lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O
InChIKey: KHNRFUKVSKGILW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.55, ALogP 1.34, HBA 6, HBD 1, PSA 91.72, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)Sc1ccc(Cl)cc1
InChIKey: PBLJMEYPQQDGOA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.8, ALogP 4.47, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIKey: RWIGWDSWXVRXBV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 253.3, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: DKDFAFLGMRDFPS-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 307.39, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: RZOHORBIYGGRTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.27, ALogP 5.74, HBA 2, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
InChIKey: GDMHFHBNDVRFCG-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 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): O=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2ncccn2)CC1
InChIKey: MBXOQPWLZCPSLH-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 376.84, ALogP 3.45, HBA 5, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1
InChIKey: NISDPNOGGXRBPY-HXOBKFHXSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 500.39, ALogP 4.14, HBA 5, HBD 3, PSA 96.47, QED 0.38
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCC1
InChIKey: WAAFTEIZXWCELE-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 290.75, ALogP 3.87, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): Br.C=CCN1C(c2ccccc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: IQFUKVMIBFGAKM-DIRYEVLESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.5, ALogP 4.43, HBA 6, HBD 0, PSA 57.74, QED 0.58
Compound (SMILES): C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C
InChIKey: MECHNRXZTMCUDQ-ZJGOHBTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: ZPYWYUUAQNQIBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.54, ALogP 3.01, HBA 10, HBD 1, PSA 115.49, QED 0.34
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1
InChIKey: BEOINQGUMFPDJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 411.49, ALogP 3.06, HBA 8, HBD 2, PSA 112.13, QED 0.35
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12
InChIKey: QKDCAOLYTJYXGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.28, ALogP 2.64, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): OC(CNCc1ccccc1)COc1ccccc1
InChIKey: SQKDNRNNDKUKAB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.33, ALogP 2.22, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: JDHJWQAIIZXAET-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.55, ALogP 4.46, HBA 9, HBD 2, PSA 120.09, QED 0.31
Compound (SMILES): Cc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O
InChIKey: ZGEIAIWDKPNLBW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 394.91, ALogP 3.95, HBA 4, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): COc1ccccc1C1CC(=O)n2c(nc(-c3ccccc3)c2-c2ccccc2)S1
InChIKey: HLXJXDJJXIMIAB-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 412.51, ALogP 6.1, HBA 5, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CSc1ccc(CCNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)cc1
InChIKey: GTECRLIYYBONMM-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 434.54, ALogP 4.8, HBA 5, HBD 1, PSA 51.85, QED 0.43
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCN1CCCC1
InChIKey: FKYHHKNLGIQSIX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.94, ALogP 2.76, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.Cl.O
InChIKey: SGVZDMWHXVXUBY-NPDULBNRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Cc1ccc(-n2c(C)nnc2S)cc1C
InChIKey: CPHBGQISCIQHMZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 219.31, ALogP 2.48, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): CC(C)Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YBRFNURIUXFZOX-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 399.95, ALogP 5.39, HBA 6, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC(C)CC(C)C2)ccc1C
InChIKey: VFUQTHVFXSUIAI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5538 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.54, ALogP 3.92, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): C=CCC1C=CC(Oc2ccc(OC)cc2)C(COC(=O)c2ccc(Br)cc2)O1
InChIKey: PZKQQMDZZPWIHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.34, ALogP 4.96, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): CC(CN1CCCC(C(N)=O)C1)c1ccccc1
InChIKey: COBNTSYACIFRCW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 246.35, ALogP 1.99, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2
InChIKey: UHMTXTSYBGAETP-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 480.97, ALogP 2.58, HBA 6, HBD 0, PSA 85.38, QED 0.65
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)n1
InChIKey: YRSTWUQQXVVACK-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 430.96, ALogP 4.74, HBA 6, HBD 0, PSA 62.47, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccccc1OCc1ccccc1
InChIKey: LNWRQVRRFSSJHN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.38, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): NC(S)=Nc1cccc(-c2nnc(S)o2)c1
InChIKey: KFAWKOUHFJUSDS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.32, ALogP 1.9, HBA 5, HBD 3, PSA 77.3, QED 0.43
