lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCCCN(C)c2ccccc2)c(C)o1
InChIKey: CNEXUNNSVUUQIT-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 439.58, ALogP 3.85, HBA 5, HBD 1, PSA 81.43, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(NC3=NCCC3)o2)cc1
InChIKey: WUYSOFHLTPJEGK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.25, ALogP 2.34, HBA 5, HBD 1, PSA 63.31, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)n2c(CC#N)nc3ccccc32)cc1OC
InChIKey: JIXQXSHYCUQIOW-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 335.36, ALogP 3, HBA 6, HBD 0, PSA 77.14, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: WYEJYOUVKAGVQR-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 31510 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 3.37, HBA 5, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: QOIZVPXCIKQNNN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 428.43, ALogP 3.52, HBA 10, HBD 2, PSA 149.07, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: MLWVCLZAHOXDIB-ZVTBYLAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.51, ALogP 4.82, HBA 6, HBD 0, PSA 79.95, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1
InChIKey: CMCQXKWIWIGENC-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 327.43, ALogP 1.95, HBA 6, HBD 1, PSA 53.52, QED 0.88
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1
InChIKey: QXIMZXZYLOMTSO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 15718 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.5, ALogP 3.6, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21
InChIKey: VYWVGJDFMVEDFJ-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 424.53, ALogP 4.89, HBA 5, HBD 0, PSA 58.98, QED 0.43
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIKey: KHNUQSDVGRTLRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.88, ALogP 5.56, HBA 3, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: PQGSYPIKDTVBJW-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 362.41, ALogP 3.75, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Brc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: FWQUGMKGRHUQAN-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.27, ALogP 4.93, HBA 3, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: GJTVVFZZFQCZBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 282.3, ALogP 3.86, HBA 4, HBD 1, PSA 68.3, QED 0.57
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: HPFFTBLTHMVPMO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.39, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: FPGTVBYXMAWINI-RMKNXTFCSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.23, ALogP 1.5, HBA 3, HBD 1, PSA 62.55, QED 0.61
Compound (SMILES): Cc1noc2ncnc(Sc3ccccc3Cl)c12
InChIKey: XUOYVMBJAVNINX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.74, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1
InChIKey: BQNNNPNKHRUUJG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 487.33, ALogP 4.43, HBA 7, HBD 0, PSA 78.9, QED 0.47
Compound (SMILES): CCCc1c(C(=O)NNc2cccc(Cl)c2)cnn1-c1ccccc1
InChIKey: IYNFACRUDHKLEW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 41020 nM (pChEMBL 4.389999866485596)
Descriptors: MW 354.84, ALogP 4.24, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1
InChIKey: OMIFDDSDBIAWPJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.47, ALogP 4.67, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1
InChIKey: XXBYDHMMYPBHLF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.56, ALogP 4.28, HBA 5, HBD 2, PSA 68.8, QED 0.41
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: GKJXQRXAJNPUKI-YBEGLDIGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.36, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)NC1=NCCS1
InChIKey: BBEAIGJIRKWZLO-ONEGZZNKSA-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 222.27, ALogP 1.51, HBA 4, HBD 1, PSA 54.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1
InChIKey: QBXNQOWQGUPAEO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.26, ALogP 1.82, HBA 5, HBD 0, PSA 90.17, QED 0.62
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)C1
InChIKey: LCCOYULLCBEDRE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.63, ALogP 1.85, HBA 8, HBD 0, PSA 97.63, QED 0.58
Compound (SMILES): CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1
InChIKey: LOGWGZNWEWFTJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  37900 nM (pChEMBL 4.421000003814697)
Descriptors: MW 333.44, ALogP 3.21, HBA 5, HBD 2, PSA 53.08, QED 0.77
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C
InChIKey: PYUCRCFUMZPGBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.4, ALogP 4.1, HBA 5, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cnc(C)cn1
InChIKey: WUQXACHLPNLRCZ-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 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: OIOXUTHJRATXLB-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 294.38, ALogP 4.44, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIKey: DFJJTJLJURCETR-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 395.42, ALogP 3.14, HBA 7, HBD 1, PSA 110.37, QED 0.37
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(C)nc2C)cs1
InChIKey: MHGXEGCQMMJVMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.47, ALogP 5.03, HBA 6, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIKey: LUGXUOXPRRBCSE-YRNVUSSQSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.39, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)c(OC)c1
InChIKey: JIVCISAVUBTQRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCCN1CCCC1=O
InChIKey: CYMBSIAOCBGUTO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.45, ALogP 2.82, HBA 2, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1
InChIKey: QFHLGMCLJJCFEE-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 452.9, ALogP 3.11, HBA 8, HBD 0, PSA 93.43, QED 0.44
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1ccncc1
InChIKey: WHXAOFQPOPEIKU-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 252.34, ALogP 1.4, HBA 3, HBD 3, PSA 66.38, QED 0.31
Compound (SMILES): CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)cc1
InChIKey: BDVPYJOWQBJKEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 533.65, ALogP 4.55, HBA 7, HBD 3, PSA 122.31, QED 0.3
Compound (SMILES): COc1ccc(NC(S)=NCCc2c(C)[nH]c3ccc(OC)cc23)cc1
InChIKey: CEEJOMZTPAXHQY-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 369.49, ALogP 4.43, HBA 3, HBD 3, PSA 58.64, QED 0.34
Compound (SMILES): CCOC(=O)c1sc2nc(Cc3ccc(Cl)cc3)nc(S)c2c1C
InChIKey: RCWOVCVMWKZPJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.91, ALogP 4.71, HBA 6, HBD 1, PSA 52.08, QED 0.41
Compound (SMILES): CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: CXWJBYBYQKLQSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.43, ALogP 4.74, HBA 5, HBD 0, PSA 91.19, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3ccccc23)cc1
InChIKey: OHTOZIGJSMXGDB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1
InChIKey: OHYRLFAOBJZEMC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.58, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): CCC(CC)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: IPVCPNKDNPVCAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 3.68, HBA 4, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1F
InChIKey: MGECBUZOEOANKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.38, ALogP 5.6, HBA 3, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Br)cc1
InChIKey: UWCKIRXKWIAGIF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.26, ALogP 2.38, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: KZFUMWVJJNDGAU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.42, ALogP 4.19, HBA 5, HBD 0, PSA 51.27, QED 0.52
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: DGOYWYHGDGGHMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2C)n1
InChIKey: QKPJQTWDLVXDIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.38, ALogP 2.66, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1
InChIKey: FFZREBQTNYRWNS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.95, ALogP 5.82, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc3oc(C)c(C)c3cc12
InChIKey: TWBJABNYMVLCFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 4.32, HBA 4, HBD 0, PSA 52.58, QED 0.39
Compound (SMILES): CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: KQERGFGNNIWLDR-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 265.36, ALogP 3.79, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccccc1
InChIKey: RFANSMWSCWEDBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.47, ALogP 4.69, HBA 6, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C
InChIKey: XQRZKJKZAUAJHD-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 326.81, ALogP 3.16, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Nc1nn2c(O)c3c(nc2c1N=Nc1ccccc1)CCCC3
InChIKey: PARAOCMJPYLXNH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.35, ALogP 3.31, HBA 7, HBD 2, PSA 101.16, QED 0.71
Compound (SMILES): Cl.Nc1ccc2[nH]c(Cc3ccccc3)nc2c1
InChIKey: YBGHMWLZOCFLQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.28, ALogP 2.74, HBA 2, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): N=C(NOC(=O)c1cccc(Cl)c1)c1ccccn1
InChIKey: LZVDHDHLNVWARW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3
InChIKey: LWBYNHFNVQXTIB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.42, ALogP 3.45, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CN(CCCNC(=O)c1cc2c(O)nc3ccccc3c2n1C)Cc1ccccc1
InChIKey: CQWSRWUYJKNYQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.5, ALogP 3.68, HBA 5, HBD 2, PSA 70.39, QED 0.46
Compound (SMILES): COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIKey: QGJVCAREGYTPTN-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 347.44, ALogP 1.93, HBA 6, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F
InChIKey: YPHKJTHYLVJHBK-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 495.31, ALogP 4.35, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CN1C(=O)SC(Nc2ccc(F)cc2)C1=O
InChIKey: RBQYQECJIWYHGM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.26, ALogP 1.89, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NCCOC)nc(C)nc21
InChIKey: CGIUHLNAKRVEFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.59, ALogP 4.54, HBA 7, HBD 1, PSA 68.1, QED 0.43
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccc(C)cc1
InChIKey: RCYQOVZSENVUQP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.42, ALogP 4.29, HBA 4, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1
