lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: JLDGLMUAUKNJHT-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 361.2, ALogP 2.61, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1
InChIKey: XJLOPESLGPYBCK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.54, ALogP 4.85, HBA 7, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3n[nH]c(N)n3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: BJNPPJUNWZYCPZ-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 418.87, ALogP 0.99, HBA 10, HBD 2, PSA 129.41, QED 0.5
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1)oc1ccccc12
InChIKey: NOWGZIAJHZZTEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.38, ALogP 4.39, HBA 5, HBD 1, PSA 77.77, QED 0.52
Compound (SMILES): Br.O=C(CNc1ccc(F)cc1)c1ccccc1
InChIKey: SLAMKHSBOWRPCL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.25, ALogP 3.12, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIKey: AXTKNDJFNLDOJE-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.39, ALogP 4.84, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCOC(=O)C1Nc2c(OC)cccc2C2OCCCC12
InChIKey: PVCMGXZBXILJJN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 2.52, HBA 5, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MDJRZSNPHZEMJH-MTMZYOSNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.52, ALogP 4.06, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc(OC)c(OC)c4)sc3n2)cc1
InChIKey: OEFWIJZKAIUFBL-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 420.49, ALogP 4.8, HBA 7, HBD 1, PSA 83.67, QED 0.45
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN=C2SCc2cccnc2)c1
InChIKey: UATZXSZKXKKTCJ-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.44, ALogP 2.84, HBA 6, HBD 0, PSA 64.02, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)no1
InChIKey: ITBPUAFIASJSBY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.53, ALogP 4.1, HBA 6, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)N1CCCC1
InChIKey: QEYRUJWUCUZTMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.36, ALogP 2.59, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VORXUAMSLLMUKO-KATWGWPHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 575.66, ALogP 2.12, HBA 8, HBD 2, PSA 121.54, QED 0.38
Compound (SMILES): NC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KLRQSQGOLSKWLZ-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 413.91, ALogP 2.29, HBA 5, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: OQQVLEGVFJZQEE-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 415.49, ALogP 5.51, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)OCCO2
InChIKey: TXXGZEHIAFFWIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.33, ALogP 2.45, HBA 4, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1ccc2c(c1)C(=O)C1(O)CCN(c3ccccc3)C1=N2
InChIKey: LZAXPYOBKSJSEX-UHFFFAOYSA-N
Target: Myosin-2 heavy chain, non muscle (SINGLE PROTEIN), Acanthamoeba castellanii
UniProt: P05659
Assay: Inhibition of dephosphorylated Acanthamoeba non muscle myosin 2 by NADH-coupled spectrophotometric analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 292.34, ALogP 2.86, HBA 4, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1
InChIKey: LWMAWVVEZKVQCT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 3.89, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CSc1nc2nc(-c3ccccc3)cc(O)n2n1
InChIKey: PGWRARNCEONNLD-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 28580 nM (pChEMBL 4.539999961853027)
Descriptors: MW 258.31, ALogP 2.22, HBA 6, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: PYEGXOYTEVCVJJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.46, ALogP 2.88, HBA 6, HBD 1, PSA 92.24, QED 0.77
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)Cn1nnc2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: OLKYWYWLYZZKAF-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 497.53, ALogP 2.91, HBA 9, HBD 1, PSA 140.69, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: OAYQDHVPLZMUFL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 450.52, ALogP 4.5, HBA 7, HBD 2, PSA 102.44, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2c(c1)CCCC2
InChIKey: FJBJZESHHHZUEK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.36, ALogP 2.31, HBA 5, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(O)n2)cc1
InChIKey: CPFNIMCTTUZQGE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: JPNHPZVHJUEYEX-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 336.37, ALogP 2.74, HBA 5, HBD 0, PSA 89.75, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(c1ccccc1)c1ccccc1
InChIKey: SIXPNZLQWOWAPL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.46, ALogP 5.4, HBA 4, HBD 1, PSA 58.41, QED 0.46
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIKey: SDKYZOSOKCWHDQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 41572 nM (pChEMBL 4.380000114440918)
Descriptors: MW 285.34, ALogP 3.51, HBA 4, HBD 0, PSA 48.3, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIKey: CGUYJWPUWLHQNB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.82, ALogP 3.16, HBA 4, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)c2ccc(Cl)cc2)CC1
InChIKey: BGIICOPPZAXIRZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.87, ALogP 3.91, HBA 5, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: TWTZBYAPFRQKMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.36, ALogP 1.83, HBA 7, HBD 0, PSA 87.7, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cn1
