lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: WYBQDRVXGHKBEW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.48, ALogP 1.69, HBA 9, HBD 1, PSA 104.73, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: NNANDQTUQDGXHX-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.4, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)c1sccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: NCLPSSAAUMRJND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.34, ALogP 2.14, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2s1
InChIKey: TVUFPZOJUJGDDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.23, ALogP 2.3, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1
InChIKey: HNYYJPNLHIOQDO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.24, ALogP 1.46, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc3n2)cc(OC)c1OC
InChIKey: FDNYKQWJTPETSG-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 517.8, ALogP 7.14, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(-n2c(=S)sc3c(O)nc(C)nc32)cc1
InChIKey: RYRJXZBTCYDOJA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 347.42, ALogP 3.4, HBA 8, HBD 1, PSA 77.24, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(SCC(C)C)n2C)cc1
InChIKey: VSGLKXRKPVGBOY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.39, ALogP 3.54, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCC1
InChIKey: VOYIYLAZUFYTGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.44, ALogP 2.9, HBA 4, HBD 2, PSA 66.89, QED 0.83
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ODRZTJPGDYKFAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.93, ALogP 5.72, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCC1
InChIKey: BXWCSOZBXHGZIF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.89, ALogP 3.42, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C
InChIKey: ICTXHFFSOAJUMG-LASHMREHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O
InChIKey: RBAZTIAUAYNQOK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.58, ALogP 5.43, HBA 6, HBD 0, PSA 65.82, QED 0.28
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3)c(=O)c2cc1OC
InChIKey: PEQPITJUESDYTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.61, ALogP 3.33, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: MQHQFWKWWRFTOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.48, ALogP 3.24, HBA 5, HBD 3, PSA 100.43, QED 0.45
Compound (SMILES): COCCSc1ccccc1C(=O)NCc1ccco1
InChIKey: HUIQTTDZNBLRIC-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 291.37, ALogP 2.95, HBA 4, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3c(OC)cccc3OC)cc12
InChIKey: RDILIKWYDQVTMF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.41, ALogP 3.78, HBA 8, HBD 0, PSA 93.43, QED 0.31
Compound (SMILES): COc1cc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIKey: AWUVLJCDYKHEAY-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 457.39, ALogP 4.84, HBA 9, HBD 0, PSA 109.75, QED 0.36
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(C)cc4)ncc3Cl)sc2c1
InChIKey: GWIKAAHLVJNAMY-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.98, ALogP 4.28, HBA 8, HBD 1, PSA 111.14, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIKey: BHGTWWPQQDXYSJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): N#Cc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1
InChIKey: INLCGMDMTPYGSQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 429.45, ALogP 6.17, HBA 5, HBD 1, PSA 65.78, QED 0.42
Compound (SMILES): COc1ccc(-n2cc(CNCC3CCOCC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: IQWLLHGKLYRABO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.48, ALogP 4.2, HBA 5, HBD 1, PSA 48.31, QED 0.65
Compound (SMILES): O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: YWFGENJOQUFIFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.85, ALogP 3.55, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1
InChIKey: GBSRNZVSDLIHPD-ZROIWOOFSA-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 319.43, ALogP 3.47, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(Cl)c(Cl)c1
InChIKey: WURUCDRXVWFZOP-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21320 nM (pChEMBL 4.670000076293945)
Descriptors: MW 303.17, ALogP 3.49, HBA 5, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Sc1ccccc1)N1CCCCC1
InChIKey: NSXJBTFGLJLMOV-FYWRMAATSA-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 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.72, ALogP 5.6, HBA 4, HBD 0, PSA 46.38, QED 0.28
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)NN=C1CCCC1
InChIKey: YKNXHXYSSWHJIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 3.69, HBA 4, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIKey: NGRFJSDLZJUVAK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.36, ALogP 3.8, HBA 5, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): Fc1ccc2c(Cl)c(-c3nnc(-c4cccs4)o3)sc2c1
InChIKey: JYPBOONJVLNNFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.8, ALogP 5.47, HBA 5, HBD 0, PSA 38.92, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(=O)oc4cc(C)cc(C)c34)cc2)cc1
InChIKey: PBIVYZZRPBHGKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.42, ALogP 5.75, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1
InChIKey: GGPPBYVKABYENM-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 448.6, ALogP 4.37, HBA 9, HBD 2, PSA 107.2, QED 0.41
