lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccnc1SCC(=O)N1CCCCCC1
InChIKey: KYXUJVSRUDFCHR-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 294.38, ALogP 2.27, HBA 4, HBD 1, PSA 70.5, QED 0.86
Compound (SMILES): O=C(CCCn1c(=O)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ADTFWIRSYHTMBO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 383.42, ALogP 2.86, HBA 5, HBD 0, PSA 58.69, QED 0.68
Compound (SMILES): Cc1nn(C)c(-c2nnc(S)n2-c2ccccc2)c1Cl
InChIKey: ZHVYZWINRPBCTM-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 305.79, ALogP 2.92, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): COC(=O)c1c(NS(C)(=O)=O)sc2c1CCCC2
InChIKey: FRIOXYPSVNXEJK-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 289.38, ALogP 1.78, HBA 5, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): Cn1c(=O)cc(OCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21
InChIKey: OUVHBZRDNAFMKI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.43, ALogP 2.41, HBA 5, HBD 0, PSA 54.78, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: BYUNIXCXMTZCHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.53, ALogP 4.47, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): N=C(NOC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: CBQHRZBYQRVNES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.72, ALogP 2.35, HBA 4, HBD 2, PSA 75.07, QED 0.52
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIKey: RRQWBTKEQFHVRJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.54, ALogP 3.57, HBA 7, HBD 2, PSA 110.28, QED 0.54
Compound (SMILES): CCNc1oc(COc2ccccc2F)nc1C#N
InChIKey: WVFXPHRZWYQRMC-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 261.26, ALogP 2.7, HBA 5, HBD 1, PSA 71.08, QED 0.9
Compound (SMILES): CCCC[S+]([O-])CC(COc1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIKey: HCGFQGWAHYICOX-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 394.92, ALogP 4.49, HBA 4, HBD 0, PSA 58.59, QED 0.44
Compound (SMILES): Cc1cc(C)c2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: XWDDRFBFMPHBAZ-RMKNXTFCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.51, ALogP 4.24, HBA 4, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1
InChIKey: AZZGFNDBOPOTGR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.45, ALogP 1.68, HBA 7, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): Cc1cccc2c(=O)cc(C)n(Cc3ccccc3)c12
InChIKey: WWJQUQWRCWNYSY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.34, ALogP 3.67, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): Cc1ccnc2nc(C(=O)OCC(=O)NCCc3ccccc3)nn12
InChIKey: BBZMBKQGUNLUQU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 339.36, ALogP 0.95, HBA 7, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
InChIKey: WDEAKMXEZRUYOK-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.4, ALogP 3.69, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MXGUPFAMZNUIEZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 5.72, HBA 4, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccncc2)c(C)c1
InChIKey: WNVPQYIAFATMAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1
InChIKey: PHQLIQXVYQWUAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.33, ALogP 2.63, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): CN(C)c1nc(C#N)nc(N(C)C)n1
InChIKey: MYBKPKPQXBMXMV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 192.23, ALogP -0.12, HBA 6, HBD 0, PSA 68.94, QED 0.65
Compound (SMILES): CCOC(=O)c1ccccc1NCN1C(=O)CSC1=O
InChIKey: VTCOKHMYDNKANP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.33, ALogP 1.93, HBA 6, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(=O)n2nc(-c3ccc(C)cc3)nc2s1
InChIKey: JLUKKVXYZRZODR-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 315.35, ALogP 2.3, HBA 7, HBD 0, PSA 73.56, QED 0.69
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)NCc1ccco1
InChIKey: TZHDJRYFEDHJEC-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 359.41, ALogP 2.06, HBA 8, HBD 1, PSA 95.07, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O
InChIKey: SRIKEVHBJPZBFZ-YPKPFQOOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 2.56, HBA 5, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: KUOGOBFNEMDHFE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.41, ALogP 4.2, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccc(F)cc4Cl)c3nc2c1
InChIKey: KVMBEMHWVWMHFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.77, ALogP 3.66, HBA 6, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nnc(S)o1
InChIKey: HNFIJWNVPWXSOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 192.24, ALogP 2.33, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): O=C(CSC1CCCCC1)Nc1nccs1
InChIKey: JRPOFFNYARYKLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.4, ALogP 3.15, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCCO3)C1c1ccc(F)cc1
InChIKey: YKILRQIFJMFKJA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.5, ALogP 4.16, HBA 5, HBD 1, PSA 77.1, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1ccco1
InChIKey: FREFVUBIPNVQHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1
InChIKey: WWCWSLDFKQSHIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.41, ALogP 2.41, HBA 8, HBD 0, PSA 86.45, QED 0.36
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: QTWJTFHZPUIXOE-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 321.35, ALogP 2.8, HBA 6, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ccc2nc(-c3ccccc3)cn2n1
