lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1O
InChIKey: GLFABWHYADZKJE-UUILKARUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 233.19, ALogP 0.77, HBA 7, HBD 1, PSA 106.44, QED 0.48
Compound (SMILES): O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: RPHXDRGVRZFVQF-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.19, ALogP 4.77, HBA 3, HBD 0, PSA 38.66, QED 0.44
Compound (SMILES): CC1(C)OC(=O)C(/C=N/n2cnc3ccccc3c2=O)=C(O)O1
InChIKey: VUTMVBPICZSZHX-REZTVBANSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.29, ALogP 1.31, HBA 8, HBD 1, PSA 103.01, QED 0.66
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1cccnc1
InChIKey: HMIFVUHADIRVRG-MHWRWJLKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.28, ALogP 2.62, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: XDYMKIPCYPROSD-OEAKJJBVSA-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 446.43, ALogP 2.17, HBA 11, HBD 2, PSA 155.57, QED 0.33
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIKey: JTJWNXREEKMQMR-JQIJEIRASA-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 400.5, ALogP 2.63, HBA 8, HBD 1, PSA 111, QED 0.23
Compound (SMILES): COc1ccc2occ(C(=O)c3ccc(/N=C(\C)N(C)C)cc3)c2c1
InChIKey: BYZWMYYLFILXPP-FYJGNVAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 4.28, HBA 4, HBD 0, PSA 55.04, QED 0.41
Compound (SMILES): N#C/C(=N\[O-])c1nc(-c2ccccc2)cs1.[K+]
InChIKey: VWSBMNMTSXAOPL-KYIGKLDSSA-M
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 229.26, ALogP 2.51, HBA 5, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)NCCn1c(-c2ccccc2)cs/c1=N\c1ccccc1
InChIKey: LCMHOSGIXSXQCL-LNVKXUELSA-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 395.48, ALogP 3.43, HBA 5, HBD 2, PSA 83.69, QED 0.61
Compound (SMILES): CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccs1
InChIKey: PDKIQXOZUHCTAE-GDNBJRDFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.4, ALogP 1.8, HBA 8, HBD 1, PSA 85.82, QED 0.84
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cccs1
InChIKey: ISTFEGKCGPOOMV-YRNVUSSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.25, ALogP 2.1, HBA 4, HBD 1, PSA 54.6, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccco1)C(O)c1ccccc1
InChIKey: QHYJUMPSGNWSSD-NTEUORMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.25, ALogP 1.46, HBA 4, HBD 2, PSA 74.83, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: UGXYVKQTSXFDGW-RDRPBHBLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.52, ALogP 4.36, HBA 5, HBD 3, PSA 108.89, QED 0.33
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: AGLSTAVNMVELAE-LERQAXIQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 405.31, ALogP 5.1, HBA 6, HBD 1, PSA 52.3, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1/C=C/c1ccccc1
InChIKey: ASUHOHWGJZCYSJ-RXJBMCDASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 520.61, ALogP 3.49, HBA 9, HBD 0, PSA 88.35, QED 0.42
Compound (SMILES): COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: IXUKFOUQLSPSBE-CPNJWEJPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.39, ALogP 2.92, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): CN(C)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1
InChIKey: AJODDJWYFKCOGH-UDWIEESQSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.43, ALogP 1.7, HBA 8, HBD 2, PSA 94.56, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1
InChIKey: AOYDKTYYXQGYAS-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 447.54, ALogP 4.29, HBA 6, HBD 3, PSA 96.53, QED 0.42
Compound (SMILES): Brc1cc2c(cc1/C=N/Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2
InChIKey: CKBFIQQFRWYFOH-YDZHTSKRSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 488.39, ALogP 3.79, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): CSc1ccc(/C=N/N2CCN(C)CC2)cc1.Cl
InChIKey: WVDWSBRTCAMIQA-JHGYPSGKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.38, ALogP 1.99, HBA 4, HBD 0, PSA 18.84, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)cc1
InChIKey: CUDSFVSGXIROEI-GZTJUZNOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.36, ALogP 2.05, HBA 5, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc(OC(C)C)cc2)c1C
