lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: FKVIUEZZYYWNIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 1.76, HBA 5, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)c(N)c2)cc1N
InChIKey: OSABJXFEGLRNTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.39, ALogP 2.21, HBA 5, HBD 2, PSA 75.59, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)cc1
InChIKey: IRHAEQAUIFCFQK-RHXLDYMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.61, ALogP 4.65, HBA 6, HBD 3, PSA 113.96, QED 0.28
Compound (SMILES): Cc1ccc(NCC(O)C(O)C(O)CO)c(N=Nc2ccccc2)c1C
InChIKey: BVMBLTCSAVCYFW-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 359.43, ALogP 2.21, HBA 7, HBD 5, PSA 117.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: NVISMUCUSDUQFO-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 526.98, ALogP 4.16, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12
InChIKey: OEVRZIFBORDABJ-NRFANRHFSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 429.43, ALogP 0.36, HBA 8, HBD 2, PSA 151.25, QED 0.62
Compound (SMILES): c1cc2c(cc1CCNC1C3CC4CC(C3)CC1C4)OCO2
InChIKey: DZTGASJFTSWFHT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.41, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Clc1ccccc1-c1nccc(-n2ccnc2)n1
InChIKey: FXDOVHUSFOBQHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): CCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: SRFKDQJYERYDRY-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 482.61, ALogP 3.77, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): CCc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: CTQYCQLRUZDLOL-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 438.55, ALogP 3.65, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): O=C(Nc1ncc(Cl)cn1)c1cccs1
InChIKey: OLJTZQQXWZPBML-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.69, ALogP 2.44, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2C(F)(F)F)cn1
InChIKey: NHHPNKJIMKBERS-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 345.33, ALogP 3.87, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC1CCN(C)CC1
InChIKey: BPXPUPFOCCSFGJ-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 392.55, ALogP 4.36, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1
InChIKey: XLLKWXDNHXIBGQ-VKAVYKQESA-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 420.52, ALogP 5.05, HBA 8, HBD 3, PSA 110.51, QED 0.23
Compound (SMILES): COc1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: WIEARTGNBIZIBU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.33, ALogP 5.37, HBA 4, HBD 1, PSA 56.79, QED 0.58
Compound (SMILES): CCOC(=O)Nc1sc(NS(=O)(=O)c2ccccc2)nc1C
InChIKey: LSYKIFSNFVNRSG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.41, ALogP 2.82, HBA 6, HBD 2, PSA 97.39, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1OC
InChIKey: JSDCUFBXRBYXSN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.57, ALogP 4.12, HBA 8, HBD 2, PSA 107.62, QED 0.32
Compound (SMILES): Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccccc1F
InChIKey: ZJTMFMGNNIWDRZ-XDHOZWIPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 3.13, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1
InChIKey: POGJVRSEYAGQEF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479, ALogP 2.29, HBA 6, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: PFJIKZKFDKDEBM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.55, ALogP 4.27, HBA 6, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(SC(C)C)s1
InChIKey: ZPZSZPUURUWPBP-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 293.42, ALogP 3.6, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccc(C2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIKey: ICGQYINUKDEMAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.43, ALogP 4.28, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc3[nH]c(O)nc3c2)cc1OCC
InChIKey: IHDCDGNHZVMEOU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.29, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.47
Compound (SMILES): c1coc(Cn2c(-c3ccco3)nc3ccccc32)c1
InChIKey: BBKODUSYDNJJKK-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 264.28, ALogP 3.94, HBA 4, HBD 0, PSA 44.1, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/Sc1ccccc1
InChIKey: HFATZERHDBZJKJ-KTNUXFSXSA-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 736.88, ALogP 4.1, HBA 9, HBD 4, PSA 172.29, QED 0.13
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCCC2
InChIKey: QWTSRJKJTHDYPS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.07, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc2c3ccccc3n(C(C)C)c2n1
InChIKey: DGWSBKABILBWIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.5, ALogP 4.3, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCOC(=O)c1nnsc1NC(C)=O
InChIKey: BORSWRPYSWXKDC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.23, ALogP 0.67, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIKey: XBEACWWLXMPPKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.31, ALogP 3.84, HBA 4, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIKey: BJGQOFUXLKQLAC-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 270.29, ALogP 1.94, HBA 5, HBD 1, PSA 85.34, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3)c2N)c1
InChIKey: FPHXYZBWMXSJJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 2.4, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: NQMIQLCNTRHWCF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.46, ALogP 2.11, HBA 4, HBD 3, PSA 107.61, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCn1nc(Cl)nc1Cl
InChIKey: PXTRYOFUBFAZBH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.13, ALogP 1.88, HBA 5, HBD 0, PSA 68.09, QED 0.81
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIKey: TXKLQOTUUGPLHN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.71, ALogP 3.8, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O
InChIKey: SGJXIYTUANEXGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 2.06, HBA 7, HBD 0, PSA 96.23, QED 0.42
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(C)cc1
InChIKey: ONTUTBKKLNGWPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.46, ALogP 4.82, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1
InChIKey: OXIBJDDJXWJMMQ-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 512.61, ALogP 5.85, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): Cc1ccc2c(CC(=O)N(Cc3ccc(Cl)cc3)Cc3ccco3)coc2c1
InChIKey: XFJZOIRBUSRKPX-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 393.87, ALogP 5.76, HBA 3, HBD 0, PSA 46.59, QED 0.42
Compound (SMILES): CC(C)N1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: ZFMWZPOCVKMWMH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.49, ALogP 4.47, HBA 4, HBD 0, PSA 55.2, QED 0.5
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)CCl)c2c1
InChIKey: JYKPHNPNYVGFFG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1
InChIKey: UDNOPGNQEGFYGW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 496.59, ALogP 2.91, HBA 7, HBD 0, PSA 93.97, QED 0.5
Compound (SMILES): CCCc1cc(CN(C)C(=O)c2cc(COc3cccc(C(C)=O)c3)on2)n[nH]1
InChIKey: YJVPKEOVLIVKCM-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 396.45, ALogP 3.4, HBA 6, HBD 1, PSA 101.32, QED 0.56
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21
InChIKey: YBKQPUJZLKPUBQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.43, ALogP 2.79, HBA 7, HBD 1, PSA 94.05, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)c(OC)c1
InChIKey: HVKMEAZMMLYRDB-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 439.51, ALogP 4.43, HBA 6, HBD 1, PSA 65.38, QED 0.46
Compound (SMILES): OC(CCN1CCOCC1)c1ccccc1
InChIKey: DHICSGDXKJEROZ-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 221.3, ALogP 1.44, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COCCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: SRPFMRSEWKBEHO-RELWKKBWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000000 nM (pChEMBL 2)
Descriptors: MW 485.59, ALogP 3.05, HBA 6, HBD 1, PSA 90.6, QED 0.29
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2)c1
InChIKey: REQRYHBGVXYGHI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)]
Measurement: IC50 = 93316 nM (pChEMBL 4.03000020980835)
Descriptors: MW 359.4, ALogP 3.86, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): CC(C)c1noc(-c2ccccc2OCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIKey: SLYAOXBRVSPZOV-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 382.38, ALogP 3.79, HBA 7, HBD 1, PSA 120.39, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)o2)cc1
InChIKey: DWYMOYKPVQRCLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.41, ALogP 4.7, HBA 7, HBD 1, PSA 97.11, QED 0.49
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: HBESUIJNRNZGQX-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 378.45, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)N1CCCCC1C
InChIKey: NQWGQVYJOVXBRV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.38, ALogP 2.46, HBA 5, HBD 0, PSA 60.13, QED 0.82
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1
InChIKey: MYQMOSGDVMBARO-BOPFTXTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.49, ALogP 3.65, HBA 6, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1O
InChIKey: XCNGIKAKVHVOMZ-OVCLIPMQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 402.45, ALogP 3.71, HBA 7, HBD 1, PSA 92.91, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIKey: UUOGUPWCJKKAMM-XKZIYDEJSA-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 489.55, ALogP 4.78, HBA 6, HBD 2, PSA 108.71, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: VSAHWCWASCZTME-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: NRLLFTQREKGDFC-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 494.55, ALogP 2.54, HBA 9, HBD 2, PSA 131.7, QED 0.46
Compound (SMILES): Cc1sc2nc(CC(N)=O)nc(O)c2c1-c1ccccc1
InChIKey: CVDSPQSYTYGMNA-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 299.36, ALogP 2.4, HBA 5, HBD 2, PSA 89.1, QED 0.78
Compound (SMILES): Cc1nccc2nc(O)c(C(=O)NC3CCCCC3C)cc12
InChIKey: YPZXQFUWGAEUMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.37, ALogP 2.95, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c2c1-c1ccc(OC)cc1
InChIKey: WFLMOSPZAQUALR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 513.58, ALogP 5.36, HBA 9, HBD 0, PSA 100.38, QED 0.22
