lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JDPCFACGVBISGE-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 457.02, ALogP 3.96, HBA 4, HBD 0, PSA 74.76, QED 0.68
Compound (SMILES): COc1ccc(OC)c(N2C(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)NC2=S)c1
InChIKey: YMOBNKQXTQKQFD-GHRIWEEISA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 493.55, ALogP 2.25, HBA 9, HBD 2, PSA 106.83, QED 0.31
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1
InChIKey: BHKWCKMMNSPFJT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4455 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.5, ALogP 3.79, HBA 4, HBD 1, PSA 76.38, QED 0.63
Compound (SMILES): Cc1ccc2oc(=O)c(/C=C(\O)c3cccs3)nc2c1
InChIKey: PTIGOBJLPAWEKU-WQLSENKSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3c(C)[nH]c4ccc(C)cc34)C(=N)N12
InChIKey: ALGBWVDEPXFAMU-UZIRPGAUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.48, ALogP 3.72, HBA 5, HBD 2, PSA 84.67, QED 0.59
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: XKZAGDFZPGQDNX-MOSHPQCFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.42, ALogP 3.58, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC1CCSC1=O
InChIKey: GNSSMYZHYCQVSU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 320.2, ALogP 2.52, HBA 4, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: NDSWUSHBIQORRV-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 277.39, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3sccc3C)oc2C)CC1
InChIKey: JMDJQRRDVHJENP-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 437.59, ALogP 3.99, HBA 7, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)N2CCCCC2c2cccnc2)c1
InChIKey: LSNOHYQIJSBYPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)c1
InChIKey: KYRNJFFRWVJUKX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.54, ALogP 3.36, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
InChIKey: MCLXGPFUHLXFEK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.26, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIKey: BCPGHOLXXWXVIO-RMKNXTFCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.66, ALogP 5.81, HBA 2, HBD 3, PSA 53.16, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c1ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c1n2C
InChIKey: WATKPNDHCIIASE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.5, ALogP 3.18, HBA 8, HBD 0, PSA 64.88, QED 0.49
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: AYRIXCOTBQJLJL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.85, ALogP 2.86, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccccc1
InChIKey: URUFGSATINYLFR-KTKRTIGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 361.33, ALogP 3.77, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccccc2)cs1
InChIKey: KBVSQSKLMDSKEE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.26, ALogP 5.76, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): COCCNC(=O)c1c(N)sc2c1CCCC2
InChIKey: KSKNLWPBILDIAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.35, ALogP 1.59, HBA 4, HBD 2, PSA 64.35, QED 0.8
Compound (SMILES): Cl.NCC(O)c1cc(O)c(O)cc1F
InChIKey: QGDCLYPALFHCCD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1
InChIKey: ZKNMJBZSLDLYAV-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 376.46, ALogP 3.08, HBA 6, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): S=C(NCc1cccs1)Nc1ccc(Cl)cc1
InChIKey: ANVVIEMRCRWEDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.82, ALogP 3.89, HBA 2, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CSc1nsc(SC)c1C(=O)OCC(F)(F)F
InChIKey: ZZPYXHXXYFHVSC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.35, ALogP 3.31, HBA 6, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CNc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIKey: RJPXJJHSZBDRMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.86, ALogP 4.34, HBA 4, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): COc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1
InChIKey: CYRINNQESKZHGL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.38, ALogP 2.93, HBA 6, HBD 1, PSA 51.97, QED 0.88
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccccn3)c(=O)n12
InChIKey: ZBOIONHPYBFHGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.34, ALogP 1.39, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CC1
InChIKey: BRGWWSLTVYPNBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.45, ALogP 4.52, HBA 3, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CN(C)c1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CNQLLASIPXKGHY-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.47, ALogP 2.59, HBA 8, HBD 0, PSA 78.07, QED 0.52
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1NC1CC1
InChIKey: OHLMTHVQGWHYTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.36, ALogP 2.78, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): CCCc1cc2c(OC(=O)CC)c(-c3ccc(C(=O)OCC)o3)c(=O)oc2cc1OC
InChIKey: ZANGPHVWSAZLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.44, ALogP 4.51, HBA 8, HBD 0, PSA 105.18, QED 0.38
Compound (SMILES): Fc1ccc(-c2cnc(-c3cccs3)o2)cc1
InChIKey: CRICFIBKOMWSAE-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.28, ALogP 4.21, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccccc2Cl)cc1
InChIKey: LKNHCWRIQYSGKQ-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 463.94, ALogP 3.86, HBA 6, HBD 1, PSA 101.74, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1
InChIKey: FCDLIVHDYFNUJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.97, ALogP 5.37, HBA 7, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): N[N-][C+]1c2ccccc2N[C@H]1OC(=O)Nc1cccc(Cl)c1
InChIKey: QNHLJVBGLWYYTC-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.75, ALogP 3.47, HBA 4, HBD 3, PSA 90.48, QED 0.46
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N23)cc1
InChIKey: YYYYYCXSVPVSEK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.54, ALogP 4.19, HBA 6, HBD 1, PSA 87.27, QED 0.6
Compound (SMILES): COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(F)cc2)cc1
InChIKey: JLYNOMVNFPMSSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.34, ALogP 2.94, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: SFBSUQMLKNYIBV-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 571.35, ALogP 4.29, HBA 6, HBD 0, PSA 55.81, QED 0.51
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(-n2ccnc2)n1
InChIKey: UXQJUFSXQPBULP-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 290.25, ALogP 3.35, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1ccccn1
InChIKey: MWQRCJCBHFELLF-BKUYFWCQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.34, ALogP 4.4, HBA 2, HBD 0, PSA 25.25, QED 0.5
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IJYIIRPXNIEJQQ-DRTLQKGXSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 641.72, ALogP 5.4, HBA 6, HBD 0, PSA 81.08, QED 0.24
Compound (SMILES): COc1ccccc1C1C2=C(O)OCC2=Nc2cc3c(cc21)OCO3
InChIKey: BVWQQFFDCZBEKH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 337.33, ALogP 3.44, HBA 6, HBD 1, PSA 69.51, QED 0.91
Compound (SMILES): CC(C)Cn1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc21
InChIKey: OYGDUVONRZNGHR-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 374.51, ALogP 3.55, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)c1
InChIKey: QMCURZRPYWXBCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccncc1
InChIKey: JFRVONUXYNLNIK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.42, ALogP 1.99, HBA 6, HBD 3, PSA 109.15, QED 0.47
Compound (SMILES): COc1cccc(C2=CC(c3ccc(OC)c(OC)c3OC)n3nnnc3N2)c1
InChIKey: IKQQNSRSDNIKFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.42, ALogP 2.76, HBA 9, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCC1=CCCCC1
InChIKey: KMUBSBRXJPSFBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.52, ALogP 2.86, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1
InChIKey: DGTHKCCCRANFBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.34, ALogP 2.74, HBA 7, HBD 1, PSA 48.53, QED 0.7
Compound (SMILES): O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(Br)ccc1O
InChIKey: HYBOGLYRQITOCL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.19, ALogP 3.68, HBA 4, HBD 2, PSA 79.39, QED 0.54
Compound (SMILES): CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JIJQRBWJNKPMEO-UXNVTJFNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 809.95, ALogP 4.5, HBA 14, HBD 6, PSA 207.79, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1
InChIKey: OVGSFFZRAOUREJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.45, ALogP 2.45, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): COc1ccc2nc(N=Nc3ccc(N(C)C)cc3)sc2c1
InChIKey: AVPFTROGVGTTEC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 312.4, ALogP 4.79, HBA 6, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1
InChIKey: IXKILPKLNITMJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CN(C)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BNFLSPBWCHLHEZ-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 239.32, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)N1CCOCC1
InChIKey: CTYRKPLSSZOQQY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.41, ALogP 1.14, HBA 8, HBD 0, PSA 85.51, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(F)cc1
InChIKey: WDJHXSAEWTUUIL-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 436.51, ALogP 3.99, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): CCOc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1
InChIKey: QEHUSASEHIDEIZ-WYMLVPIESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.93, QED 0.52
Compound (SMILES): CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC
InChIKey: BMEPDHGCBONRNC-CSKARUKUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.39, ALogP 4.51, HBA 4, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2
InChIKey: SYSWBWBAHACCDD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.38, ALogP 3.59, HBA 5, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): Cc1cnn(C(S)=NCCc2ccccc2)c1
InChIKey: ONLWUDAJVPMEMR-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 245.35, ALogP 2.57, HBA 3, HBD 1, PSA 30.18, QED 0.5
Compound (SMILES): COc1cc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: SRYCICHEKTWEBM-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.57, ALogP 3.54, HBA 7, HBD 1, PSA 76.16, QED 0.49
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: XSTFJQSDZUXXBR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc12
InChIKey: JJKHOQBSMMMHLO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C(C)C)C3
InChIKey: HDXHTMRMDSYHKZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.41, ALogP 3.15, HBA 6, HBD 1, PSA 74.44, QED 0.88
Compound (SMILES): N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: UQXVMCPFDVTXMC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 480.48, ALogP 2.23, HBA 9, HBD 2, PSA 123.6, QED 0.37