InChIKey: XJZLBSWSBDZABR-GIJQJNRQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.43, ALogP 3.92, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)cc1
InChIKey: ZDZFACVDQVDZCX-XDHOZWIPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 2.26, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): COc1cc(/C=N/N=C/c2cnc(O)c(C#N)c2Nc2ccccc2)ccc1O
InChIKey: UZAHISZMSGJNPW-OFOPWTRWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.4, ALogP 3.57, HBA 8, HBD 3, PSA 123.12, QED 0.44
Compound (SMILES): COc1ccc2o/c(=N\c3cccc(F)c3)c(C(N)=O)cc2c1
InChIKey: KBSAZIHGZPKBEQ-JZJYNLBNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.3, ALogP 2.91, HBA 4, HBD 1, PSA 77.82, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)N/N=C(\C)c2ccncc2)nnc1-c1ccccc1
InChIKey: BTQKTXBRMPSUOJ-KGENOOAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.48, ALogP 2.99, HBA 7, HBD 1, PSA 85.06, QED 0.39
Compound (SMILES): CS(=O)(=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIKey: FTGJBCWIHMILPC-MHWRWJLKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.34, ALogP 1.18, HBA 6, HBD 1, PSA 97.72, QED 0.51
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)C(=O)NCc2ccccc2)cc1
InChIKey: FEVZQKIIJGQODW-UDWIEESQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.35, ALogP 1.24, HBA 5, HBD 2, PSA 96.86, QED 0.37
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1cccc(Cl)c1
InChIKey: HJCOXDKBIHKNQJ-IFRROFPPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.72, ALogP 2.67, HBA 4, HBD 1, PSA 63.46, QED 0.68
Compound (SMILES): COc1ccc(/C=N\NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC
InChIKey: OEGOSRVVPLVPIC-QJOMJCCJSA-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 396.49, ALogP 2.37, HBA 6, HBD 1, PSA 66.4, QED 0.55
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: KQKWWKCTEXPHEE-SYMUILLISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.73, ALogP 1.76, HBA 4, HBD 1, PSA 68.49, QED 0.39
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Cl)ccc2O)c1CN1CCCCCC1
InChIKey: FALQRBNWRWSXQI-LSHDLFTRSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 459.9, ALogP 1.73, HBA 11, HBD 3, PSA 160.58, QED 0.37
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccccn2)=NC1=O
InChIKey: TWNZROGDCWQZOW-AWNIVKPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.29, ALogP 0.48, HBA 6, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)C2CC2)c(OCCC)c1
InChIKey: CHGXLTFKZDUANZ-LDADJPATSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.39, ALogP 3.12, HBA 4, HBD 1, PSA 59.92, QED 0.56
Compound (SMILES): N#C/C(=N\Cc1cccnc1)C1=C(O)c2ccccc2C1=O
InChIKey: NUGMNJDYRCBNQP-XSFVSMFZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.29, ALogP 2.71, HBA 5, HBD 1, PSA 86.34, QED 0.88
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C/c2cccn2-c2cccc(C(F)(F)F)c2)n1
InChIKey: DOJHXRHONGFBFT-BHGWPJFGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.46, ALogP 4.15, HBA 6, HBD 1, PSA 72.17, QED 0.27
Compound (SMILES): Cc1cc(O)ccc1N/C=C1\CCCC1=O
InChIKey: QXIVNFQRTMMDGH-CSKARUKUSA-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 217.27, ALogP 2.75, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F
InChIKey: UURIJICHJNUPGA-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.37, ALogP 4.41, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1cc(C)c2occ(/C(C)=N\O)c2c1
InChIKey: PCQLROAYZFXRQJ-JYRVWZFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.24, ALogP 2.95, HBA 4, HBD 1, PSA 54.96, QED 0.48
Compound (SMILES): CC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
InChIKey: QUYKXWYESZVGPC-ZMOGYAJESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.43, ALogP 3.66, HBA 5, HBD 2, PSA 83.69, QED 0.49
Compound (SMILES): COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O
InChIKey: OXPFORPTVXTJSC-WPWMEQJKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.52, ALogP 4.13, HBA 6, HBD 1, PSA 57.53, QED 0.62
Compound (SMILES): Nc1nnnn1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: AMHBOMLPTCDVGV-MHWRWJLKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.29, ALogP 1.93, HBA 7, HBD 1, PSA 91.21, QED 0.74
Compound (SMILES): COc1ccc(-c2n(C)c3c([n+]2[O-])CCC/C3=N/O)cc1
