lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCOc1ccccc1F)N1CCN(c2ccccc2O)CC1
InChIKey: HOTPEZQVIXXDAK-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 = 2796.9 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.39, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): O=C(CSCc1c(F)cccc1Cl)NCc1ccco1
InChIKey: ACDVBIBBELPFSS-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 313.78, ALogP 3.62, HBA 3, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1
InChIKey: UZJIHJVFOHDZRP-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 = 27354 nM (pChEMBL 4.559999942779541)
Descriptors: MW 585.59, ALogP 7.12, HBA 7, HBD 2, PSA 108.19, QED 0.18
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(OC)cc1
InChIKey: GNKFOBBYKBZUOF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 3.25, HBA 7, HBD 1, PSA 69.56, QED 0.66
Compound (SMILES): NC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1
InChIKey: OJDLGWWHIBHRHC-AATRIKPKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 224.65, ALogP 1.32, HBA 2, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21
InChIKey: QXEJJGOSPUEZIG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 335.32, ALogP 1.38, HBA 6, HBD 1, PSA 100.23, QED 0.61
Compound (SMILES): CCOCC(O)CSCc1ccc(Cl)cc1
InChIKey: VALGTFOEPPCMGO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 260.79, ALogP 2.97, HBA 3, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): O=C(O)COc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: USJPWHBKTPJQLT-FPYGCLRLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.36, ALogP 3.84, HBA 6, HBD 1, PSA 102.56, QED 0.53
Compound (SMILES): CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: NFRZQEMCFZOKHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.39, ALogP 4.35, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)N1CCc2ccccc21
InChIKey: HZDUGBHIIHKUQT-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 293.37, ALogP 3.14, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1
InChIKey: QNOVQEIYBOMXOL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 388.9, ALogP 5.63, HBA 6, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): C=CC(C)(C)c1nc[nH]c1/C=C1\NC(=O)C(C(C)C)NC1=O
InChIKey: RSGRSUVVCYUKLM-XFFZJAGNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.38, ALogP 1.48, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): Cc1cc(C)c2nc(Cl)c(CN(Cc3ccco3)C(=O)Nc3ccccc3C)cc2c1
InChIKey: IHJODQRYDASRJH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.94, ALogP 6.64, HBA 3, HBD 1, PSA 58.37, QED 0.36
Compound (SMILES): N#CCc1nn2c3c(cnc2c1C#N)C(=O)CCC3
InChIKey: ANTULYFDTAJUBO-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 251.25, ALogP 1.19, HBA 6, HBD 0, PSA 94.84, QED 0.76
Compound (SMILES): C=C(Cl)COc1ccc2c(CCC)cc(=O)oc2c1
InChIKey: CQCJLXAMNSPNPW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.74, ALogP 3.88, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): Fc1cccc(Cl)c1CSc1ccc(-c2ccco2)nn1
InChIKey: HPRLWHJYVIKHNZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.78, ALogP 4.82, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccccc1N1CCCCC1
InChIKey: YWZXFSMTYOQYKB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.43, ALogP 1.93, HBA 7, HBD 1, PSA 75.94, QED 0.84
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1
InChIKey: ZNAHIHCSHWVPKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.56, ALogP 3.51, HBA 7, HBD 0, PSA 72.5, QED 0.6
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: VQDBGJLACRHULV-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.37, ALogP 4.05, HBA 4, HBD 1, PSA 69.27, QED 0.85
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2
InChIKey: CLSOZRUCCMAFPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.98, ALogP 5.33, HBA 4, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): O=C(Nc1cc(F)ccc1F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: WQNXDPSFRDRMAE-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 402.83, ALogP 4.52, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCn1c(-c2ccc(-c3ccccc3)cc2)cnc1S
InChIKey: PAWXWQHRIMTPIV-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 280.4, ALogP 4.53, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): CCCCN=C(S)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: KEWFWUUDPLXSDD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.51, ALogP 3.5, HBA 4, HBD 1, PSA 31.73, QED 0.4
Compound (SMILES): O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: OSNXIJVJQKCUNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.89, ALogP 3.18, HBA 5, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)cc1OC
InChIKey: ORMTXWIDAGSRLG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 4.06, HBA 6, HBD 0, PSA 65.8, QED 0.74
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2nccs2)CC1
InChIKey: DQDNCLFYVFOAAH-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.34, ALogP 0.28, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): COC(=O)/C=C/c1ccsc1NC(C)=O
InChIKey: IEBRXXHDGKZKBO-ONEGZZNKSA-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 225.27, ALogP 1.89, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CC1CCc2nn(CC(=O)NC3CCCC(C)C3C)cc2C1
InChIKey: ATMGIUWACRWJMB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.45, ALogP 2.95, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12
InChIKey: ABHQJHWKWJKOMZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.46, ALogP 3.72, HBA 6, HBD 1, PSA 83.22, QED 0.57
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1
InChIKey: OBONBYSHMIXXJH-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 425.91, ALogP 2.59, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): COC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12
