lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1
InChIKey: QNLDITBIBMNEEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.4, ALogP 4.17, HBA 5, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): CCC(CC)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1.O=C(O)C(=O)O
InChIKey: IOKKJDWEFXNPEM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.46, ALogP 2.19, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: XXJKHCPTIATRIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.93, ALogP 4.95, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: ORGZXFRGHDWUJS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.9, ALogP 2.72, HBA 5, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c4c(cccc24)CC3)cccc1[N+](=O)[O-]
InChIKey: FWZVUHMEDUIYBX-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.36, ALogP 4.41, HBA 3, HBD 1, PSA 72.24, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1cc(Cl)ccc1Cl
InChIKey: SWRGUCHXTIJVLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.25, ALogP 4.85, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)n(C)n1
InChIKey: MRYCCABWZGVHSB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.45, ALogP 2.58, HBA 4, HBD 1, PSA 58.36, QED 0.89
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2cccc(F)c2)CC(=O)N1
InChIKey: ZOEJAKMUJXCLRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.07, HBA 5, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): CCn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)SC(C)C2
InChIKey: IICMZKVAAQEXDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.55, ALogP 2.75, HBA 6, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)no1
InChIKey: HSYYMTSXZFJKBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.4, ALogP 2.15, HBA 7, HBD 1, PSA 99.13, QED 0.56
Compound (SMILES): CSc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1
InChIKey: KYRNFTYBZCKYNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.24, ALogP 3.47, HBA 5, HBD 1, PSA 59.29, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCCC2)ccc1S(=O)(=O)c1ccc(C)cc1
InChIKey: KDMQWKZMAHKNMB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.47, ALogP 3.02, HBA 4, HBD 1, PSA 83.55, QED 0.88
Compound (SMILES): NC(=O)CSc1nc(-c2ccccc2Cl)ns1
InChIKey: HSPNQUSBTLGEOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.78, ALogP 2.44, HBA 5, HBD 1, PSA 68.87, QED 0.88
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1
InChIKey: APVOBUOUZFUYFG-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 389.48, ALogP 4.93, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C)cc1
InChIKey: INLVGDOETIFUOM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.46, ALogP 4.31, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CCN1C(C)=C(C)S/C1=C1\SC(=S)N(NC(C)=O)C1=O
InChIKey: ARYGKZCPEIDHJV-LUAWRHEFSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 329.47, ALogP 2.39, HBA 6, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccco3)on2)c1C#N
InChIKey: RNRZWZBHGBGRSP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.37, ALogP 3.99, HBA 6, HBD 1, PSA 92.06, QED 0.78
Compound (SMILES): Nc1nc(CN2CCc3ccccc3C2)nc(Nc2ccccc2)n1
InChIKey: GONUUGSZCSXHGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.41, ALogP 2.76, HBA 6, HBD 2, PSA 79.96, QED 0.76
Compound (SMILES): CCn1nc(C)c(CNC(=O)Nc2ccccc2C(=O)OC)c1C
InChIKey: GVZUDILESCHRKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.39, ALogP 2.63, HBA 5, HBD 2, PSA 85.25, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c(C)c1
InChIKey: RSLJHUMKHCFUNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.51, ALogP 3.49, HBA 5, HBD 0, PSA 80.75, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(C)nc2n1
InChIKey: NJKIPLSCKQBODT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.32, ALogP 2.26, HBA 7, HBD 1, PSA 73.57, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)on1
InChIKey: QJLHSEPFHSODDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.2, ALogP 2.37, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCCC(C)C(=O)Nc1nnc(C)s1
InChIKey: HJJDYRVXXRPPRD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 213.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: AJIJYZFXGFISDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.44, ALogP 2.17, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1
InChIKey: IGAOXIOXHAITHC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.33, ALogP 6.13, HBA 2, HBD 2, PSA 50.36, QED 0.31
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
InChIKey: QYTULTZTLXPXRV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.92, ALogP 4.33, HBA 6, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CN1CCOCC1.Cl
InChIKey: DJDXTDUISLHNEN-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 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)NC(=O)c1ccccc1
InChIKey: GITMZSBAAFQEHU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.29, ALogP 2.33, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1
InChIKey: PFRGBIMYBUYCDL-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 391.34, ALogP 3.82, HBA 7, HBD 1, PSA 130.18, QED 0.24
Compound (SMILES): NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: GIOKBCYCNWJJTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.36, ALogP 3.39, HBA 5, HBD 2, PSA 81.42, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCOC3)c2)CC1