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(CC(C)C)C(=O)NCC2CCCO2)cc1
InChIKey: YOCBPTWURWMJAK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.6, ALogP 3.53, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): COc1ncc2nc(C)c(=O)n(C3CC3)c2n1
InChIKey: SAYDZQKTAFAYBQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.24, ALogP 0.84, HBA 6, HBD 0, PSA 69.9, QED 0.77
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1
InChIKey: ATOXGSYIPMZAAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 419.44, ALogP 2.7, HBA 9, HBD 2, PSA 140.26, QED 0.25
Compound (SMILES): CCOc1ccc(C2C(C(=O)C3CC3)N3C=C(C#N)C=CC3C2(C#N)C#N)cc1
InChIKey: PTLNYAIIUWITKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 3.21, HBA 6, HBD 0, PSA 100.91, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1
InChIKey: QNSMVLOQZAGVIA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 4.18, HBA 5, HBD 1, PSA 68.56, QED 0.73
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1
InChIKey: NMVGQILMABMRCI-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 336.39, ALogP 4.41, HBA 4, HBD 2, PSA 67.37, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: GZRYTHJYFZWAQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 2.74, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): CC1CN(C(=O)c2ccc(COc3ccc(C(C)C)cc3)o2)CC(C)O1
InChIKey: QQEPXQAXLGSQQN-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 357.45, ALogP 4.23, HBA 4, HBD 0, PSA 51.91, QED 0.8
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1
InChIKey: WUBNLDRYVATLPT-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 479.58, ALogP 3.14, HBA 6, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): CCc1cc2c(=O)n(-c3ccccc3)c(=S)[nH]c2s1
InChIKey: PCAXCVXHDZNKFW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.4, ALogP 3.67, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CN1CCN(C(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: YOFLBLOFOVCWEK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 402.33, ALogP 4.58, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2Sc2nc3ccccc3s2)c1
InChIKey: ILGFHGLCLIHPGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 4.65, HBA 7, HBD 3, PSA 116.59, QED 0.36
Compound (SMILES): O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: VFWZRNWEXUGWGH-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 12411 nM (pChEMBL 4.909999847412109)
Descriptors: MW 337.38, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)cc1
InChIKey: INGIYOPGHIHMIK-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.53, ALogP 5.71, HBA 2, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)c1C
InChIKey: CLPRTLZZSOQEMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.64, ALogP 4.06, HBA 5, HBD 0, PSA 48.79, QED 0.59
Compound (SMILES): Nc1cccnc1Sc1cccc(Cl)c1
InChIKey: KOIPKZDLBZKPCI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 18689.2 nM (pChEMBL 4.730000019073486)
Descriptors: MW 236.73, ALogP 3.47, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: BVBAHXUGPUGMKJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.37, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: RNNHFMFZRVGMNL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.29, ALogP 1.2, HBA 7, HBD 2, PSA 88.24, QED 0.49
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SJMXRDTWDNEPLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.44, ALogP 3.35, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(NNC(=O)c3ccc(C)cc3)S2)cc1
InChIKey: MIPHGLQKCXJILF-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 396.47, ALogP 2.56, HBA 5, HBD 3, PSA 99.66, QED 0.69
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1
InChIKey: IDJLBPDLAQCIBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.42, ALogP 2.95, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccccc3Cl)ccc21
InChIKey: NNCVEWUIOQOTKU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.9, ALogP 4.06, HBA 4, HBD 3, PSA 71.31, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: TXPMOMOSEVXHSO-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.42, ALogP 3.75, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc(C(F)(F)F)c1)oc1ccccc12
InChIKey: JLTIGXCDZJXQTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.42, ALogP 6.64, HBA 3, HBD 2, PSA 46.76, QED 0.22
Compound (SMILES): c1ccc(-c2nc3ccccc3s2)nc1
InChIKey: XSWCYXIBEZMXMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(N2CCOCC2)cc1
InChIKey: QNPRTWJYMWDUSR-BQYQJAHWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.4, ALogP 3.48, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIKey: NIUFWCSICXKQNI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.51, ALogP 1.87, HBA 8, HBD 0, PSA 82.13, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1ccc(Cl)s1
InChIKey: PBWHFFIASCCHHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.9, ALogP 3.7, HBA 6, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): Nc1c(N2CCCC2)cc(Cl)c2nonc12
InChIKey: BFOMXSQDGCECRY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 238.68, ALogP 2.06, HBA 5, HBD 1, PSA 68.18, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: YONAZNLTABECRE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.21, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: ACBIVSGMHXXZHJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.92, ALogP 2.99, HBA 4, HBD 1, PSA 61.88, QED 0.6