KUXHLGBQGNYBLP-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 398.58, ALogP 3.57, HBA 4, HBD 1, PSA 40.63, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIKey: IYANEBMJJATVDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.28, ALogP 3.68, HBA 4, HBD 0, PSA 49.62, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
InChIKey: FTSCAFCBIYERSG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1
InChIKey: WGZDSFYVSJQPMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.35, ALogP 1.64, HBA 7, HBD 0, PSA 64.78, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3nc(COc4ccc(C)cc4)c(C)o3)cc2)c1
InChIKey: QUTHCBLIINQDJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.49, ALogP 5.8, HBA 5, HBD 1, PSA 73.59, QED 0.4
Compound (SMILES): Cn1nc(CC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIKey: XNPCUSNFAOCXGB-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 299.37, ALogP 1.92, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc(OC)c1OC
InChIKey: KILFJESVXCBOGL-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP 2.29, HBA 8, HBD 1, PSA 101.05, QED 0.81
Compound (SMILES): CCCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21
InChIKey: VWIVVYLFOLDUDZ-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 489.63, ALogP 4.5, HBA 9, HBD 1, PSA 97.42, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C
InChIKey: NWLXQHNIOUJTGA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.46, ALogP 3.09, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)OCO2
InChIKey: QQMGDNHWGABDQQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.39, ALogP 3.49, HBA 7, HBD 1, PSA 90.66, QED 0.54
Compound (SMILES): CCCCCCc1ccc(-c2ncc(N)cn2)cc1
InChIKey: XSCOPVUZVBHGEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.36, ALogP 3.85, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: TXQBGRCLXWHDFT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 366.44, ALogP 2.1, HBA 6, HBD 1, PSA 98.5, QED 0.77
Compound (SMILES): O=C(CNC(=S)N(Cc1ccccc1Cl)C1CCCC1)NCCN1CCOCC1
InChIKey: APCIXIPYGXUBBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.03, ALogP 2.41, HBA 4, HBD 2, PSA 56.84, QED 0.61
Compound (SMILES): CCOc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1
InChIKey: TWSDVVLVSKXWAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.4, ALogP 3.39, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccccc1
InChIKey: XHPQLCFYRGYKAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP 3.69, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: SGEGTIIJHLHULJ-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 339.48, ALogP 4.77, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: BPUDHGHUCJPSAB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 1, PSA 81.31, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1C(O)CN1CCC2(CC1)OCCO2
InChIKey: NBYZXJNMGRLEDE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.4, ALogP 2.35, HBA 4, HBD 2, PSA 57.72, QED 0.91
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)NC1CCCCC1
InChIKey: AUDFWKXKZMBVAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 1.65, HBA 4, HBD 2, PSA 84.08, QED 0.81
Compound (SMILES): O=C1COc2cc(S(=O)(=O)CCC(=O)N3CCCCC3)c(Cl)cc2N1
InChIKey: IFOGRKRPMDNLBQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.86, ALogP 1.85, HBA 5, HBD 1, PSA 92.78, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(F)cc1
InChIKey: HXOOESROJHMMSY-FNORWQNLSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.25, ALogP 1.8, HBA 5, HBD 2, PSA 114.48, QED 0.51
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-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 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: HNDRHGRGMINNSD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.53, ALogP 5.48, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: AEVSEJRAHLUEDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.4, ALogP 2.86, HBA 5, HBD 2, PSA 109.75, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccncc2)CC1
InChIKey: NLGDDELIUSMQRK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.39, ALogP 2.1, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1.[Cl-]
InChIKey: CKINWLPITKTYNS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.41, ALogP 4.31, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CCc2ccccc2C1
InChIKey: GYZAYHSANFPNCD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.47, ALogP 1.4, HBA 4, HBD 1, PSA 86.37, QED 0.88
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JFKPYUBHTOUKDP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.53, ALogP 2.69, HBA 7, HBD 1, PSA 89.35, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: HYMFJDOCRJHHTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)[n+]([O-])c(-c2ccco2)c(C)[n+]1[O-]
InChIKey: TXQSLPNOAMHPEH-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 282.3, ALogP 2.5, HBA 3, HBD 0, PSA 67.02, QED 0.54
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: QGNOYSZWDXZRBS-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 324.34, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COC(=O)c1c(C#N)c(N)nc2c1CCCC2
InChIKey: KTHIJTUJUXPDDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 60150 nM (pChEMBL 4.21999979019165)
Descriptors: MW 231.25, ALogP 1.2, HBA 5, HBD 1, PSA 89, QED 0.73
Compound (SMILES): Nc1nc(SCC(=O)N2CCc3ccccc32)nc(O)c1-c1ccccc1
InChIKey: ZPHATIJXBSCHRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 3.11, HBA 6, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1Cl
InChIKey: WJXXXROAIVDBQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476, ALogP 3.81, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)CC
InChIKey: YHSLYPIAMNDHBL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 231.32, ALogP 0.61, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
InChIKey: SMXZUFJBPSHPDW-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 379.38, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4C)n3)c2C)cc1Cl
InChIKey: GLIRFCBTWLEZON-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.92, ALogP 4.62, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): O=C1CCCCc2sc(Br)c([N+](=O)[O-])c2N1
InChIKey: YEOVAOQAYKPKAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.15, ALogP 3.08, HBA 4, HBD 1, PSA 72.24, QED 0.64