lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Sc2c(C#N)c(-c3ccccc3)nn2C)cc1
InChIKey: WHFZLUKOOQAAMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.41, ALogP 4.42, HBA 4, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1
InChIKey: LXYBVRZTHQQCSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.54, ALogP 4.25, HBA 6, HBD 3, PSA 121.8, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1OC
InChIKey: JQAIUXYVUZKHKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.57, ALogP 4.94, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): COCCn1cnc2c1c(=O)n(CC(=O)OCC#N)c(=O)n2Cc1ccccc1
InChIKey: QVQZIENZFWXBIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.39, ALogP 0.12, HBA 10, HBD 0, PSA 121.14, QED 0.5
Compound (SMILES): Cc1cc2ncn(CCOc3ccccc3C#N)c2cc1C
InChIKey: YLSBXLPYFBSIBQ-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 291.35, ALogP 3.6, HBA 4, HBD 0, PSA 50.84, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1
InChIKey: COSBMASZTZGDNP-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 471.61, ALogP 2.86, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O
InChIKey: JTHXKWOVBNJPJE-YWEYNIOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 284.72, ALogP 1.98, HBA 5, HBD 2, PSA 84.91, QED 0.81
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)ccc21
InChIKey: UOVWVRWFJLVCDP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.43, ALogP 1.18, HBA 7, HBD 1, PSA 107.24, QED 0.63
Compound (SMILES): Cc1nc2ncnn2c(O)c1NC(=O)CCc1ccccc1
InChIKey: FGAWPUPFDACDGH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.32, ALogP 1.71, HBA 6, HBD 2, PSA 92.41, QED 0.76
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\NNC(=O)c3cccnc3)c3ccccc3C2=O)cc1
InChIKey: LVMPOFYMBAYDCM-STZFKDTASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.45, ALogP 2.55, HBA 6, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(NC2=NCCCS2)cc1
InChIKey: WLCUEKRKHPLFJS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.28, ALogP 3.61, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O
InChIKey: SPHSSXJRJZRQQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.45, ALogP 3.81, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1
InChIKey: ZFEDEQYJWGTWCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.92, ALogP 3.98, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): CSc1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: NMGOADIZHKKMQD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 283.4, ALogP 3.61, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: SAPAEMOEEPGPLO-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 430.51, ALogP 3.1, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CC1CCCc2ccccc21.CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1.O=CO
InChIKey: CZRXLHSHUNERNM-SHMXNBKQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.69
Compound (SMILES): COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3ccc(C)s3)o2)c1
InChIKey: YPWKLHLLOCJCAK-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 401.49, ALogP 3.3, HBA 7, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): CSc1nc2ccc(NC(=O)c3ccccn3)cc2s1
InChIKey: LHWVRSDAUUGLBM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.4, ALogP 3.67, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2noc(-c3cccs3)n2)c1
InChIKey: SQURSOAJNRVVBR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.27, ALogP 3.37, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): CN1CCN(CCCNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: IBTAKOALDBEZBF-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 463.63, ALogP 3.37, HBA 6, HBD 1, PSA 62.51, QED 0.57
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Br)c1
InChIKey: YJGCVGRZPALBKS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.32, ALogP 2.62, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)N1CCOCC1
InChIKey: QVAZOBAKGVLFMT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.43, ALogP 1.03, HBA 5, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1OC
InChIKey: AXJYLSQUZFQZJK-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 449.56, ALogP 5.11, HBA 6, HBD 2, PSA 72.48, QED 0.41
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1
InChIKey: WIQXGVFAMBOGCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 3.5, HBA 5, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): Cc1ccccc1CS(=O)(=O)CCC(=O)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: RTGQXVBORQBRTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.6, ALogP 2.77, HBA 5, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): CCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1
InChIKey: VHEFYIAPZLQTLU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C)nc3c2)cc1
InChIKey: HPZSZQVTMGNBSD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.45, ALogP 3.74, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)cc1
InChIKey: UOXPQCRLHSVSMA-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 354.48, ALogP 5.7, HBA 3, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OC)C(C)C1
InChIKey: IFCHDLJLSYOHDZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.6, ALogP 2.4, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): CCOc1ccc2c(C)nc(NC3=NC(C)=CC(C)(C)N3)nc2c1
InChIKey: SNGZYDWWLUKFQC-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 325.42, ALogP 3.39, HBA 6, HBD 2, PSA 71.43, QED 0.9