InChIKey: FQRBIDMAWDBGGB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.5, ALogP 4.53, HBA 6, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): COCCNC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: RGPDTABDYRZNTG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.42, ALogP -0.2, HBA 8, HBD 1, PSA 95.22, QED 0.57
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(O)c1Cc1ccccc1F
InChIKey: XGQXTEIQMSXMJF-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 434.43, ALogP 3.13, HBA 7, HBD 2, PSA 97.98, QED 0.5
Compound (SMILES): CCOCCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIKey: WYECIXJJYXFYDK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.51, ALogP 0.84, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=C(NCCC1=CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XHVZFCDYPKJVIW-INIZCTEOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.4, ALogP 2.87, HBA 2, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: BLGRBZGATQHLNS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.45, ALogP 1.78, HBA 6, HBD 1, PSA 105.92, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: SPQILRTXEOLYJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.56, ALogP 3.55, HBA 7, HBD 1, PSA 115.15, QED 0.46
Compound (SMILES): CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1
InChIKey: ZUZWKPSYEQRTKN-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 496.03, ALogP 3.47, HBA 5, HBD 2, PSA 108.72, QED 0.5
Compound (SMILES): CCOc1ccc(OCC)c(Nc2cc(C)nc3nc(C)nn23)c1
InChIKey: DWTOAFMSZNZMDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.39, ALogP 3.28, HBA 7, HBD 1, PSA 73.57, QED 0.75
Compound (SMILES): CCn1c2c(c(C)[n+]1CC)C(=O)CC(C)(C)C2.[I-]
InChIKey: GOKAMTJXPZNHLP-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 235.35, ALogP 2.28, HBA 2, HBD 0, PSA 25.88, QED 0.72
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)c1ccc(Br)o1
InChIKey: YEQYZYWQLHSMMR-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 320.19, ALogP 4.17, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccco3)ccc21
InChIKey: BMWOLMXPIMAROR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 4.66, HBA 3, HBD 1, PSA 47.17, QED 0.6
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2ccc(C)cc2)s1
InChIKey: XAIBWKKDTSVSEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 2.68, HBA 7, HBD 1, PSA 81.18, QED 0.61
Compound (SMILES): COC(=O)c1ccc(COC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: LEXFUHGUZHSTBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 459.48, ALogP 1.62, HBA 8, HBD 0, PSA 124.12, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: WGMNNNNUVIAZQG-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 426.89, ALogP 3.82, HBA 7, HBD 1, PSA 86.11, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
InChIKey: APYYXNFKAFNCGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.38, ALogP 2.44, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Clc1ccc(-c2cc(COc3ccccc3)no2)cc1Cl
InChIKey: BGCXRVQYEHAZBO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.18, ALogP 5.23, HBA 3, HBD 0, PSA 35.26, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cc1
InChIKey: CUCJKEPGZFEMJM-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 407.47, ALogP 2.3, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): COc1ccc(-c2oc3ncn(CCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: WGUNEXACBFLUET-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 460.53, ALogP 3.79, HBA 8, HBD 1, PSA 85.74, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: GSNKIISOASPDRH-BQYQJAHWSA-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 333.43, ALogP 4.04, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: XCZZYGLITBKBPJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.35, ALogP 4.81, HBA 5, HBD 0, PSA 76.04, QED 0.5
Compound (SMILES): Cc1nnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2c1nnn2Cc1ccccc1
InChIKey: KICCUSYYZRLDSM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.47, ALogP 3.92, HBA 7, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCC(C)CC1
InChIKey: DFCOTVQVNTXONE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.57, ALogP 3.38, HBA 6, HBD 1, PSA 63.27, QED 0.7
Compound (SMILES): Cc1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C
InChIKey: OQRODWLIUBNBSG-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 372.56, ALogP 4.57, HBA 6, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)noc1-c1ccc(Br)o1
InChIKey: OOIPEIUVTNFRBW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.11, ALogP 3.18, HBA 5, HBD 0, PSA 65.47, QED 0.81
Compound (SMILES): O=C(NCCOc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIKey: ZBQWXDVLRFDJLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.78, ALogP 3.2, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: XBXPHFLGJUURMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.94, ALogP 2.2, HBA 7, HBD 1, PSA 79.16, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C2CCCCC2)cc1
InChIKey: VXTNTWYJIYNNFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.96, ALogP 4.52, HBA 5, HBD 1, PSA 109.62, QED 0.48
Compound (SMILES): Oc1ccc(N=Nc2ccccc2)cc1
InChIKey: BEYOBVMPDRKTNR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 198.22, ALogP 3.81, HBA 3, HBD 1, PSA 44.95, QED 0.73
Compound (SMILES): CCc1ccc(-c2c(C)sc(NC(=O)C3CCC3)c2C#N)cc1
InChIKey: DILBKSKFEHCPGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.45, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1
InChIKey: PBWAMMDVIMLGAN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.91, ALogP 5.94, HBA 5, HBD 1, PSA 78.93, QED 0.42
Compound (SMILES): COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)C(N(O)C(=O)Nc2ccccc2)C1(C)C
InChIKey: ZTJYVXFXSNSMOZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.5, ALogP 2.25, HBA 6, HBD 3, PSA 131.52, QED 0.32
Compound (SMILES): Cc1ccc(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)cc1
InChIKey: WAKAFONDADPOIZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.38, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: BIBFAJNEBAYEMB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.48, ALogP 2.99, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-]
InChIKey: YSQNAGIVDNCZDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.4, ALogP 2.54, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: LPLZEVYMEFQPKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489, ALogP 3.18, HBA 6, HBD 1, PSA 93.41, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccco2)no1
InChIKey: MPHNYXGIZYEALO-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 234.25, ALogP 2.82, HBA 4, HBD 1, PSA 68.27, QED 0.87
Compound (SMILES): CC1CCCN(C(=O)Cn2nnc(-c3ccccc3F)n2)C1
InChIKey: FAHLQSHQPIAXCN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.34, ALogP 1.74, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): CCN(CC(=O)NC(c1ccccc1)c1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: ZSZREHAKXWTLGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.52, ALogP 4.06, HBA 5, HBD 2, PSA 78.35, QED 0.44
Compound (SMILES): CCOc1ccccc1N1CN(CC)CN=C1S
InChIKey: CADCLDJXCRAWCX-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 265.38, ALogP 2.43, HBA 4, HBD 1, PSA 28.07, QED 0.85
Compound (SMILES): COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1C(C(=O)OC)CC2
InChIKey: YMPUJZJKXKWHEM-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 339.41, ALogP 2.72, HBA 6, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): CC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12
InChIKey: JQRMVDOOOSTCBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.52, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.53
Compound (SMILES): COc1ccccc1Cc1nc(-c2ccc(C)cc2)no1
InChIKey: HMCFDTODLVTOJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 3.64, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YFTCWBJJXOTRPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.59, ALogP 1.45, HBA 11, HBD 1, PSA 160, QED 0.23
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: GYVKGWGRCTXWEH-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 410.47, ALogP 2.38, HBA 6, HBD 1, PSA 85.57, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)C1=NOC2(C=CC(=O)C=C2)C1
InChIKey: UWUVOZZSSZJAKJ-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 249.27, ALogP 1.54, HBA 5, HBD 0, PSA 64.96, QED 0.66
Compound (SMILES): CC1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2S1
InChIKey: BFJWEJHPELWPGR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.33, ALogP 3.99, HBA 4, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): COc1ccc(OCc2nc(-c3ccc(F)c(F)c3)cs2)cc1
InChIKey: USLOOPUHVUCYFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.36, ALogP 4.68, HBA 4, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1
InChIKey: AGLRVQFITFFTRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.58, ALogP 2.37, HBA 9, HBD 2, PSA 137.31, QED 0.48
Compound (SMILES): CCOc1cccc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CCC(C)C5)c(=O)oc12
InChIKey: BTGYIKWAZFTXBZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.48, ALogP 4.28, HBA 6, HBD 1, PSA 85.19, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: FSKSVPYYRDWVDD-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 422.51, ALogP 3.67, HBA 7, HBD 0, PSA 96.18, QED 0.62
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccccc3)s2)n1
InChIKey: REEGAFRJKHCIHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.53, ALogP 3.05, HBA 9, HBD 2, PSA 106.1, QED 0.43
Compound (SMILES): COC(=O)C1C(c2ccccc2)C(C(=O)OCc2ccco2)C1c1ccccc1
InChIKey: ITOVSSYSAXUENV-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 390.44, ALogP 4.31, HBA 5, HBD 0, PSA 65.74, QED 0.59
Compound (SMILES): CCSc1c(-c2ccccc2)nc2c(C)cccc2c1C(=O)O
InChIKey: DPUXSPXVCNCGBM-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 5.02, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1
InChIKey: MXFWUCAVDGVINS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 0.41, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2cc(C(C)=O)c(Nc3ccccc3)s2)cc1
InChIKey: DHTQLGNYKGYCOK-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 351.43, ALogP 4.93, HBA 5, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Nc1nc(F)cc(N2CCCCCC2)n1
InChIKey: DLLBXAJJFSSIAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.26, ALogP 1.58, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIKey: NAVZOISWHCGSKA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.9, ALogP 4.4, HBA 4, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F
InChIKey: CYBPFZNCCVMZPA-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 345.22, ALogP 3.04, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: GWGQYIUQJQAYJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.81, ALogP 4.72, HBA 5, HBD 2, PSA 72.09, QED 0.64
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCCN2CCN(c3ccc(OC)cc3)CC2)C1=S
InChIKey: QAFWJAQXSMLLJO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 539.7, ALogP 3.06, HBA 7, HBD 1, PSA 77.59, QED 0.44
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCC3=CCCCC3)[n+]2[O-])cc1
InChIKey: VJNCCYQQDJEHCF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.39, ALogP 2.72, HBA 7, HBD 1, PSA 109.16, QED 0.27