InChIKey: MYKKQUWOSVUDEY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 387.48, ALogP 5.04, HBA 5, HBD 1, PSA 48.31, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: SZTBOAXZSUXNTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.86, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCOc1ccc2c(c1)cc(CN(C(=O)CC)C1CCCCC1)c1nnnn12
InChIKey: LKXMTGHWKKUGKA-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 381.48, ALogP 3.75, HBA 6, HBD 0, PSA 72.62, QED 0.65
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1
InChIKey: WVEUFKIBWKQDAC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 279.34, ALogP 2.7, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: NVNUSCJXNKOLAV-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 363.44, ALogP 4.28, HBA 6, HBD 0, PSA 60.92, QED 0.4
Compound (SMILES): COC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: CGDVVNIFILFBTI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.31, ALogP 2.35, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): COc1ccc(Cn2nnnc2C(C(C)C)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: NZHOHWSINPTXPQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.56, ALogP 3.26, HBA 8, HBD 0, PSA 68.54, QED 0.54
Compound (SMILES): O=C(COc1ccccc1O)Nc1ccccc1Cl
InChIKey: UXHPAFIXYBVZEL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.71, ALogP 3.06, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12
InChIKey: HNYXBAGQVNJBTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.47, ALogP 4.53, HBA 6, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12
InChIKey: LDACRTGBIXQUOU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.45, ALogP 4.4, HBA 6, HBD 1, PSA 80.77, QED 0.48
Compound (SMILES): CCCc1cc2c(n1Cc1ccc(OC)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: BGGXIFVLGQITFM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 500.64, ALogP 5.4, HBA 5, HBD 0, PSA 60.77, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: IVIXLRHUBJEOCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.4, ALogP 3.03, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): COc1cccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c1
InChIKey: NXZFDXOORDLROU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.82, ALogP 2.52, HBA 5, HBD 2, PSA 68.18, QED 0.84
Compound (SMILES): COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: ZMIRPKQRKYFMDH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 436.47, ALogP 4.16, HBA 7, HBD 1, PSA 110.59, QED 0.35
Compound (SMILES): CCCc1cnc(NCCNCC(O)COc2ccc(Cl)c(Cl)c2)nc1
InChIKey: KYRVIANWYTYSDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.32, ALogP 3.18, HBA 6, HBD 3, PSA 79.3, QED 0.5
Compound (SMILES): CCN(CC)C(S)=Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: OSZZHOCQEJIFDM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.4, ALogP 2.52, HBA 5, HBD 1, PSA 68.2, QED 0.39
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: SBWTZVRCUMHJBO-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 470.58, ALogP 5.47, HBA 7, HBD 0, PSA 85.7, QED 0.34
Compound (SMILES): CCCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21
InChIKey: URSILZJIVKMCME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.43, ALogP 3.73, HBA 5, HBD 1, PSA 74.32, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: KYZZPAIOLUDIEZ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.63, ALogP 3.03, HBA 7, HBD 3, PSA 142.72, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1Cl
InChIKey: MBMCWDNXHQYXFF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.78, ALogP 3.75, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1.Cl
InChIKey: XLOHMCULAWTIJH-LMOVPXPDSA-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 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CCCCCCC(C)N=C(S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIKey: WYWHJMYLFXZABE-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 385.6, ALogP 4.3, HBA 3, HBD 2, PSA 61.77, QED 0.29
Compound (SMILES): COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12
InChIKey: BUKQZJZSLPYEOY-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 295.34, ALogP 3.49, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1
InChIKey: KYHTWKCDLVOIBX-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 298.77, ALogP 4.39, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCNc1nc(Oc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1
InChIKey: GUHCWPAQANNICY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6585 nM (pChEMBL 5.179999828338623)
Descriptors: MW 352.14, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12
InChIKey: FLEXCYTURSFUNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 4.01, HBA 4, HBD 0, PSA 40.83, QED 0.71
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GMGQGZYFQSCZCW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 40221 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.23, ALogP 2.85, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: ABAWOOLKLLGUCV-VMPITWQZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2
InChIKey: BGEITUDXWLKHIX-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 497.64, ALogP 4.24, HBA 7, HBD 1, PSA 85.58, QED 0.22