Compound (SMILES): NNC(=O)CN1C(c2ccccc2Br)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: PNCQUVKJNSJVQH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.22, ALogP 4.68, HBA 4, HBD 2, PSA 70.72, QED 0.3
Compound (SMILES): CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIKey: GWXZMNPJTRLTCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.54, ALogP 5.71, HBA 4, HBD 2, PSA 78.45, QED 0.36
Compound (SMILES): CCc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12
InChIKey: DSFDTVOFPUVPCV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.38, ALogP 3.26, HBA 7, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIKey: JAHPIBOZBLLANL-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 384.31, ALogP 2.68, HBA 9, HBD 1, PSA 155.32, QED 0.5
Compound (SMILES): O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1cccnc1
InChIKey: QFKRVGVXKVSWED-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.38, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)CC1
InChIKey: NVKFSMSXUXCYBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.85, ALogP 2.83, HBA 7, HBD 0, PSA 94.34, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NCCC(=O)c2ccccc2)cc1
InChIKey: MIVYAZFQSZOXAK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ncccc2C)cc1
InChIKey: NLAAWZWKLSPGSE-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 285.3, ALogP 2.36, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1ncc(-c2ccccc2)cn1
InChIKey: MOPRVNDHJNZESE-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 430.47, ALogP 3.35, HBA 10, HBD 2, PSA 119.74, QED 0.34
Compound (SMILES): CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O
InChIKey: IRHKVEQLGNPGCY-BENRWUELSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 322.39, ALogP 2.56, HBA 6, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccoc4)cc23)cn1
InChIKey: BLHMZWORSSVRLT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)s2)cc1
InChIKey: XGRVTGGGERDOOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.61, ALogP 4.86, HBA 9, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1
InChIKey: ARLNYGOQDMCXLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 2.79, HBA 4, HBD 2, PSA 94.56, QED 0.77
Compound (SMILES): COc1ccc(OCCCn2c(C)nc3cc(C)c(C)cc32)cc1
InChIKey: RRNVXCGTHCPFKZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.42, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1
InChIKey: PGRQVVAABHWQCS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.4, ALogP 3.88, HBA 4, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: HUUJWLBYCJDAPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.34, ALogP 4.81, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CSc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1
InChIKey: ZALYJELOQYVTCD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.52, ALogP 4.56, HBA 7, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): CCCCNC(=O)c1ccccc1C(=O)NCCCC
InChIKey: CALJQXBUHJNONT-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 276.38, ALogP 2.75, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIKey: HSJGHXJDAJQGPF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.4, ALogP 4.71, HBA 7, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): Cc1ccccc1-n1nnnc1Sc1nnnn1-c1ccccc1
InChIKey: NSQKAUNDMZCXQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.38, ALogP 2.1, HBA 9, HBD 0, PSA 87.2, QED 0.56
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1
InChIKey: DUFUTSZNVXARRN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.47, ALogP 3.29, HBA 4, HBD 2, PSA 66.89, QED 0.82
Compound (SMILES): CC1CCC(N=C(S)NCCN(C)C)CC1
InChIKey: FKRKIBYHJIVKLS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.42, ALogP 2, HBA 2, HBD 2, PSA 27.63, QED 0.45
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: KXYRNBBCIXXQTI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 553.61, ALogP 3.78, HBA 6, HBD 1, PSA 117, QED 0.45
Compound (SMILES): COc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)cc1
InChIKey: FCGFWOWJYRUWDY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7218 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.35, ALogP 5.48, HBA 4, HBD 1, PSA 54.18, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)F)c3)cc2)nc(C)n1
InChIKey: KIXHYVHLDSOSNT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.45, ALogP 3.75, HBA 6, HBD 2, PSA 110.28, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1
InChIKey: UZEOPOSCNGDFEA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br
InChIKey: APMZAKSQAWPHHT-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 368.28, ALogP 2.28, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(OC(C)=O)c([N+](=O)[O-])c1
InChIKey: DBGCMZKUJJBDQZ-CSKARUKUSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 = 26891 nM (pChEMBL 4.570000171661377)
Descriptors: MW 394.38, ALogP 4.26, HBA 7, HBD 0, PSA 100.79, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: BWFBJIFANQKABN-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 347.37, ALogP 2.9, HBA 5, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): Clc1nc(Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: JRCLHUICOHCXJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.81, ALogP 3.86, HBA 5, HBD 1, PSA 50.28, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)cnc2S)cc1
InChIKey: ZFAPMVQZBBZJHD-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 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): O=C1CC(Nc2ccccc2)=NN1c1ccccc1
