lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: BXIRHAAHYBMTBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.59, ALogP 4.96, HBA 7, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: GRZCUVVSCIHDOE-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 341.41, ALogP 4.56, HBA 5, HBD 1, PSA 77.17, QED 0.49
Compound (SMILES): COc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1OC
InChIKey: MJDIHVWUVZJUMO-FBMGVBCBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.7, ALogP 4.85, HBA 8, HBD 1, PSA 104.34, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: BUZMITYLYOZNNE-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 431.3, ALogP 3.04, HBA 6, HBD 1, PSA 102.43, QED 0.68
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: GNQHZOZNPMYNMW-UHFFFAOYSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.95, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.46
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21
InChIKey: JSJPVULDXYUSGX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 382.53, ALogP 5.23, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1
InChIKey: QAPBOAQTXBHLSN-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.44, ALogP 1.44, HBA 7, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): N#CC12C(N)=NC3(OCCO3)C1(C#N)C1=C(CCC1)NC2c1ccccc1
InChIKey: ILRSUIAVJCZVBG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 361.41, ALogP 1.86, HBA 7, HBD 2, PSA 116.45, QED 0.79
Compound (SMILES): C=C(Cl)COc1ccc2c(CC)cc(=O)oc2c1
InChIKey: RBIZIAHLJHPDRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.71, ALogP 3.49, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): Cc1cc(C)cc(OC(=O)C[S+]([O-])c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: RMFWHSRWHOUIGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.36, ALogP 3.94, HBA 5, HBD 0, PSA 92.5, QED 0.25
Compound (SMILES): O=C(CN1CCSCC1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIKey: RFHFSKRDFUUVJH-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 394.34, ALogP 2.86, HBA 3, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): Cc1cc2c(C(F)(F)F)cc(=O)oc2c2c1NCCC2
InChIKey: YEVSVVJFZFNNOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.25, ALogP 3.48, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1OC
InChIKey: PAPFTBUDPXSFAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.85, ALogP 4.13, HBA 5, HBD 2, PSA 89.8, QED 0.61
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1C
InChIKey: XHUCWAPFTATGFD-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCOc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)c1
InChIKey: GVWJCFSJKWRCQN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.53, ALogP 5.43, HBA 6, HBD 2, PSA 72.2, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: GLISCOLPFNIHIR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 5.23, HBA 6, HBD 2, PSA 98.62, QED 0.69
Compound (SMILES): CC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C
InChIKey: XJUQIVFIWRNALO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.49, ALogP 3.55, HBA 6, HBD 1, PSA 77.12, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1
InChIKey: VCQHRLXZYLIETM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.78, ALogP 3.58, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1
InChIKey: IQOCCMMKOYLEPB-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 328.75, ALogP 2.82, HBA 4, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1
InChIKey: OMYCIIDLRQLCJO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.43, ALogP 3.63, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: YSDQOZUSMVZHIZ-PTNGSMBKSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.39, ALogP 4.14, HBA 5, HBD 1, PSA 98.85, QED 0.43
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QHCULGKRZGLOSG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.96, ALogP 4.03, HBA 6, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): COc1ccc(-c2cc3ncc(-c4ccccc4)c(N)n3n2)cc1
InChIKey: QIZHUCDHASBYII-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.36, ALogP 3.65, HBA 5, HBD 1, PSA 65.44, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1
InChIKey: KONJCYYXWVVROS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.43, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccccc1OC
InChIKey: NNTTVNGXVPOWDS-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 266.34, ALogP 3.66, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIKey: UAZNIWWJUPYNTI-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 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.5, ALogP 4.34, HBA 6, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(Cc2ccccc2)c1C
InChIKey: HTYFKYNJJYRMJB-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.4, ALogP 3.01, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc2C1
InChIKey: ZVVNHGCZSHVFOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.52, ALogP 2.97, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: ATDNAOUVAWAMRK-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 365.43, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1ccc2cnn(-c3ccccc3C)c(=O)c2c1OC
InChIKey: WWLISBJDTNOXBR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 2.71, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): COc1ccc(-c2noc(CN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIKey: NTFSTSOGNURJLS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.46, ALogP 4.2, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1
InChIKey: HIYNHSYASMYYPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.41, ALogP 2.69, HBA 6, HBD 1, PSA 58.87, QED 0.85