InChIKey: YCPUUGJBNZWHLM-VBKFSLOCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 1.85, HBA 5, HBD 1, PSA 73.69, QED 0.4
Compound (SMILES): CN(C)/C=N/c1c(C#N)nnn1Cc1ccccc1
InChIKey: MZMCHUTUNVOTQR-XNTDXEJSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.3, ALogP 1.42, HBA 5, HBD 0, PSA 70.1, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1
InChIKey: JRGWBSXEEPIMOL-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 1.86, HBA 4, HBD 1, PSA 55.62, QED 0.67
Compound (SMILES): CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: ARBYVWXZMNVWDW-FOWTUZBSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.37, ALogP 2.35, HBA 5, HBD 0, PSA 58.97, QED 0.48
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: AOYYRVUKXIYNEL-MHWRWJLKSA-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 324.79, ALogP 2.75, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): C/C(=N/NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: NCBZUDYZXANIEP-ZMFRSBBQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.29, ALogP 4.79, HBA 4, HBD 2, PSA 83.45, QED 0.45
Compound (SMILES): C/N=C(/Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIKey: ADHQCAXOXFYWJN-AQTBWJFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.36, ALogP 3.5, HBA 3, HBD 1, PSA 49.66, QED 0.86
Compound (SMILES): CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIKey: SNGMNPDYWNTRFP-OQLLNIDSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.19, ALogP 1.77, HBA 3, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(C)o1
InChIKey: JYZHXRGHWBFHHZ-XSFVSMFZSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 348.83, ALogP 4.25, HBA 4, HBD 1, PSA 63.83, QED 0.46
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: DVHHQISQYSMZSV-ZVHZXABRSA-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 407.86, ALogP 4.36, HBA 4, HBD 2, PSA 79.79, QED 0.47
Compound (SMILES): CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2Br)cc1
InChIKey: IOSGOZHFQZHVJH-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.35, ALogP 3.85, HBA 4, HBD 1, PSA 71, QED 0.49
Compound (SMILES): Oc1ccc(/N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1
InChIKey: PVZCVHBQXAGIBJ-CGIFWJFOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1
InChIKey: ZLUFDXOOLVYUBO-GZTJUZNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 271.39, ALogP 3.05, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1
InChIKey: LOTZPOCXSPSERV-DJKKODMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.26, ALogP 3.33, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(F)cc1F
InChIKey: DLGDBRNRJKRPIO-DJKKODMXSA-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 285.3, ALogP 4.2, HBA 2, HBD 2, PSA 40.18, QED 0.55
Compound (SMILES): CCn1ncc(/C=N\NC(=O)COc2ccccc2)c1C
InChIKey: WZNZPIXBEOUUJG-SXGWCWSVSA-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 286.33, ALogP 1.74, HBA 5, HBD 1, PSA 68.51, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2C1c1ccc(OC)cc1
InChIKey: RQIAIJPJAMXWNM-UVTDQMKNSA-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 416.46, ALogP 0.93, HBA 9, HBD 0, PSA 96.19, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)[nH]n1
InChIKey: SVKUNVZAXRPXJN-LSHDLFTRSA-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 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): COc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)c(OC)c1
InChIKey: HZXMJDIKLORSDU-SDQBBNPISA-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 331.35, ALogP 0.38, HBA 8, HBD 0, PSA 82.79, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccccc3)CC2)C1
InChIKey: WDHZHGAYFKXLSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 386.57, ALogP 2.86, HBA 4, HBD 2, PSA 47.61, QED 0.76
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cccc(F)c1
InChIKey: MJSMRKKPXLTIIJ-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.24, ALogP 1.98, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1n[nH]c(-c2cccs2)n1
InChIKey: VIOIVJPINRNUSY-BQYQJAHWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 305.39, ALogP 1.95, HBA 7, HBD 2, PSA 108.45, QED 0.5
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1
