lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(CN(C)Cc3ccccc3F)cc(=O)oc2cc1O
InChIKey: ZDAOTVRSBOLNNA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.38, ALogP 3.83, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): CN(C(=O)Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: CSBBWJJUPRFEGG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.33, ALogP 3.9, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=C(COc1nc2ccccc2nc1N1CCOCC1)N1CCc2ccccc21
InChIKey: QLQWYUWYGRUBRR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.44, ALogP 2.43, HBA 6, HBD 0, PSA 67.79, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O
InChIKey: LFEASAQKZPZJMF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.33, ALogP 3.31, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1
InChIKey: UDSNFGLUSKDPJU-XQNSMLJCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5049 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.57, ALogP 4.44, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): [O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21
InChIKey: ROSMVKYGUGVMNU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.25, ALogP 2.61, HBA 3, HBD 1, PSA 68.76, QED 0.53
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1)c1ccccc1
InChIKey: FCFDMXGUPXFVOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 578.47, ALogP 5.99, HBA 5, HBD 2, PSA 104.7, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: ZZSIUUHGEVZWCI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.54, ALogP 3, HBA 5, HBD 2, PSA 87.2, QED 0.56
Compound (SMILES): O=C(O)C1=NOC(CNC(=O)c2ccccc2Cl)C1
InChIKey: SOUMEGUWYCUZRB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.68, ALogP 1.3, HBA 4, HBD 2, PSA 87.99, QED 0.87
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: MUIMLQCLZPRCSU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: QCZUTPXXEUABHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1
InChIKey: ZGENYBHEHWRKKQ-KRWDZBQOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 387.51, ALogP 3.42, HBA 5, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: KYZVDBPJDCCYMN-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 280.76, ALogP 5.03, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: MWXXFZZSPCDZDW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.03, ALogP 4.59, HBA 6, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCCC(=O)O)o1
InChIKey: DBFNKBJGONJPCB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 211.22, ALogP 1.18, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): CC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(c1ccccc1)N1CCOCC1
InChIKey: WJMIMXYRGJRXJX-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 408.33, ALogP 4.58, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIKey: DXBZDZHNXFUJAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.07, ALogP 3.57, HBA 3, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: UVBKROMQBJINJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 4.04, HBA 5, HBD 0, PSA 60.17, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: KTXFOOQYAWWDHD-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 408.89, ALogP 3.37, HBA 5, HBD 1, PSA 93.2, QED 0.7
Compound (SMILES): O=C1CC(NCCC2=CCCCC2)C(=O)N1c1cccc(Cl)c1Cl
InChIKey: OVVBIWZXLCTBPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.28, ALogP 4.11, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC
InChIKey: OBECNIZPTUYLST-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.45, ALogP 3.72, HBA 8, HBD 0, PSA 83.68, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CC2C(=O)N(c3ccccc3)C(=S)N2c2ccccc2)cc1
InChIKey: NRHBNKUDUUWEFE-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 400.5, ALogP 4.77, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): O=C(c1cnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl
InChIKey: QGNOPHAJQCWQFJ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.23, ALogP 5.35, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(=O)n(C)c1=O
InChIKey: RQAQLWAYWCWQTO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.3, ALogP 0.16, HBA 6, HBD 1, PSA 90.17, QED 0.87
Compound (SMILES): CN(C)N1C(=O)CC(N2CCCCC2)C1=O
InChIKey: TUAVQRLFPRFMRK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 225.29, ALogP 0.08, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)NC1=S
InChIKey: WSURHUMBXYKCFM-GDNBJRDFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CN(CC)CC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: XZCLZZFNXYDFDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.46, ALogP 3.31, HBA 8, HBD 0, PSA 107.57, QED 0.31
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: BVSBSJQBLYSULR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 516.19, ALogP 4.81, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n1
InChIKey: HWEMAHGBUUUNIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.39, ALogP 2.65, HBA 8, HBD 2, PSA 142.04, QED 0.33
Compound (SMILES): O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCO2
InChIKey: ICQNIDBPKUSAMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.33, ALogP 1.49, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)n(C)c1=O