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GNUHIBQJDNUIFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.55, ALogP 4.42, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): Fc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: DYJAZHBRHRTIQO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.49, ALogP 4.76, HBA 3, HBD 1, PSA 18.51, QED 0.67
Compound (SMILES): CC(C)Nc1c([N+](=O)[O-])nn(C)[n+]1[O-]
InChIKey: OZDNZPTZHZKZTD-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 201.19, ALogP -0.22, HBA 6, HBD 1, PSA 99.93, QED 0.32
Compound (SMILES): Cc1ccc(SCc2nc(-c3ccccn3)no2)cc1
InChIKey: PIZBEYRLYBNTOW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.36, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIKey: UDFMLCREIMSEIU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.46, ALogP 4, HBA 7, HBD 1, PSA 100.16, QED 0.39
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NCc1ccc(Cl)cc1
InChIKey: CTTWJVZHSDDQLF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.15, ALogP 2.66, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=S1(=O)CCN(CCc2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIKey: DDEPXLQZTPGPRT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.49, ALogP 3.1, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChIKey: ORYGKUIDIMIRNN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 801.38, ALogP 9.58, HBA 1, HBD 0, PSA 9.23, QED 0.22
Compound (SMILES): CCCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1
InChIKey: LVAXNHDJAUCCHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 2.53, HBA 6, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): O=C1CSC(c2ccccc2)N1Nc1ncc(Cl)cc1Cl
InChIKey: HODOKTDGHQHVGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.24, ALogP 3.99, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21
InChIKey: NOKIPECZFDXWDV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.56, ALogP 4.25, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1
InChIKey: YNUOPYYIZFHGGT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.66, ALogP 4.13, HBA 6, HBD 1, PSA 61.61, QED 0.47
Compound (SMILES): Cc1csc2nc3ccccc3c(=O)n12
InChIKey: TUAOQBOAJZTFKE-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 216.26, ALogP 2.22, HBA 4, HBD 0, PSA 34.37, QED 0.58
Compound (SMILES): CCc1cc2c(s1)NC(=O)CN=C2c1cccs1
InChIKey: REHUMWGHYZLDJA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 276.39, ALogP 3.16, HBA 4, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3N2)cc1OC
InChIKey: JJDPPMCQLFWVDK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 = 50087 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.76, ALogP 3.91, HBA 6, HBD 2, PSA 85.61, QED 0.8
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccc(N(C)C)cc1)OCC(=O)N2
InChIKey: RXAKISPZGWTAGK-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 375.45, ALogP 1.87, HBA 5, HBD 2, PSA 87.74, QED 0.83
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1
InChIKey: NKZUGXFJKMDOEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.55, ALogP 2.32, HBA 8, HBD 0, PSA 105.84, QED 0.52
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(S)=NCc3ccco3)CC2)cc1
InChIKey: ZSPFWTUDNCTMNC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.56, ALogP 3.2, HBA 4, HBD 1, PSA 66.12, QED 0.47
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2C(C)C(=O)NCCc1ccc(Cl)cc1
InChIKey: YYFLKTZXIHJCMW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.95, ALogP 4.28, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O
InChIKey: MBRLEALSVOWSEV-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94181 nM (pChEMBL 4.026000022888184)
Descriptors: MW 335.36, ALogP 3.32, HBA 3, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1
InChIKey: SHDSMLKSBOJFFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.67, ALogP 2.2, HBA 9, HBD 3, PSA 161.45, QED 0.17
Compound (SMILES): CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIKey: YAVJRIJMJYMBIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.33, ALogP 2.37, HBA 4, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccc(F)cc2)c(OC)c1
InChIKey: RNKNLWCRYHYXHO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.59, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): CSc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1
InChIKey: XEPOFVHZMBVSRA-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 398.53, ALogP 3.36, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CJOLMFHRBSMOKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.45, ALogP 4.44, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC1=C(C(N)=O)S(=O)(=O)c2ccccc21
InChIKey: AKRUDWPGTGSAGJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.25, ALogP 0.69, HBA 3, HBD 1, PSA 77.23, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnnn1-c1ccccc1
InChIKey: KJSNHXYRMRHIDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2
InChIKey: LLVOYCYUTFTANQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.31, ALogP 3.21, HBA 4, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): COc1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1
InChIKey: KYTVAXWJBZJEFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.53, ALogP 5.61, HBA 6, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): Cc1ccc2oc(-c3cccc(N)c3)nc2c1