InChIKey: HRUGVYNTOPNIGL-XUTLUUPISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.45, ALogP 2.24, HBA 6, HBD 1, PSA 80.23, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\c2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: KKMSCSQLMCFHMI-CZIZESTLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.88, ALogP 3.12, HBA 3, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIKey: XQAIXLLSPGQYNJ-UFFVCSGVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.3, ALogP 4.55, HBA 3, HBD 2, PSA 61.27, QED 0.69
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: JBLZZOWNBREDHK-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)CO/N=C2\CCCc3nonc32)c(C)c1
InChIKey: NGJWJFPDZGOIGQ-CPNJWEJPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.37, ALogP 2.69, HBA 6, HBD 1, PSA 89.61, QED 0.87
Compound (SMILES): C/C(=N\CC1CCCO1)C1=C(O)CC(C)(C)CC1=O
InChIKey: JKRWCSRUKHZKPQ-MHWRWJLKSA-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 265.35, ALogP 2.83, HBA 4, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1
InChIKey: OCHGSVJYUVXWDJ-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.71, HBA 4, HBD 1, PSA 58.89, QED 0.3
Compound (SMILES): CC(/C=N\NC(=O)c1ccc(C)nc1)=C\c1ccccc1
InChIKey: OTQMLBATXFZDDG-UUACLZHGSA-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 279.34, ALogP 3.21, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): CC(/C=C/c1ccc(O)cc1)=N/O
InChIKey: AOIRAUWUJSIHDZ-HKBOBWAKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 177.2, ALogP 2.26, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): CCCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: VGQOAHGMEZEEIQ-HYARGMPZSA-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 353.42, ALogP 2.63, HBA 4, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)CNc1ccccc1Cl)C(C)(C)C
InChIKey: LRLTWXXHDLCJCR-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.79, ALogP 3.29, HBA 3, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChIKey: NGTLLWASVUTDBQ-MOSHPQCFSA-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 357.44, ALogP 2.74, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)N/N=C\c6ccc(Cl)cc6)=NOC45)C3C2=O)cc1OC
InChIKey: CAPXRKXPGPCLOF-YNFMAFFXSA-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 551, ALogP 2.67, HBA 8, HBD 1, PSA 118.89, QED 0.31
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)/C=C/c1ccccc1)c1ccco1
InChIKey: PCXQDNVPSCHMTL-BZTAXWJHSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 311.34, ALogP 1.95, HBA 4, HBD 2, PSA 83.7, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)COc1ccc2ccccc2c1)c1cccs1
InChIKey: TUSJMSKRPNVCBE-CPNJWEJPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.41, ALogP 3.82, HBA 4, HBD 1, PSA 50.69, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIKey: YUNQECUREPHDKN-MTDXEUNCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.48, ALogP 5.6, HBA 5, HBD 1, PSA 93.83, QED 0.21
Compound (SMILES): C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1Br
InChIKey: FZFFVMRPYYKQTI-OQLLNIDSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.2, ALogP 3.7, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): Fc1ccc(COc2ccc(Cl)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: VKZGCOQCOJRJOD-LQKURTRISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.99, ALogP 4.89, HBA 8, HBD 1, PSA 78.77, QED 0.35
Compound (SMILES): COC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1
InChIKey: ORTVTTPCILAKGW-LFIBNONCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.29, ALogP 3.17, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)cc(OC)c1OC
InChIKey: GJAVLLZZZUFPQU-KEBDBYFISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.38, ALogP 2, HBA 7, HBD 1, PSA 87.61, QED 0.62
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1
InChIKey: ZNZWQOCKQAPVBZ-MFKUBSTISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.53, ALogP 4.66, HBA 5, HBD 1, PSA 59.92, QED 0.38
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1
InChIKey: UIJKQFNYUUOXOV-FBOXBXQOSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 66.63, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: PQVWNWPBZPBNER-FSJBWODESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.29, ALogP 2.98, HBA 6, HBD 2, PSA 101.27, QED 0.47