InChIKey: HYTNUWRUTUAPLH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.39, ALogP 0.12, HBA 10, HBD 1, PSA 130.46, QED 0.53
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(F)cc1
InChIKey: BRPATECCXZUKFR-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 407.47, ALogP 3.88, HBA 7, HBD 0, PSA 65.08, QED 0.36
Compound (SMILES): CCN=C(S)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1
InChIKey: OQOOPJFBMWZREC-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 353.47, ALogP 4.45, HBA 2, HBD 1, PSA 27.96, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
InChIKey: PKAIECBWQZFYRP-SOFGYWHQSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9520 nM (pChEMBL 5.020999908447266)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCc1ccc2nc(N=C(N)N)nc(C)c2c1
InChIKey: BMPKQEBQJJQTJC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  14960 nM (pChEMBL 4.824999809265137)
Descriptors: MW 229.29, ALogP 1.41, HBA 3, HBD 2, PSA 90.18, QED 0.6
Compound (SMILES): C=CCNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: NDWLLSLCLAMJFJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.45, ALogP 3.51, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1cccs1
InChIKey: WKKFXMPDENJIDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 3.36, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)C2CCCCC2)cc1
InChIKey: PCHSKTCANHBLDR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 319.4, ALogP 2.48, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc2ccccn2n1
InChIKey: GBMCAQNXCBHEGR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.16, ALogP 3.35, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1c1ccccc1
InChIKey: CYWIWKYWLQBNBA-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 429.88, ALogP 4.18, HBA 5, HBD 0, PSA 58.81, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2c(Nc3ccc4c(c3)OCCO4)c(=O)c2=O)CC1
InChIKey: ZGCSIEDUHGOVSQ-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.39, ALogP 1.08, HBA 8, HBD 1, PSA 97.41, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIKey: RMOBFPPQLYXBGZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.32, ALogP 2.51, HBA 5, HBD 0, PSA 62.76, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=S)NC(=O)c3cccs3)CC2)c([N+](=O)[O-])c1
InChIKey: VOIJXVLWEDAANJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.49, ALogP 2.5, HBA 7, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c1
InChIKey: PCYOZUZRKNDSNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 4.9, HBA 4, HBD 2, PSA 84.27, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: GOLMDBWYEDQOLH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.96, ALogP 1.56, HBA 9, HBD 0, PSA 74.29, QED 0.53
Compound (SMILES): COc1cccc(CN2CCc3nc(S)nc(O)c3C2)c1
InChIKey: ZZOSXTIXGSBQOL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.39, ALogP 2.04, HBA 6, HBD 2, PSA 58.48, QED 0.67
Compound (SMILES): COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1
InChIKey: ZTSTZMCJXAIHKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.58, ALogP 3.64, HBA 7, HBD 1, PSA 105.02, QED 0.44
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: CBIHPHYQDPYWNF-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 458.56, ALogP 4.11, HBA 6, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NCc1ccco1
InChIKey: AOSOYJDJTGZOGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.37, ALogP 3.09, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): CCOC(=O)CSc1nc(O)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: MGCIZYGWLJEOEN-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.48, ALogP 3.29, HBA 8, HBD 1, PSA 81.54, QED 0.49
Compound (SMILES): Fc1ccccc1N1CCN(CC2CCCCC2)CC1
InChIKey: RKQADKJEAHNBPK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.4, ALogP 3.53, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCc1cc(O)nc(SCc2ccc(C#N)cc2)n1
InChIKey: QOOTUDDHUBMRLN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.37, ALogP 3.3, HBA 5, HBD 1, PSA 69.8, QED 0.67
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ncccn2)CC1
InChIKey: GCUFCCWUCULDPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.47, ALogP 3.9, HBA 8, HBD 0, PSA 101.39, QED 0.4
Compound (SMILES): Cc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1
InChIKey: QSUIGZUQZLWMMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.54, ALogP 5.19, HBA 5, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccc(Br)cc2)cc1
InChIKey: KARXYSQQWCWFDA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.13, ALogP 4.03, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): Cc1nnsc1-c1nnc(SCC(=O)c2ccccc2)n1C1CC1
InChIKey: IVUMTALLWOHAEA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.46, ALogP 3.41, HBA 8, HBD 0, PSA 73.56, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIKey: ZQZNMFVQOMPZTO-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 2.93, HBA 6, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: FBMRZUPLOAPHLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.41, ALogP 3.56, HBA 5, HBD 0, PSA 89.75, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2)CC1
InChIKey: HFEUEQVHGLAMRN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: GMJCTJXAIFSRDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.5, ALogP 0.2, HBA 5, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1
