lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2
InChIKey: DZQIHFSTKNNJBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.3, ALogP 5, HBA 5, HBD 0, PSA 82.58, QED 0.36
Compound (SMILES): CC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: XXVYUOXCNINBCB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.42, ALogP 3, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1
InChIKey: GPLHSLYYVYUIIU-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 492.69, ALogP 5.68, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIKey: IIMUJAYCBFYCPZ-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 476.54, ALogP 2.73, HBA 8, HBD 1, PSA 115.38, QED 0.31
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2
InChIKey: KTRQRVSUCRCSIM-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 487.99, ALogP 4.04, HBA 8, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): CCN(Cc1cc2ccccc2nc1O)S(=O)(=O)c1ccccc1
InChIKey: CXJYYPNJIGUZTG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 3.15, HBA 4, HBD 1, PSA 70.5, QED 0.77
Compound (SMILES): CCCC(O)(CCN1CCOCC1)c1ccc(Br)cc1.Cl
InChIKey: GYKRJZLLBDUNQA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.28, ALogP 3.16, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccccc2)N2CCc3ccccc32)cc1
InChIKey: CGLPGLDKUFRHJH-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 421.57, ALogP 3.83, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1
InChIKey: RCOQYVFWRQMVSJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 472.57, ALogP 5.34, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): C/C=C/c1ccc(OCCCCN2CCN(CC)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YWJDSJXVFQZWFQ-ZFXMFRGYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.49, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIKey: IUXJEXGEWOOMJH-DEDYPNTBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): Sc1nnc(-c2ccccc2Cl)n1CC1CCCO1
InChIKey: RTJAEEBWUIJOEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.8, ALogP 3.07, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): CC1(C)OC(=O)C(N=Nc2ccc(O)cc2)=C(O)O1
InChIKey: DWEOXCBHHOUPLU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.24, ALogP 2.51, HBA 7, HBD 2, PSA 100.71, QED 0.63
Compound (SMILES): O=C(c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1
InChIKey: GEOUZRZOLPSTCW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 2.65, HBA 5, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)cc1C
InChIKey: KWOMTBXAYOKOME-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 352.48, ALogP 4.11, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1
InChIKey: HCAUFUQQPBGKTA-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 314.41, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: IQONWZHODANIIE-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 435.36, ALogP 4.75, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N(C)c3cccc(C(F)(F)F)c3)c1CO2
InChIKey: DSOJDRGNOIWLDV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.35, ALogP 4.84, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccco1
InChIKey: BCDYFWFMQLBQFC-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 368.41, ALogP 3.28, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1F)C1CCCCC1
InChIKey: HGDSLNZEAMZIPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc([N+](=O)[O-])c3)=C1NC2=O
InChIKey: ODDMZPMOXQBUAF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.47, ALogP 4.53, HBA 6, HBD 1, PSA 92.55, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=Nc2nc(-c3ccccc3Cl)cs2)c1
InChIKey: FEUTVQUHZSJUPC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 390.88, ALogP 5.4, HBA 5, HBD 2, PSA 80.42, QED 0.21
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br
InChIKey: OTOOVFDIROSTTJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.4, ALogP 5.01, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIKey: DHNJJMVWVXFVMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.29, ALogP 2.74, HBA 7, HBD 0, PSA 116.72, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1
InChIKey: YGXUEOHWDHXMQX-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 433.56, ALogP 3.21, HBA 8, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCc3ccccc3)c(=O)c21
InChIKey: FBBGMYGUMYQJJW-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 450.54, ALogP 4.07, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIKey: RANZKYPKZMNPOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 73350 nM (pChEMBL 4.130000114440918)
Descriptors: MW 372.38, ALogP 3.71, HBA 6, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C
InChIKey: CJFBUEUGCVDDPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.58, ALogP 2.74, HBA 6, HBD 0, PSA 92.58, QED 0.59
Compound (SMILES): CC(=O)N1C(=O)c2cccc3cccc(c23)C(=O)N1C(C)=O
InChIKey: HWPVMWYMIBWSRS-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 296.28, ALogP 1.75, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: VREOWRLRPXWEOU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.51, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccc(OC2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1
InChIKey: BKHZGEVVDSVJQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.5, ALogP 3.81, HBA 7, HBD 0, PSA 77.69, QED 0.59
Compound (SMILES): Sc1nnc(CCc2ccc(Cl)cc2)o1
InChIKey: OZKUZMODTURYAH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.72, ALogP 2.8, HBA 4, HBD 1, PSA 38.92, QED 0.84
Compound (SMILES): CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C
InChIKey: QRKCGCNHZULPSK-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 471.7, ALogP 4.02, HBA 7, HBD 0, PSA 70.58, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c1
InChIKey: PKERYBJUABFQEJ-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 380.46, ALogP 5.18, HBA 4, HBD 0, PSA 38.5, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIKey: PYSKJATUHYOBIU-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 411.51, ALogP 3.83, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N
InChIKey: XDCSJWYJAADCMS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.45, ALogP 2.9, HBA 7, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1
InChIKey: KDTQOMAOBSLHNK-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 328.44, ALogP 3.46, HBA 3, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O
InChIKey: ZAKOVLVHPXLPMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.49, ALogP 2.82, HBA 5, HBD 1, PSA 67.33, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)on1
InChIKey: OUFKLBMVWQMDQO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.7, ALogP 3.29, HBA 4, HBD 2, PSA 76.39, QED 0.9
Compound (SMILES): C=C1C([C@@]2(C)C(OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)C2CC(=O)OC)C(OC=O)C(OC(=O)C(OC(C)=O)C(C)CC)[C@]2(C)C(c3ccoc3)CC(=O)C12O
InChIKey: NIDUTZAIIODVCH-KMYLBDCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 804.84, ALogP 3.08, HBA 17, HBD 1, PSA 234.54, QED 0.12
Compound (SMILES): COC(=O)CSCc1nc2ccccc2nc1O
InChIKey: SDTKFAMBEJVFCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 1.74, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): CN1CCC(N(C)c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SUWUZUZIVDBESQ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18100 nM (pChEMBL 4.742000102996826)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: BUXNRXGMCMJEOJ-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 356.4, ALogP 3.8, HBA 5, HBD 1, PSA 83.64, QED 0.7
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21
InChIKey: FNALSBOLSPRKFR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.5, ALogP 3.48, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): Cc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-]
InChIKey: VGTIHPBDEOOTNO-AATRIKPKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.21, ALogP 1.48, HBA 4, HBD 2, PSA 109.54, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1
InChIKey: AWEXFOKWMZWMRE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.84, ALogP 4.66, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIKey: AMFVUEKGIXEMIN-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 522.41, ALogP 4.59, HBA 6, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: YQGHYKQSWMLODW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.41, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: JDJDUNCKBAJQLX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.8, ALogP 3.8, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIKey: CRKNXIKNLIOIJW-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 362.43, ALogP 3.12, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIKey: YILBONSVLCSODV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.58, ALogP 1.24, HBA 7, HBD 0, PSA 96.46, QED 0.64
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: LKIMMKLBJNAGPQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.99, ALogP 3.55, HBA 6, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PAQOYLONVIDZJD-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 311.34, ALogP 3.37, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: COLBYAUGEIQCEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.94, ALogP 2.69, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): N=C(NOC(=O)c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: OVPYGWCZTZCEKD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.15, ALogP 3.28, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AEDYTGAQKLNHAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.47, ALogP 0.88, HBA 6, HBD 0, PSA 79.28, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: NWLZTRQTHJOXCC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.56, ALogP 4.69, HBA 3, HBD 2, PSA 44.7, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIKey: OLESDCDRFZJHNP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.55, ALogP 1.62, HBA 10, HBD 1, PSA 109.38, QED 0.39