InChIKey: LJZQMJBLQNLKKK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.14, ALogP 3.4, HBA 4, HBD 0, PSA 48.42, QED 0.82
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(Br)c1)c1cc2ccccc2o1
InChIKey: GHYOIHWSEMCEGP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.37, ALogP 4.11, HBA 6, HBD 1, PSA 83.22, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1
InChIKey: HYASNMPUEIKJSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1
InChIKey: LTMPEQLOFRHUNK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.57, ALogP 3.41, HBA 9, HBD 0, PSA 80.91, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
InChIKey: IOPXJXXRMQVDNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 443.45, ALogP 3.56, HBA 6, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)CC1
InChIKey: SLUANMNWRBTJSU-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 331.4, ALogP 1.92, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1
InChIKey: SBJAAFMZXQXSCV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.45, ALogP 2.86, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PQZVZMMCNVMPSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 1.8, HBA 10, HBD 0, PSA 100.74, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: SKXNKAJWSIZOEZ-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 363.8, ALogP 2.14, HBA 5, HBD 2, PSA 83.81, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc3ncsc3c2)o1
InChIKey: HQUYCZGIBDWEDS-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 352.38, ALogP 3.61, HBA 7, HBD 1, PSA 90.14, QED 0.6
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](c2ccccc2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: ZXKBQCCQOALWOU-ZWOKBUDYSA-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 343.42, ALogP 2.19, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)CC1CCCO1
InChIKey: LTAQJCFSTFWMEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.58, ALogP 3.32, HBA 9, HBD 1, PSA 98.42, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)Nc2ccccc2N=C1C
InChIKey: GEXKXWIHCSGQOV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 518.6, ALogP 3.89, HBA 7, HBD 3, PSA 125.96, QED 0.39
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2c(F)cccc2F)on1
InChIKey: ZMPXLLQRAXTJRL-SFHVURJKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.38, ALogP 3.05, HBA 6, HBD 1, PSA 90.66, QED 0.57
Compound (SMILES): Cc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1
InChIKey: PHKCFJJKKFIYQZ-QPJJXVBHSA-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 338.39, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Cl-]
InChIKey: SNAYKGPUHVQHKV-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9474 nM (pChEMBL 5.019999980926514)
Descriptors: MW 472.42, ALogP 5.74, HBA 5, HBD 1, PSA 42.84, QED 0.29
Compound (SMILES): Cc1cc(C)n(C(C[N+](=O)[O-])c2ccc(Cl)cc2)n1
InChIKey: ZEJWZGJVLLMJLE-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 279.73, ALogP 3.02, HBA 4, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1
InChIKey: FRLUMTXAPOSCMC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.59, ALogP 4.73, HBA 3, HBD 3, PSA 87.3, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC2COC(C)(C)O2)C(=O)CCC1
InChIKey: NKNDIVVMNHNKRM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 313.4, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.85
Compound (SMILES): COc1cc(-c2nnc(CSc3nnc4nc(C)cc(C)n34)o2)cc(OC)c1OC
InChIKey: UGFBWXZCHPJGCS-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 428.47, ALogP 3.11, HBA 11, HBD 0, PSA 109.69, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)cc1OC
InChIKey: UUXOMHWPPRGDHN-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 347.37, ALogP 3.59, HBA 6, HBD 2, PSA 101.39, QED 0.75
Compound (SMILES): CC1CCN(C(=O)CCc2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1
InChIKey: SOHVRRUFJUZUDM-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 413.43, ALogP 4.49, HBA 6, HBD 0, PSA 115.82, QED 0.49
Compound (SMILES): CCOC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1
InChIKey: GHESMMOAEVRGJN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.65, ALogP 2.9, HBA 4, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): COCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12
InChIKey: AVHHNVCZCZRLPX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.38, ALogP 2.5, HBA 8, HBD 0, PSA 83.04, QED 0.57
Compound (SMILES): COc1cc(CNC2CCC(C)C2)cc(OC)c1
InChIKey: IUTHOWKMPJVEGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.35, ALogP 2.98, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Nc1c(-c2ccc3c(c2)OCCO3)oc2ccccc2c1=O
InChIKey: ZSBBUQBGGQYDKM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.29, ALogP 2.81, HBA 5, HBD 1, PSA 74.69, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N=Nc2c(O)nc(O)c(C#N)c2C)cc1
InChIKey: XMOJZGMPQJBDAO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.31, ALogP 3.27, HBA 8, HBD 2, PSA 128.16, QED 0.66
Compound (SMILES): COc1ccc(/C=C2/SC(=S)NC2=O)cc1OCc1ccccc1
InChIKey: OBOGKHGUGFMYAS-MHWRWJLKSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NCC(=O)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: PCKDFMGSXYFRRW-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.63, ALogP 3.08, HBA 7, HBD 1, PSA 66.51, QED 0.56
Compound (SMILES): CCOc1c(Br)cc(CNc2ccc3c(c2)OCCO3)cc1OC
InChIKey: BQFZEMZEPDSJKL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.27, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1
InChIKey: ZCHSTDVIRRYJIR-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 440.53, ALogP 5.29, HBA 8, HBD 0, PSA 82.52, QED 0.33