InChIKey: BYHCBLSQLHOONI-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.29, ALogP 2.85, HBA 3, HBD 1, PSA 44.7, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)c2ccc[n+](C)c2)c1.[I-]
InChIKey: JCAQLPWHZMHCHU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 243.29, ALogP 1.77, HBA 2, HBD 1, PSA 42.21, QED 0.83
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: NAKFUVVLFZOEEI-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 354.49, ALogP 3.2, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: SMVVBLBIFSEKDC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.52, ALogP 2.54, HBA 8, HBD 1, PSA 114.1, QED 0.5
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: PBNARCGXBXTMLR-CYBMUJFWSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.79, ALogP 2.81, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: UCUJAASOYNDRIJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc(C)cc2)c2ccccc21
InChIKey: FQINGIDZABVSSX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.49, ALogP 3.74, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOCc1c(F)cccc1Cl
InChIKey: VEAYDOSOMBDWNQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.92, ALogP 4.71, HBA 7, HBD 1, PSA 76.05, QED 0.18
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: SFGAXTGZJZQGEH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.37, ALogP 2.01, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(O)cc2)CC1
InChIKey: SQOASKBWAGOZIY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 3.15, HBA 3, HBD 2, PSA 59.57, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: CUDKABQRBQEVFQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.39, ALogP 3.99, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1cc(O)ccc1C2c1ccccc1
InChIKey: NOGQPWSXNVFQFA-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 371.4, ALogP 4, HBA 6, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: SGAUCGKETCIVDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.84, ALogP 4.98, HBA 6, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: WYDOJXDGAYAMSS-DEDYPNTBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.5, ALogP 3.86, HBA 7, HBD 2, PSA 117.94, QED 0.5
Compound (SMILES): Cc1cc(C)c(OCCCCCn2ccnc2)c(C)c1
InChIKey: IGHGIZWSPOWWJX-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 272.39, ALogP 4.06, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCNC(C)=O)c3c2)c1
InChIKey: OZUNQLDSSBRZAF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): CC(=O)c1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1
InChIKey: RKUWYNVXLRPAMO-QXMHVHEDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZYHGSOKIKHECJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.55, ALogP 2.2, HBA 9, HBD 0, PSA 91.36, QED 0.34
Compound (SMILES): N#CCCn1c(SCC(=O)NCc2ccco2)nc2ccccc21
InChIKey: OCVAFUIKYRGZIJ-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 340.41, ALogP 2.95, HBA 6, HBD 1, PSA 83.85, QED 0.67
Compound (SMILES): COc1ccc(C(C#N)c2ccc(Cl)nn2)cc1
InChIKey: BNXJYNKMIAFMGY-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 6477 nM (pChEMBL 5.190000057220459)
Descriptors: MW 259.7, ALogP 2.79, HBA 4, HBD 0, PSA 58.8, QED 0.85
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl
InChIKey: BWPMHTVHQNRWSH-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 364.83, ALogP 3.94, HBA 5, HBD 0, PSA 53.99, QED 0.47
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3ccccc3)c[nH]c12
InChIKey: UGNRNQBDZWLGRU-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 307.35, ALogP 3.77, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cccc(Cl)c2C)CC1
InChIKey: RXKNNYYVHUJWOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.01, ALogP 4.05, HBA 4, HBD 1, PSA 48.38, QED 0.42
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O
InChIKey: WXTMRKTZGSJDQU-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.56, ALogP 1.22, HBA 7, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): CCN=C(S)N(Cc1cc2cccc(C)c2nc1O)C1CCCC1
InChIKey: RKFDVHGLHXFSGE-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 343.5, ALogP 4.3, HBA 3, HBD 2, PSA 48.72, QED 0.49
Compound (SMILES): COc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1
InChIKey: BUEWVZNGPFMBOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.58, ALogP 4.43, HBA 9, HBD 1, PSA 91.16, QED 0.36
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)n1
InChIKey: BDLYIVHHINLIET-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 12207.84 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.47, ALogP 2.83, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: SHKYUSISCKPKMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.49, ALogP 2.48, HBA 6, HBD 0, PSA 60.77, QED 0.75
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2
InChIKey: RMQNQDLBZOPXTA-UKTHLTGXSA-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 309.33, ALogP 2.98, HBA 6, HBD 0, PSA 97.64, QED 0.49
Compound (SMILES): CCOC(=O)CNc1nnc(SCC(=O)OCC)nc1O
InChIKey: BRAJVULVVKFQAK-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 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 316.34, ALogP 0.21, HBA 10, HBD 2, PSA 123.53, QED 0.51
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2cccnc2)c1
InChIKey: STUOVAWBURPGQZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.52, ALogP 3, HBA 6, HBD 1, PSA 82.97, QED 0.67