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: YMAWBSBIRBUXSK-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 408.85, ALogP 3.75, HBA 8, HBD 1, PSA 86.98, QED 0.55
Compound (SMILES): Cl.c1ccc2c(CN3CCCCC3)csc2c1
InChIKey: MKDRHQBQBHMVNP-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: BCNKQXDDMIBITO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Fold shift mGlu4, mGlu7, mGlu8 using calcium mobilization.   (Class of assay: confirmatory) 
Measurement: EC50  1780 nM (pChEMBL 5.75)
Descriptors: MW 436.53, ALogP 4.81, HBA 6, HBD 1, PSA 77.4, QED 0.33
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: YOECNFWZJQETQQ-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 315.78, ALogP 4.83, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2ccccc2)CC1
InChIKey: UOWRUJGTUKGNKX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.31, ALogP 4.76, HBA 6, HBD 0, PSA 65.53, QED 0.58
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)c(Cl)c1
InChIKey: UCGCSYOJLFONSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.29, ALogP 5.48, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): CCc1n[nH]c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: HLGJPLKOLRFWEZ-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 351.23, ALogP 3.01, HBA 5, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: RYLKCOPULSSHIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 489.42, ALogP 5.08, HBA 3, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): COc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: GEZFTJBSAPYQBR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.27, ALogP 3.81, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc32)c1C
InChIKey: BTDPJLFIHNPKPB-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 282.34, ALogP 3.04, HBA 2, HBD 1, PSA 53.17, QED 0.86
Compound (SMILES): CCOC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC
InChIKey: UZDHTEDHKGMFJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.44, ALogP 3.28, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3NCC2.Cl
InChIKey: VUYGQGRLDTYGFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.35, ALogP 2.82, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): O=C(O)COc1cccc2c1N=S=N2
InChIKey: ZIGWXPPBJHAPGN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.21, ALogP 1.88, HBA 4, HBD 1, PSA 71.25, QED 0.84
Compound (SMILES): CN(C)CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: VONZNADTBDNNMK-CMDGGOBGSA-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 282.35, ALogP 2.69, HBA 5, HBD 1, PSA 65.09, QED 0.88
Compound (SMILES): CN1/C(=C/C(=O)c2cccs2)Sc2ccccc21
InChIKey: JMBZNSQGQKVUPF-ZROIWOOFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 4.01, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(OC)c1
InChIKey: BGWISBNJZLKWRQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.41, ALogP 2.13, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)c1
InChIKey: DNZWSDLPVBGUJV-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 342.4, ALogP 3.26, HBA 7, HBD 2, PSA 110.21, QED 0.65
Compound (SMILES): N=C1S/C(=C\c2cn[nH]c2-c2ccc(F)cc2)C(=O)N1c1ccccc1F
InChIKey: DBITWDOMJLIFRI-KCBCAQTCSA-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 382.39, ALogP 4.41, HBA 4, HBD 2, PSA 72.84, QED 0.66
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)c1
InChIKey: FJBWZYLYIOXPIP-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 355.44, ALogP 3.36, HBA 4, HBD 2, PSA 72.36, QED 0.86
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1
InChIKey: XSXBBGJSUKCCMS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 307.31, ALogP 1.18, HBA 5, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc(Cl)cn2)o1
InChIKey: PLKHKTFQFWROPM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.19, ALogP 3.7, HBA 7, HBD 1, PSA 116.09, QED 0.52
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc2nsnc12
InChIKey: PGCUSUQHJOCJEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.81, ALogP 4.7, HBA 6, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1
InChIKey: FNZBTBKCXVVTLH-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 481.6, ALogP 3.98, HBA 8, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): CNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RCCIVQOHHICDHY-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 2.76, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1
InChIKey: ZNWYBEJPPWXGAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: CSPPBRFZXWPNTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.44, ALogP 3.38, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): NNc1nc2c(-c3ccc(F)cc3)nnn2c2ccccc12
InChIKey: YNTQFMNXFJVSLU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.29, ALogP 2.37, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): Cc1ccc(C2CN=NC23CCc2ccccc2C3=O)cc1
InChIKey: JUXIXWFVFXPKRI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.37, ALogP 4.11, HBA 3, HBD 0, PSA 41.79, QED 0.78
Compound (SMILES): Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIKey: SQOWCARFNJILJL-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.34, ALogP 4.39, HBA 5, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: VAMAFXSLFIRNIV-VBKFSLOCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.33, ALogP 4.2, HBA 6, HBD 0, PSA 94.94, QED 0.3
Compound (SMILES): Cc1cccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2ccccc2)c1
InChIKey: SNTJIIZCJXPGLE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.38, ALogP 3.28, HBA 5, HBD 1, PSA 100.63, QED 0.91