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCCN1CCOCC1
InChIKey: RCBAZEOVNQMEAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 1.82, HBA 7, HBD 0, PSA 52.41, QED 0.72
Compound (SMILES): c1ccc2c(NCCCN3CCOCC3)c3ccccc3nc2c1
InChIKey: FCCDGCQYPHQHNP-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 321.42, ALogP 3.52, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CCNC(=O)Nn1c(C)nnc1C
InChIKey: IXDNJYUQEOXDQJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 183.22, ALogP 0.17, HBA 4, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: LLEHFHGKRSCUKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.61, ALogP 3.94, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): COC(=O)c1cc2c(cc1Cl)SC(NCCCN1CCOCC1)=NS2(=O)=O
InChIKey: IYVTYCILCRYFGX-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 433.94, ALogP 1.59, HBA 8, HBD 1, PSA 97.3, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccn2)c1
InChIKey: FOOXBGHGPHKFKO-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 381.46, ALogP 3.75, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: AOMSTTBOSXOZEI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.52, ALogP 5.91, HBA 5, HBD 1, PSA 72.03, QED 0.64
Compound (SMILES): CCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1
InChIKey: GNVUBJWVPNGMKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.38, ALogP 3.56, HBA 6, HBD 1, PSA 73.34, QED 0.83
Compound (SMILES): Cl.Nc1cccc2[nH]c(C(F)(F)F)nc12
InChIKey: SYEWRWAASKABQP-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 201.15, ALogP 2.16, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): O=P1(Nc2cccnc2)COc2ccccc2OC1
InChIKey: OYHIMEKCPNTFLJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.23, ALogP 3.16, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(F)c5)CC4)nnc(C)c3c2C)cc1
InChIKey: DNYAPXJBFWTXMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.57, ALogP 4.41, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccs2)cc1C
InChIKey: JLBDMZOOUXVQRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.39, ALogP 3.55, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Nc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12.O=S(=O)([O-])c1ccccc1
InChIKey: VFJOZFNXKLCZBH-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.37, ALogP 3.89, HBA 2, HBD 1, PSA 30.12, QED 0.53
Compound (SMILES): COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc1
InChIKey: TUPASQKQKKXVLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.52, ALogP 4.73, HBA 3, HBD 2, PSA 33.62, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1OC
InChIKey: WYVVTERDMSPFBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 3.08, HBA 5, HBD 3, PSA 96.47, QED 0.58
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NN1CCOCC1
InChIKey: XUESCXAZEMEGCX-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 271.77, ALogP 1.87, HBA 3, HBD 2, PSA 36.53, QED 0.8
Compound (SMILES): CCCN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: KQSFUAGQTYFWHU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 127399.9 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 338.48, ALogP 3.89, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
InChIKey: FXEKJHUHKXCQIA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.52, ALogP 2.81, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PMYKNBWAXVYERX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.38, ALogP 3.81, HBA 5, HBD 0, PSA 68.38, QED 0.49
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)S(=O)(=O)c2ccccc2)cc1
InChIKey: XTHKOGNNXWQCKC-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 404.49, ALogP 4.64, HBA 4, HBD 1, PSA 70.5, QED 0.53
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CCOC
InChIKey: KZVACJHVCYSSFA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.35, ALogP 4.02, HBA 7, HBD 1, PSA 95.05, QED 0.41
Compound (SMILES): COC(=O)c1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1
InChIKey: WMHWAZKFZDUMSP-XYOKQWHBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 4.12, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O
InChIKey: LDSHEZCKEYDRSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.35, ALogP 3.27, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCCCCC1
InChIKey: VZCJZNCEQWICHS-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 328.8, ALogP 4.65, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1
InChIKey: VYIKIHJMDHJENV-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 440.54, ALogP 3.97, HBA 5, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl
InChIKey: VUAKKOJYUBLTDB-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 263.72, ALogP 3.57, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1sc(N)nc1C
InChIKey: CUWYOWPQRPASGN-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 458.57, ALogP 3.39, HBA 10, HBD 2, PSA 125.02, QED 0.28
Compound (SMILES): CCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIKey: INPNMBZFXUQZPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.36, ALogP 3.52, HBA 6, HBD 1, PSA 72.54, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)c1
InChIKey: FXZDIQPXWMLQOU-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.44, ALogP 3.39, HBA 6, HBD 2, PSA 88, QED 0.55
Compound (SMILES): CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OC)cc23)cc1
InChIKey: JPIKUHSRNJGLEK-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 339.39, ALogP 3.84, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): Brc1cccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)c1
InChIKey: XALBMQVNOHJKGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.35, ALogP 3.56, HBA 7, HBD 0, PSA 51.89, QED 0.63