Compound (SMILES): CCCN(CCC)c1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: HIHZFTNEEQAKJI-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 3.45, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): CCCCn1c(Cn2nc(C(=O)O)c3ccccc3c2=O)nc2cc(S(N)(=O)=O)ccc21
InChIKey: UYPFXMVQZUNNOM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.5, ALogP 1.94, HBA 8, HBD 2, PSA 150.17, QED 0.43
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1
InChIKey: CVOONTPOZRYVNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.61, ALogP 3.8, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CC1=Nn2c(nnc2-c2cc(-c3ccccc3)[nH]n2)SC1
InChIKey: QQVGHUIRXGIOEX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.36, ALogP 2.66, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1
InChIKey: FXTCNLXWYWXFPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.6, ALogP 4.14, HBA 6, HBD 0, PSA 68.09, QED 0.48
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O
InChIKey: LHABGKKKDITNFS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.26, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccncc1
InChIKey: ZRZGASMMCLWOIH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.17, ALogP 3.79, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@H]23)cc1OC
InChIKey: NKMWMMVPPIEBOA-MJGOQNOKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.4, ALogP 2.61, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n(C)c2=O)CN(C(C)=O)CC4)cc1
InChIKey: VNKVLVMGVVVLHN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.45, ALogP 1.66, HBA 7, HBD 0, PSA 73.54, QED 0.67
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIKey: KXAKGMCLBZYUDB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 539.25, ALogP 7.59, HBA 5, HBD 1, PSA 69.29, QED 0.26
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1N=NN1CCSCC1
InChIKey: DZIWULKUNIZNMX-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 352.85, ALogP 4.05, HBA 5, HBD 1, PSA 70.05, QED 0.67
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2nccs2)cc1
InChIKey: FOGZBSWKBDSQJL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.33, ALogP 2.56, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: MNQQZTMIQNSOBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 2.44, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(F)cc1
InChIKey: JIUIFPLMXKMTCF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.32, ALogP 4.64, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIKey: NOIZRKUWDHEQCM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 533.66, ALogP 2.85, HBA 9, HBD 2, PSA 130.59, QED 0.33
Compound (SMILES): CCC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O
InChIKey: YBWOTDVZFXALQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 480.64, ALogP 2.53, HBA 8, HBD 2, PSA 124.15, QED 0.36
Compound (SMILES): Clc1ccc(C#Cc2cccnc2)cc1
InChIKey: CJCHMDREYATWLL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 213.67, ALogP 3.13, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1Cc1ccccn1
InChIKey: MXODAFUAHVDAMH-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 467.96, ALogP 3.85, HBA 9, HBD 0, PSA 82.15, QED 0.29
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2
InChIKey: AGNVPCNTOKYBED-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.93, ALogP 4.37, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1cc(OCCCCCNCCO)ccc1Cl
InChIKey: MUFDJLKLQJZGOM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.79, ALogP 2.78, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccccc4n3)CC2)cc1
InChIKey: BEKDMWUPVWIZGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.88, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cn1cccc1C(=S)N=P(C1CCCCC1)(N1CCOCC1)N1CCOCC1
InChIKey: RAXDIWDRBDBCLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.55, ALogP 3.73, HBA 4, HBD 0, PSA 42.23, QED 0.54
Compound (SMILES): c1cnc(SCCCOc2ccc3ccccc3c2)nc1
InChIKey: IMHMMDWWEOLIHU-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 296.39, ALogP 4.19, HBA 4, HBD 0, PSA 35.01, QED 0.39
Compound (SMILES): NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIKey: JLNNJXVVCCOZEZ-BQYQJAHWSA-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 256.26, ALogP 1.28, HBA 4, HBD 1, PSA 82.28, QED 0.66
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc(F)c1
InChIKey: PGDNUNPWXARWPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.31, ALogP 2.77, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2)cc1OC
InChIKey: ZUSPLMUMQXHGMC-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 468.58, ALogP 3.25, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIKey: UTTIRQOEXPUNOL-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 382.44, ALogP 3.05, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Clc1cccc(CSc2ccc(-c3cccs3)nn2)c1
InChIKey: MTHJTCCXNIUWRH-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 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: QDSITDITWXYKPR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 4.07, HBA 5, HBD 1, PSA 72.43, QED 0.75
Compound (SMILES): CCOc1cc(CN2CCOCC2)cc(C(C)=O)c1.Cl
InChIKey: VJBRVWAWHVASKL-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 263.34, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.76