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1
InChIKey: KFLNDMRMKYBKRJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 311.3, ALogP 1.59, HBA 6, HBD 2, PSA 109.48, QED 0.74
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
InChIKey: YIHOMAXYJIKXIL-ZYMOGRSISA-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 349.83, ALogP 2.7, HBA 5, HBD 1, PSA 100.63, QED 0.84
Compound (SMILES): CCN(CCCCO)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: NSIINCVTDAEXKV-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 394.56, ALogP 4.87, HBA 5, HBD 1, PSA 54.18, QED 0.58
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1
InChIKey: PNCHURFFIQUHRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.55, ALogP 5.55, HBA 4, HBD 2, PSA 85.08, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: OZOLYLCGICSFNC-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 388.45, ALogP 3.54, HBA 7, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2c(C)cc(C)nc2O)cc1
InChIKey: LLWWGGCWHXOTOS-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.33, ALogP 3.61, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: XSAAZZOKFFSLBT-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 362.39, ALogP 2.76, HBA 6, HBD 1, PSA 77.63, QED 0.61
Compound (SMILES): COc1ccc(OCCC(=O)NC2=NCCS2)cc1
InChIKey: WIHIOIUOMNXAMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 1.68, HBA 5, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): O=C(CN1C2CCCC1CC(NC(=O)c1ccco1)C2)Nc1ccccc1
InChIKey: QWFJOMWBOPAHQQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 367.45, ALogP 3.03, HBA 4, HBD 2, PSA 74.58, QED 0.85
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCc1ccccc1)OCC(=O)N2
InChIKey: IZMYXAPQHJJHEO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.45, ALogP 1.81, HBA 5, HBD 2, PSA 101.57, QED 0.79
Compound (SMILES): CC1CCCN(C(=O)CSc2nc3ccc[nH]c-3n2)C1
InChIKey: QQLUOPOFUAHNTB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 290.39, ALogP 2.26, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccco2)c1C#N
InChIKey: LRSNHEWPZIQUPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 3.4, HBA 5, HBD 1, PSA 86.34, QED 0.93
Compound (SMILES): Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2
InChIKey: HBMGOHRZTKLBMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.17, ALogP 3.03, HBA 4, HBD 1, PSA 61.55, QED 0.68
Compound (SMILES): Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12
InChIKey: LPIMFAXMTUBNRW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.9, ALogP 5.33, HBA 7, HBD 1, PSA 85.32, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)c1C
InChIKey: UCAKZHVNRQPGCD-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 329.39, ALogP 2.41, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): COCn1c(COc2ccc3ccccc3c2)nc2ccccc21
InChIKey: SVSLQQZCADNSBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 4.37, HBA 4, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: GTKHNHAARGWYPM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.47, ALogP 2.33, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=[As](O)(O)c1ccc(NCc2ccccc2)cc1
InChIKey: IOPBUKKFRCHKDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.18
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F
InChIKey: YWGYHIWWQCIHCX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.41, ALogP 5.32, HBA 5, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(F)cc1
InChIKey: AWFAHQNYGBLQIG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.39, HBA 6, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl
InChIKey: GHMQUAUOXDPEIX-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 292.72, ALogP 3.98, HBA 4, HBD 0, PSA 56.51, QED 0.62
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)NCc3cccnc3)sc21
InChIKey: IWAUERFHEPZPOP-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 362.46, ALogP 4.03, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cccn1
InChIKey: LTHSJAIIRNIRGN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3305.67 nM (pChEMBL 5.480999946594238)
Descriptors: MW 372.51, ALogP 2.22, HBA 6, HBD 1, PSA 53.76, QED 0.77
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: NDSGBWBSYKPKKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.5, ALogP 2.27, HBA 4, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C
InChIKey: CCMRBONTVGUDHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 312.42, ALogP 2.46, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc(C)cc1
InChIKey: IBNXVDZYSVZLCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 2.25, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21
InChIKey: NSTOKCDZWPTBOF-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 425.54, ALogP 3.87, HBA 6, HBD 1, PSA 81.06, QED 0.51
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1
InChIKey: BPRURHQGQIZUEX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.41, ALogP 4.78, HBA 5, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c(O)c3c2)c1
InChIKey: TZYCDUWMSUQNOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.55, ALogP 3.29, HBA 7, HBD 3, PSA 126.85, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: QZUHFZRDXFCUIN-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 294.71, ALogP 4.13, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(O)c3ccccc3n2)c1
InChIKey: MLDSJJJLQRZNKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 5.73, HBA 6, HBD 2, PSA 93.57, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)s1
InChIKey: UITRGYSMQPNGIY-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 283.37, ALogP 2.87, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CCCc1cc(Nc2ccccc2OCC)n2ncnc2n1
InChIKey: JJRYEUJGDZWPJZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.36, ALogP 3.22, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2C1=O
InChIKey: YQKCATSZRWTHCU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.23, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): Fc1ccc(-n2ncc3c(Nc4cccc(Cl)c4)ncnc32)cc1
InChIKey: KSKCOYITGUKFFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.76, ALogP 4.35, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VNBFFRJJKGUCHB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 503.61, ALogP 3.83, HBA 9, HBD 1, PSA 113.41, QED 0.42
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]
InChIKey: GXOMMGAFBINOJY-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): Cc1nc2cncnc2n(-c2ccccc2)c1=O
InChIKey: DMXQAWPRGSFYAS-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.25, ALogP 1.48, HBA 5, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): COC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIKey: QSMGHHDROSOCJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.41, ALogP 2.73, HBA 6, HBD 0, PSA 89.75, QED 0.35
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: DJYLXKUBAYBXTC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.41, ALogP 1.18, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): COc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O
InChIKey: CBSYKBJUKZYODB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.79, ALogP 3.31, HBA 6, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): O=C(CSc1c(Cl)cccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: BSOSVYMOHPSHSB-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 437.42, ALogP 6.1, HBA 4, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: LJHWCRCDVDMSTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.35, ALogP 3.45, HBA 6, HBD 2, PSA 118.5, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XZLCYKGQWDJQGX-BZZCMJIQSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 620.73, ALogP 5.07, HBA 6, HBD 0, PSA 84.74, QED 0.26
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O
InChIKey: HICDEVOITSXOSY-SAPNQHFASA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.49, ALogP 2.44, HBA 7, HBD 2, PSA 105.44, QED 0.38
Compound (SMILES): Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(O)n2n1
InChIKey: IGZKCKPOSVQAAW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.34, ALogP 1.72, HBA 6, HBD 1, PSA 84.56, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1
InChIKey: FMLGUGPNWUFHLZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.4, ALogP 3.16, HBA 8, HBD 1, PSA 103.28, QED 0.64
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: NCJZANHDHLKJNX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 386.86, ALogP 4.74, HBA 4, HBD 3, PSA 74.5, QED 0.45
Compound (SMILES): CCn1c(=O)c(C(=O)NCCN2CCCCC2)c(O)c2ccccc21.Cl
InChIKey: VANLXRKCMHLRRD-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 343.43, ALogP 1.94, HBA 5, HBD 2, PSA 74.57, QED 0.87
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCOc3ccccc3)CC2=O)cc1
InChIKey: KOSYNXBSDWQMER-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.53, ALogP 5.03, HBA 5, HBD 0, PSA 56.59, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PPWNKGBEALGQDT-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 520.53, ALogP 4.65, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): Clc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: XMGQRDXCZQVMMG-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 301.8, ALogP 4.47, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(Cl)cc2Cl)cc1
InChIKey: SLFQSHPJROKIJW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.23, ALogP 5.03, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2F)s1)C1=COCCO1
InChIKey: LJQOJGSBAPLIOA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 353.4, ALogP 2.8, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1
InChIKey: IKFYVRANIDGVCD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.53, ALogP 5.49, HBA 9, HBD 2, PSA 119.28, QED 0.27
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21
InChIKey: QXVXQOUXSQJZPK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.54, ALogP 5.36, HBA 3, HBD 0, PSA 57.69, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIKey: SIRQCMBUAUZSJK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.48, ALogP 5.19, HBA 6, HBD 0, PSA 72.62, QED 0.4
Compound (SMILES): COc1ccc(NC(S)=NCCC2=CCCCC2)cc1OC
InChIKey: DMNQQILQQNCRIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.46, ALogP 4.29, HBA 3, HBD 2, PSA 42.85, QED 0.36
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YFUKEEFTECPRLK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.3, ALogP 2.11, HBA 6, HBD 2, PSA 89.87, QED 0.51
Compound (SMILES): Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: WWJKJCDOYFKZBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 403.48, ALogP 3.71, HBA 5, HBD 0, PSA 68.34, QED 0.67