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: XWSMSDONKNNNNB-VFNWGFHPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.43, ALogP 3.21, HBA 4, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: HSIZCVDRMNFSIX-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 423.51, ALogP 3.13, HBA 6, HBD 0, PSA 65.7, QED 0.65
Compound (SMILES): CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1
InChIKey: HFGHWXXQKWQBJJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.74, ALogP 3.16, HBA 5, HBD 0, PSA 68.64, QED 0.82
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3c2c1
InChIKey: VDAXHPGBJCRVTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.48, ALogP 3.65, HBA 6, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1
InChIKey: IKBOEFMVMXFSLQ-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 495.95, ALogP 4.49, HBA 7, HBD 2, PSA 109.06, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(O)c2ncccc12
InChIKey: ZEQMADLJVIEWSP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.27, ALogP 3.33, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1)c1cccc(C)c1
InChIKey: JZOCMHNDWFCULH-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 457.55, ALogP 2.89, HBA 6, HBD 0, PSA 92.83, QED 0.59
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2
InChIKey: MAXYFWBRGLBGHH-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 409.49, ALogP 4.2, HBA 8, HBD 0, PSA 65.72, QED 0.36
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: YKTWXCMHHNUDNN-UKTHLTGXSA-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 295.38, ALogP 4.58, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: FVLGDBAKHOWVBP-CSKARUKUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.27, ALogP 2.51, HBA 5, HBD 1, PSA 109.17, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)CN1CCC(n2c(C)nc3cc(F)ccc32)CC1
InChIKey: MNAIGPDCLNXHFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.47, ALogP 3.77, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): CNc1cc(C[S+]([O-])c2ccccc2)nc(-c2ccccc2)n1
InChIKey: IXINUSNHSMJXMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.42, ALogP 3.49, HBA 4, HBD 1, PSA 60.87, QED 0.73
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)NCc1ccc(C)n1C
InChIKey: PYAONCXSQDDYQY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.33, ALogP 4.43, HBA 4, HBD 1, PSA 51.85, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: AAOZUMUCPQPFAA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1
InChIKey: GSMUXMUMERCXHJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.39, ALogP 4.04, HBA 5, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIKey: HYORIVUCOQKMOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.28, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIKey: PETABCGTHAVCGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.83, ALogP 2.83, HBA 7, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: GZRWXGLIZSBRLS-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.55, ALogP 5.61, HBA 5, HBD 0, PSA 51.96, QED 0.38
Compound (SMILES): Clc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1
InChIKey: GWWSADPQZRNDLW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.81, ALogP 3.98, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: NCRVWACIVRPBSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.64, ALogP 6.28, HBA 7, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SLZZFYSMCUJPDQ-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.34, ALogP 1.93, HBA 7, HBD 2, PSA 136.87, QED 0.33
Compound (SMILES): Cn1c(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21
InChIKey: AGBKCOAATCRWNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.47, ALogP 3.11, HBA 7, HBD 0, PSA 90.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: IBTUWIXDBCWXDD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5780 nM (pChEMBL 5.23799991607666)
Descriptors: MW 471.49, ALogP 3.45, HBA 7, HBD 1, PSA 128.08, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIKey: SDNZGKCNHJCEGF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.53, ALogP 2.73, HBA 6, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SPLZRSRRIMQWFP-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 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1
InChIKey: VNLWZRKMSPUMKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.41, ALogP 4.64, HBA 5, HBD 0, PSA 57.13, QED 0.7
Compound (SMILES): CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(Br)C1=O)C2(C)C
InChIKey: DXTKBFJYTILFLZ-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 384.7, ALogP 4.44, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c1
InChIKey: YVAUFXHAHHUNJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1cccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC
InChIKey: QYLBEWKWVVRVNA-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 490.56, ALogP 3.34, HBA 8, HBD 1, PSA 97.13, QED 0.46
Compound (SMILES): S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ISSFEBVKYUYWBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.93, ALogP 3.53, HBA 2, HBD 1, PSA 18.51, QED 0.82