Compound (SMILES): C=CCc1c(C)nc2c(C(=O)O)cnn2c1C
InChIKey: XUPKASLYLOXEFB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 231.25, ALogP 1.77, HBA 4, HBD 1, PSA 67.49, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccccc3)cc2)c1C
InChIKey: QXWOAAQNVAYERE-OUKQBFOZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 3.9, HBA 6, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): Cl.O=C(COc1ccc(Br)cc1CNCCc1ccccc1)NCc1ccccc1
InChIKey: KVMBNQNPVDBFIQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.38, ALogP 4.48, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1
InChIKey: SXYXAFBVXMRQKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 507.61, ALogP 4.64, HBA 6, HBD 1, PSA 97.71, QED 0.33
Compound (SMILES): Cc1ccccc1/C(O)=C(\C#N)N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LMKJAGDQBXXKIY-ZWFQPPCLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.42, ALogP 4.33, HBA 7, HBD 1, PSA 95.67, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: HVQXAMAIYKOLMM-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 396.42, ALogP 3.02, HBA 5, HBD 0, PSA 87.9, QED 0.64
Compound (SMILES): O=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: LMTQPMZRCYOJOL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.43, ALogP 3.43, HBA 8, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(CSCc2ccccc2Cl)s1
InChIKey: UMWJJOSSVPJVCA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.92, ALogP 5.27, HBA 5, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): Nc1[nH]nc2c1NN(c1ccc(Cl)cc1Cl)N2
InChIKey: LAPOBIMQKNWHKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.11, ALogP 2.47, HBA 5, HBD 4, PSA 82, QED 0.64
Compound (SMILES): N#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIKey: DBIXCVADFDLNNY-NTMALXAHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.3, ALogP 3.95, HBA 4, HBD 0, PSA 49.82, QED 0.65
Compound (SMILES): S=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: WTZLULPVRGESSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.25, ALogP 4.21, HBA 3, HBD 2, PSA 42.52, QED 0.81
Compound (SMILES): COc1ccccc1N=C(S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: NXHDVPYMPGLCPP-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 410.57, ALogP 4.56, HBA 5, HBD 1, PSA 40.96, QED 0.39
Compound (SMILES): CCN(Cc1ccncc1)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIKey: MVSKZOYDBAQINT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.4, ALogP 2.5, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BJVDQXKJMKHPMP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 385.44, ALogP 3.28, HBA 6, HBD 0, PSA 85.04, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21
InChIKey: JVGLGVWYHYLPKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 1.21, HBA 5, HBD 1, PSA 90.03, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(CCC(=O)O)nc12
InChIKey: QLUXBAOVNJWUPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.74, ALogP 2.94, HBA 5, HBD 1, PSA 91.28, QED 0.8
Compound (SMILES): CSc1nc2nccc(/C=C\c3ccccc3)n2n1
InChIKey: JVJCLXHJJRDDEV-FPLPWBNLSA-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 268.35, ALogP 3.02, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): O=C1C=C(NC2=CC3OC(c4ccccc4)OCC3OC2=O)CCC1
InChIKey: WIDOMGFQDHPMIW-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1070 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 341.36, ALogP 2.14, HBA 6, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIKey: FYIFZTBLJMZNKK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.44, ALogP 2.02, HBA 5, HBD 0, PSA 64.31, QED 0.7
Compound (SMILES): c1cnc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)nc1
InChIKey: VDCLFDVAFKARIK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.37, ALogP 1.39, HBA 8, HBD 0, PSA 75.34, QED 0.55
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(Cl)c1
InChIKey: NRHTZNKUVVSOLR-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 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIKey: OIPWYTXPDHHORU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 2.4, HBA 3, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): CC(=O)c1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: YRDKLCGHJBJQAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 4.31, HBA 3, HBD 0, PSA 31.23, QED 0.5
Compound (SMILES): O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: JOKCCLWCDKUGHY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.46, ALogP 2.94, HBA 6, HBD 0, PSA 82.82, QED 0.58
Compound (SMILES): CCCCC#C/C=C1/Cn2c(nc3ccccc32)S1
InChIKey: YGVDGUFVTSBVLS-LCYFTJDESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.38, ALogP 4.22, HBA 3, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: QGAURVOEYCGHIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.76, ALogP 5.84, HBA 6, HBD 1, PSA 80.91, QED 0.4
Compound (SMILES): O=C1NC(=S)/C(=C/c2c[nH]c3ccccc23)S1
InChIKey: GFTLOWMWDPYUTF-YHYXMXQVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 260.34, ALogP 3.29, HBA 3, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): O=C(c1cnn(C(=O)COc2ccc(Cl)cc2)c1)c1ccccc1O
InChIKey: UAABJNOMUGIGNW-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 356.77, ALogP 3.19, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: DRIDSLFPUCYRSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 4.78, HBA 6, HBD 0, PSA 56.99, QED 0.47
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)cc1C
InChIKey: SIZRLIJUWFFBAU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 2.55, HBA 6, HBD 0, PSA 68.31, QED 0.74