InChIKey: FXJAHXYHJHWRPX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.5, ALogP 0.85, HBA 5, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12
InChIKey: GQPQCJXHGVLEOY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.43, ALogP 3.78, HBA 6, HBD 1, PSA 72.14, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BZIZEUMPXJMJAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.33, ALogP 2.32, HBA 6, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(Br)s2)CC1
InChIKey: ICTSOUROTZTVHN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.22, ALogP 2.26, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
InChIKey: LUQYKMRXHKXPKT-OUKQBFOZSA-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 334.38, ALogP 3.57, HBA 6, HBD 1, PSA 72.1, QED 0.72
Compound (SMILES): CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: XWUHTOOKUDCAMG-PKNBQFBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.34, ALogP 3.48, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CXIQQTIRADBDIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.32, ALogP 3.13, HBA 5, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)no1
InChIKey: BOSDBPNDDOIAIK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.54, ALogP 4.56, HBA 8, HBD 2, PSA 97.87, QED 0.49
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCSCC1
InChIKey: KYKREKGDUIPZDB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 2.34, HBA 6, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccs3)C2=O)cc1
InChIKey: YXDUEEQYUOJFME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 2.14, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): Fc1cccc(Oc2nc3ccccc3n3cccc23)c1
InChIKey: IGAGHFBUXFBSAK-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 278.29, ALogP 4.42, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: PQHZGVWBSPIHSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.61, ALogP 2.86, HBA 11, HBD 0, PSA 90.66, QED 0.35
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1OC
InChIKey: QRWBTJPGKKOIKO-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 433.51, ALogP 4.03, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: CNSGTWZSUDOORU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.32, ALogP 2.86, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): Cc1csc(C(=O)O)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MFOPMXBHLASXHJ-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 = 794328.2 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 306.3, ALogP 2.92, HBA 5, HBD 2, PSA 109.54, QED 0.67
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: ALNHTMIMVNUJFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.33, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(c3ccc(N4C(=O)CC(C)C4=O)cc3[N+](=O)[O-])CC2)cc1
InChIKey: XILGOXOZVDSEKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.46, ALogP 2.83, HBA 7, HBD 0, PSA 96.23, QED 0.41
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cccc(O)c3)c2C1
InChIKey: JIVYSSRXEREDAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.38, ALogP 3.78, HBA 4, HBD 2, PSA 75.36, QED 0.88
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2CC(N)=O
InChIKey: CVEXGECQGJWSOD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.47, ALogP -0.77, HBA 8, HBD 2, PSA 122.25, QED 0.55
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: FGNLIXRPHCIXIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.4, ALogP 2.69, HBA 7, HBD 3, PSA 117.34, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)cc1C
InChIKey: KWOOTWZPLPBULE-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 340.41, ALogP 3.01, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)C(c1ccccc1)c1ccccc1)CCCC2
InChIKey: WPGMCEKTWKYFMJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.48, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COc1cccc2cc(-c3ccnc(S)n3)oc12
InChIKey: SVIDSHZMSOCYSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.3, ALogP 3.19, HBA 5, HBD 1, PSA 48.15, QED 0.57
Compound (SMILES): COc1ccc(OC)c(Cc2nnc(CCC(=O)NC(C3CC3)C3CC3)o2)c1
InChIKey: GNCFARILVWEPLI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.46, ALogP 2.92, HBA 6, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cn(C)nc1C
InChIKey: YZVGFGPJLQKRCI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.74, ALogP 3.03, HBA 4, HBD 2, PSA 68.18, QED 0.91
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2cc(OC)ccc2OC)cc1
InChIKey: GHWQZZXJUNWTIJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.41, ALogP 3.25, HBA 7, HBD 1, PSA 58.4, QED 0.72
Compound (SMILES): CCCCCCNCc1cccc(Br)c1.Cl
InChIKey: BXWLCCYRMYWIMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.21, ALogP 4.12, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12
InChIKey: DQZOPFWMKJPXDM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.53, ALogP 5.18, HBA 5, HBD 3, PSA 83.37, QED 0.38
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)oc2c1
InChIKey: KZAUIMRKMCKORD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.62, ALogP 2.89, HBA 7, HBD 2, PSA 129.03, QED 0.36