InChIKey: MIMUATZTMMEUDC-MDZDMXLPSA-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 282.3, ALogP 2.92, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1C
InChIKey: QZZSCPFYJHYMGU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.5, ALogP 2.69, HBA 4, HBD 2, PSA 71.8, QED 0.24
Compound (SMILES): CC(NC(=O)COC(=O)CCNC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2
InChIKey: XNOPKSJIWRNHLV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.49, ALogP 2.66, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): Nc1ccc(CN2CCCCCC2)cc1
InChIKey: SGMPFYOXEVRSHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.32, ALogP 2.64, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(Cc3ccccc3F)s2)c1
InChIKey: QBTHLNGFSDXVHU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 64450 nM (pChEMBL 4.190000057220459)
Descriptors: MW 358.4, ALogP 3.92, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccccc1
InChIKey: NRZRSJZIUDIFAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.36, ALogP 1.47, HBA 5, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: HOSSPVXXYXUPFG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.39, ALogP 3.19, HBA 6, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): CCC(C)(NC(=O)c1cccc(N2C(=O)CSC2c2ccccc2)c1)C(=O)Nc1ccccc1C
InChIKey: SZKIXNXSYROGQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.63, ALogP 5.31, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): OC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1
InChIKey: NZEIYLCDWYXLLI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.48, ALogP 4.3, HBA 5, HBD 1, PSA 54.43, QED 0.55
Compound (SMILES): O=C(Nc1nccs1)c1csc2c1CCCC2
InChIKey: SWXULQVATPAJON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.34, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(COc1ccccc1)NCCSc1ccccc1
InChIKey: UDXJFQPOBGDKKV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.38, ALogP 2.97, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC1(NC(=O)CC[N+](C)(C)CCO)CS(=O)(=O)CC1S(=O)(=O)[O-]
InChIKey: SZMYHYPYZPRCIX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.47, ALogP -2.34, HBA 7, HBD 2, PSA 140.67, QED 0.38
Compound (SMILES): COc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: JYLIBJIOVCJEQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.45, ALogP 2.05, HBA 8, HBD 0, PSA 93.74, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1
InChIKey: JBDYVDOQYCUWQG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.96, ALogP 5.48, HBA 6, HBD 1, PSA 85.09, QED 0.37
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: RDTGAUNECHODQB-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 481.56, ALogP 2.7, HBA 8, HBD 2, PSA 110.07, QED 0.33
Compound (SMILES): CCN=C(S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2
InChIKey: ODWRSMXXMLIURK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.53, ALogP 1.64, HBA 7, HBD 1, PSA 100.98, QED 0.23
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)C1=COCCO1
InChIKey: LBEUTIUURCOSIJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 2.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C1CC(=O)N(c2cccc(F)c2)N1
InChIKey: YBUJLROLUVVIRU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 194.16, ALogP 0.59, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: IXTHZNVFHVOHAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.44, ALogP 4.93, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1
InChIKey: YDAHVNIOBORWJV-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 399.54, ALogP 5, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1c(Cl)cccc1Cl
InChIKey: GDBMEBOOUXEDAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.23, ALogP 4.53, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: JHBIJHAYTQITKZ-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 298.37, ALogP 3.12, HBA 4, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl
InChIKey: ZCEHOOLYWQBGQO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.42, ALogP 2.81, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): COC(=O)C(NC=O)C(O)(Cc1ccccc1)C(F)(F)F
InChIKey: ABMFGIMJEWDYRN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 688 nM (pChEMBL 6.1620001792907715)
Descriptors: MW 305.25, ALogP 0.81, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: QUMFVJXENDPBIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.97, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c3cc(C(=O)NCCN4CCCCC4)ccc3n2)cc1
InChIKey: WTRSJOOCPIKPPX-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 464.59, ALogP 3.83, HBA 7, HBD 2, PSA 95.42, QED 0.3
Compound (SMILES): Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1
InChIKey: WDDPAFLWUPVHBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.39, ALogP 3.37, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)cc1
InChIKey: JIVVUXFWFLDPMZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.54, ALogP 5.19, HBA 5, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1
InChIKey: UWTSACVETMMCEI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.58, ALogP 2.51, HBA 9, HBD 1, PSA 110.3, QED 0.63