InChIKey: RHUPRIJWSHZBNV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.56, ALogP 5.55, HBA 6, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)C3CCCO3)cc2)cc1)C1CCCO1
InChIKey: GFRNOUHEVXFSKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.44, ALogP 3.71, HBA 5, HBD 2, PSA 85.89, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: YTNXBDRGDUEWNI-CAPFRKAQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.45, ALogP 4.29, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): O=C(O)COc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: XRNYYUDRVWPOKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.28, ALogP 2.92, HBA 4, HBD 1, PSA 76.74, QED 0.8
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccccc1
InChIKey: MQXGTZFMBFROJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 1.63, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1
InChIKey: PUDAQALYEILFRD-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 408.5, ALogP 3.69, HBA 6, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): O=C(CC(SCc1ccco1)c1ccc(O)cc1)c1cccs1
InChIKey: RBMBZAVPCMLROE-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 344.46, ALogP 5.29, HBA 5, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CCc1ccc(CNC(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1
InChIKey: NTUUAKQFQKVTNP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.42, ALogP 2.79, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CC(C)Nc1ncnc2c1nnn2Cc1ccccc1
InChIKey: HSJPDSXFVUSNJC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.32, ALogP 2.09, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)NNC(=O)Nc2ccccc2)c1Cl
InChIKey: PKFCKSCAPAKKOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.9, ALogP 3.05, HBA 5, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CCC(=O)N1CC2
InChIKey: PTZHCSZOLMODSW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.31, ALogP 2.12, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): COc1cccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1
InChIKey: DNBOYGRAMHQETG-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 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): O=S(=O)([O-])CCC[n+]1c(/C=C\Nc2ccccc2)oc2ccc(-c3ccccc3)cc21
InChIKey: JNVLGWGAWCKESX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.52, ALogP 4.41, HBA 5, HBD 1, PSA 86.25, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)cc1
InChIKey: RXKDAZIRHPJDFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.32, ALogP 5.23, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1nc[nH]n1
InChIKey: BPLSGQFUENKNBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.33, ALogP 2.57, HBA 4, HBD 2, PSA 74.43, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1
InChIKey: BNFUQHXBLOXZCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.8, ALogP 2.64, HBA 5, HBD 2, PSA 101.34, QED 0.45
Compound (SMILES): CCCCCCc1c(C)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)O)c(C)c2oc1=O
InChIKey: DRRLBGGHLHMLTN-IBGZPJMESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.51, ALogP 3.99, HBA 5, HBD 1, PSA 97.05, QED 0.48
Compound (SMILES): Oc1cc(CN2COc3ccccc32)c(O)cc1CNC1CCCCC1
InChIKey: CPMLUMHOWQPOBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.45, ALogP 3.88, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): COc1ccc(Nc2nnc(C)c(O)n2)c(OC)c1
InChIKey: JQITULKPBZYIKU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 262.27, ALogP 1.65, HBA 7, HBD 2, PSA 89.39, QED 0.87
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2)cc1
InChIKey: XTNYJLMDGBTJQY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.38, ALogP 3.45, HBA 5, HBD 0, PSA 54.79, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCCO)cc1
InChIKey: DFXMXAPLJSKCGM-PFIFDUMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.49, ALogP 3.04, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: GGFPFBNRESJPTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.25, ALogP 2.5, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CCC(C)N=C(S)N1CCN(Cc2ccccc2)CC1
InChIKey: ATHVMPMAUINGHF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 291.46, ALogP 2.89, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIKey: KDEFFDXUFOIUOG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.3, ALogP 2.56, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1
InChIKey: YQQHTPZSAUDDQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.4, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1
InChIKey: OWCUATVFPMJQGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.42, ALogP 3.79, HBA 6, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)c(C)cc1c32
InChIKey: ZWLRPZFBIJHXDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.35, ALogP 4.78, HBA 4, HBD 2, PSA 61.37, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: VZSJOCLGTBRCDQ-UXBLZVDNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.47, ALogP 3.54, HBA 7, HBD 2, PSA 111.96, QED 0.28
Compound (SMILES): CC1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: TWKHQGOPYDSOBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.52, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): c1ccc(CCN2CCN=C2Cc2ccccc2)cc1
InChIKey: BIUCVTHDWQJWSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 264.37, ALogP 3.19, HBA 2, HBD 0, PSA 15.6, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: RETLSFFPMMWMOJ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 4.96, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2ccc(C)cc2Cl)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: MPLGNKPVFKQFMM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 490.97, ALogP 3.61, HBA 7, HBD 3, PSA 132.72, QED 0.48
Compound (SMILES): Cc1ccccc1N=C(S)NCCc1ccccn1
InChIKey: JVGVRAXBIGSPJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.39, ALogP 3.14, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O
InChIKey: XUZUFLNMDFZRIX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.48, ALogP 2.26, HBA 8, HBD 2, PSA 135.94, QED 0.46
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC)c3n2)c1[N+](=O)[O-]
InChIKey: AIUMIBUKVGTSAM-FMIVXFBMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.41, ALogP 4.65, HBA 7, HBD 0, PSA 100.79, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2cccs2)no1
InChIKey: SDVGJCDEGVELKR-SNAWJCMRSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 2.7, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)NN1C(=O)CSC1=S
InChIKey: BEJRBARECMNMAM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.35, ALogP 1.5, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): COc1cccc(N2CCN(C(S)=Nc3cc(C)cc(C)c3)CC2)c1
InChIKey: QKZLPIJCCJKBPE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.51, ALogP 4.05, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccccc3Cl)oc2C)n1
InChIKey: IKYWNLFFDWTXKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.84, ALogP 4.14, HBA 6, HBD 1, PSA 85.09, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3Cl)cs2)n(C)c1=O
InChIKey: IVAWNIXUCBFRKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.88, ALogP 1.85, HBA 9, HBD 1, PSA 103.81, QED 0.53
Compound (SMILES): Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: AKZCUWIRBSFXJU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.33, ALogP 3.13, HBA 4, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C
InChIKey: QBAGMXCAJNOJTQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.47, ALogP 2.93, HBA 7, HBD 1, PSA 78.27, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)Nc1ccccc1Cl)CC(C)O2
InChIKey: CBULJZAMNRUSCT-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.85, ALogP 4.18, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COC(=O)c1ccc(CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)o1
InChIKey: NTQXHQHEFXTASD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.34, ALogP 4.43, HBA 7, HBD 0, PSA 78.36, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c(C)o2)cc1OC
InChIKey: YTSJMYAIZUSBCF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.26, ALogP 2.97, HBA 4, HBD 1, PSA 68.9, QED 0.92
Compound (SMILES): O=C(NNC1=NCCN1Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: SDDXNRBCDSYARF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.36, ALogP 2.81, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1
InChIKey: PYLQFLPNCXPNNY-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.19, ALogP 2.92, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1
InChIKey: PJZBJJKCPXSLDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.52, ALogP 3.9, HBA 8, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)CC1
InChIKey: QUHHQVGVNSURGF-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 379.29, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)c1ccc(CN2CCOCC2)o1
InChIKey: NKUDPEOEJYTRAX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.54, ALogP 3.07, HBA 6, HBD 1, PSA 84.25, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
InChIKey: SWRDNBAIUYKSCU-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 309.76, ALogP 2.07, HBA 7, HBD 3, PSA 92.19, QED 0.72
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1cc(C)n(C)n1
InChIKey: AKYGOEVGMSSOLO-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 319.39, ALogP 1.59, HBA 5, HBD 3, PSA 80.54, QED 0.35
Compound (SMILES): NC(=O)CSc1nnnn1CC(CC(=O)O)c1ccccc1
InChIKey: KVFXMYSTVLIWOY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 321.36, ALogP 0.51, HBA 7, HBD 2, PSA 123.99, QED 0.68
Compound (SMILES): O=C(CCCOc1ccccc1)NCc1ccco1
InChIKey: VMNCGXBVUWYSQV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.3, ALogP 2.76, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: LQCBYQAQSZUBRW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.48, ALogP 3.21, HBA 3, HBD 1, PSA 27.74, QED 0.86
Compound (SMILES): Cc1ccc2cccc(OCCOCCOc3ccccc3Br)c2n1
InChIKey: SDWCFDRCTWGFBG-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 402.29, ALogP 4.78, HBA 4, HBD 0, PSA 40.58, QED 0.51
Compound (SMILES): CCCCOC(=O)Nc1nc(CC(=O)OCC)cs1
InChIKey: RDPOMNCUEIAHHP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.35, ALogP 2.6, HBA 6, HBD 1, PSA 77.52, QED 0.62
Compound (SMILES): CC(Sc1ccc(Cl)cc1)C(=O)NCC1CCCO1
InChIKey: VSNKBMAJQXMTMJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 299.82, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: AKHMVYPHFWCPES-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.71, ALogP 1.92, HBA 7, HBD 1, PSA 99.26, QED 0.49
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: XBGXQSWDCPKDTH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.55, ALogP 3.13, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): CC(C)CC(=O)Nc1ccc2ccccc2c1
InChIKey: XMJLQRVSPVGHAI-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 227.31, ALogP 3.82, HBA 1, HBD 1, PSA 29.1, QED 0.85