InChIKey: YGMVUJGLTNKWJJ-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 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): N=C(CC(=O)Nc1ccccn1)c1ccccc1
InChIKey: UFVYCZSSUPZFOQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.28, ALogP 2.48, HBA 3, HBD 2, PSA 65.84, QED 0.8
Compound (SMILES): CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KVTMCBUZALEHCN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 3.77, HBA 9, HBD 0, PSA 82.13, QED 0.39
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC
InChIKey: JXUPGPOABOEXNA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.56, ALogP 4.96, HBA 9, HBD 2, PSA 119.06, QED 0.44
Compound (SMILES): CCC(C)c1ccc(NC(=O)CC(C)=O)cc1
InChIKey: MENBMIDWRMRXHX-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 233.31, ALogP 3.12, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NNC2=Nc3cccc4cccc2c34)cc1
InChIKey: SUJZRBLEVQDTRX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 3.17, HBA 4, HBD 2, PSA 62.72, QED 0.71
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccco1
InChIKey: HIWSNFYJIAPVHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.12, ALogP 4.35, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CCn1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: DYMNILPVZMQZGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.82, ALogP 2.45, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): COc1ccc(OC)c2nc3c(cc12)CCC3
InChIKey: YQASFYJBVKSAKX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 229.28, ALogP 2.74, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(O)C(Nc2nccs2)(C(F)(F)F)N=C1C
InChIKey: HYPDLVTYLQRSGS-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.31, ALogP 2.66, HBA 7, HBD 2, PSA 83.81, QED 0.83
Compound (SMILES): O=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)Nc1ccccc1
InChIKey: NKUBSNFAYAPOGG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.4, ALogP 3.06, HBA 6, HBD 1, PSA 90.02, QED 0.6
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cn1
InChIKey: GGRHEXSJDYSXBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NNILYJTZTWGWRW-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 470.6, ALogP 2.56, HBA 9, HBD 1, PSA 94.16, QED 0.53
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2ccc(C)nc21
InChIKey: JGUVITUCGXIIOU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 2.66, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1C
InChIKey: STNYELDWIUTYMA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.54, ALogP 4.77, HBA 6, HBD 2, PSA 91.38, QED 0.73
Compound (SMILES): Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1
InChIKey: LZENZUSUPGZTPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.38, ALogP 1.92, HBA 7, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HEOPNYKTUBJTEO-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 379.21, ALogP 4.31, HBA 3, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: IOCMDKJWOZEHAM-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 323.4, ALogP 1.77, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: CVUOPNNMCJKVDV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 417.87, ALogP 4.16, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1
InChIKey: NDGVZFQMWIMEJP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.55, ALogP 4.01, HBA 8, HBD 0, PSA 66.24, QED 0.36
Compound (SMILES): Cc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-]
InChIKey: KSEXGLLXXWGLBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 2.37, HBA 6, HBD 1, PSA 86.98, QED 0.52
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)o3)=NN2C(C)=O)cc1
InChIKey: NCQACZRYQIHARN-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 298.34, ALogP 3.29, HBA 4, HBD 0, PSA 55.04, QED 0.87
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccccn2)n1
InChIKey: KGAQSNYILYUXDJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.36, ALogP 2.58, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CCOC(=O)c1oc2cccc(OC(C)=O)c2c1C
InChIKey: ZKBQCMZBDIWIFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.26, ALogP 2.84, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccc(OC)c(OC)c2)n1
InChIKey: KENAQBPHRWJFLG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.44, ALogP 4.88, HBA 7, HBD 0, PSA 79.5, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1
InChIKey: HZAKRBNMGFJLJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.49, ALogP 3.93, HBA 8, HBD 1, PSA 73.92, QED 0.68
Compound (SMILES): CC(C)CCNC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIKey: KCGSGOZDEPCUQJ-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 409.58, ALogP 3.43, HBA 5, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CN=C(S)Nc1cccc(Cl)c1C
InChIKey: VHYASPXPJBYSEW-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 214.72, ALogP 2.98, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2nn(C)cc2Br)c1
InChIKey: BYTQBRVGEIBZDR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 352.19, ALogP 1.96, HBA 4, HBD 3, PSA 88.05, QED 0.72
Compound (SMILES): CCCCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIKey: ZIWGBDHHSXSEAX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.4, ALogP 3.86, HBA 4, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): CC(C)C(=O)NC(N=C(S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: BYTWVXQLUDANSC-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 447.8, ALogP 2.5, HBA 4, HBD 4, PSA 113.65, QED 0.24