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: XIKNXKGWUDXLFC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.46, ALogP 3.69, HBA 6, HBD 1, PSA 83.78, QED 0.5
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3ccccc3F)cc2s1
InChIKey: LAASDDQVSZOKGL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.36, ALogP 3.93, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1.[Br-]
InChIKey: MQFUVWNBBCFLPX-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.06, ALogP 3.69, HBA 1, HBD 0, PSA 20.95, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1
InChIKey: OIIOPJDJEKVVEW-PDGQHHTCSA-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 319.41, ALogP 3.28, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1
InChIKey: YHJDFOQNVBDMSW-DHZHZOJOSA-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 344.46, ALogP 3.3, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: ZXYLDMQCXNEDFR-BUVRLJJBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.53, ALogP 5.52, HBA 5, HBD 1, PSA 88.42, QED 0.29
Compound (SMILES): CCCCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2
InChIKey: USWPGZWJWJRKNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.87, ALogP 3.57, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1cccc2cc3c(N)c(C#N)sc3nc12
InChIKey: MUWMCMNRTNFPQD-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 239.3, ALogP 3.21, HBA 4, HBD 1, PSA 62.7, QED 0.65
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: WNQVDJZNIWVZNO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.42, ALogP 2.94, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1ccccc1Cl
InChIKey: ZKWRLLLSMPLCID-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.15, ALogP 3.81, HBA 4, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: GIPWERARCKOCIU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIKey: ANDSXDKABIYGPB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 392.57, ALogP 2.92, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C
InChIKey: WWPAXXYHPWPDBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.31, ALogP 3.13, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1cccs1
InChIKey: VKEDPCZGXGVKAT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.36, ALogP 3.3, HBA 3, HBD 0, PSA 44.1, QED 0.84
Compound (SMILES): COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIKey: GALHDRPREXXACI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.47, ALogP 5.14, HBA 8, HBD 0, PSA 92.79, QED 0.31
Compound (SMILES): COc1cc(Cn2cnnn2)ccc1O
InChIKey: FXYDBFZHLXCWLS-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 206.21, ALogP 0.44, HBA 6, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: XQWDZCQZXORVTL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.97, ALogP 2.6, HBA 8, HBD 0, PSA 68.3, QED 0.42
Compound (SMILES): CN(C)CC(=O)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: DKLXJBZQNWQGBL-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.3, ALogP 1.13, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC1CCc2sc(-c3nnc(S)o3)cc2C1
InChIKey: MTQXIHOGDKIHRU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 252.36, ALogP 3.21, HBA 5, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(OCC)c(OC)c1
InChIKey: XWLUDWGRJMGRPQ-GHXNOFRVSA-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 320.78, ALogP 2.96, HBA 4, HBD 1, PSA 71.35, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIKey: VWYODXVPXYOCPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.89, ALogP 3.65, HBA 6, HBD 1, PSA 86.11, QED 0.77
Compound (SMILES): CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O
InChIKey: RVOVVVWXCRDRHS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.93, ALogP 2.49, HBA 8, HBD 1, PSA 98.36, QED 0.35
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: SUETYZFUQIDDPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: YACVIZPFYLHRPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.45, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COc1ccc(NC(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RDBHDOJRMHZTDB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.46, ALogP 7.16, HBA 5, HBD 1, PSA 56.79, QED 0.28
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)cc1Br
InChIKey: OMJRGCMBZNKHIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.35, ALogP 1.56, HBA 9, HBD 1, PSA 113.39, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: SYPMGAWIEWCDEG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.4, ALogP 1.74, HBA 6, HBD 3, PSA 122.41, QED 0.66
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2cncc(Br)c2)ccc1Br
InChIKey: BLLLNGMTPPPREZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.13, ALogP 3.44, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.OC(CN1CCCC1)Cn1ccc2ccccc21
InChIKey: MBEJBSHXVCXXGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 2.1, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1
InChIKey: YYQVQZHCKQIBBF-RVDMUPIBSA-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 308.41, ALogP 4.26, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: UEZDHCZKYJJGJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.99, ALogP 3.14, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1C
InChIKey: UTLSNXSHWQOXQS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.46, ALogP 3.81, HBA 4, HBD 3, PSA 103.7, QED 0.7