lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1
InChIKey: JQEFTCJFMFNWAJ-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 297.38, ALogP 4.25, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1
InChIKey: VNVXYRPLYQLLIO-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 350.45, ALogP 3.97, HBA 7, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1
InChIKey: YMGPQSAUQSOAQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)N1CCc2ccccc21
InChIKey: HBPHSVFNSYNMKH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 265.36, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1
InChIKey: MFTIGMUEIADPNR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.82, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(Oc2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: ZPGORZVSLKOOOH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.26, ALogP 2.7, HBA 6, HBD 1, PSA 138.6, QED 0.66
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1/C(=N/O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-AEVOQBFJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: LOJWGBNLNKSHOY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.59, ALogP 4.09, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccccc1N1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C.[I-]
InChIKey: GVKHGPUYRQYOGC-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: KUMOMJZUDAOEJK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.38, ALogP 2.51, HBA 5, HBD 2, PSA 84.76, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)NC(=O)NCc3ccco3)nc2c1
InChIKey: YJUPYQLEKSNQFO-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 344.4, ALogP 2.58, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): CCCc1cc2c(n1CCO)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: PBZYYOFUXFEHBL-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 424.54, ALogP 3.34, HBA 5, HBD 1, PSA 71.77, QED 0.72
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: UTVAUYFTMRULHJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WAXJJLGDUQLEAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 2.34, HBA 6, HBD 3, PSA 127.59, QED 0.43
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIKey: HDLQKEKTQTTWGA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): CCOC(=O)C1Sc2nc(O)sc2C(c2ccc(Cl)cc2)C1C(=O)OCC
InChIKey: HFMIUQYLOXFQDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.93, ALogP 3.85, HBA 8, HBD 1, PSA 85.72, QED 0.72
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3cccs3)nc2c1.Cl
InChIKey: TWCQDBPZCCRBGH-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.43, ALogP 4.73, HBA 4, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: QBPTUGPJJOOHAY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 3.28, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIKey: QQUPFNWCXUVTOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.31, ALogP 3.25, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1
InChIKey: HLFGOFXINHLIBE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1
InChIKey: RRYDLCWQHPMJJS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1
InChIKey: QVZKFARLCPMITB-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.93, ALogP 4.87, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)c1
InChIKey: MHFJPGDMYSQGCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 317.44, ALogP 3.45, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): Cc1ccc(C)c(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: PYMYOBKUNQPXCW-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 277.33, ALogP 4.97, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1
InChIKey: IRWOJCAOZNYVRF-MDZDMXLPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 2.92, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1C
InChIKey: KENHJKZIEBPMNF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.53, ALogP 2.44, HBA 5, HBD 1, PSA 80.64, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: FFTCERLLXSWOKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.57, ALogP 3.5, HBA 9, HBD 2, PSA 95.51, QED 0.33
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1
InChIKey: CTGWINJZZRMVHV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.97, ALogP 4.94, HBA 7, HBD 2, PSA 97.48, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1
InChIKey: XKJNCIIGYRXXCE-ATVHPVEESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.37, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCC(C)(C)N=C(S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: DNZUJFYJFARAQY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.56, ALogP 6.16, HBA 3, HBD 2, PSA 37.28, QED 0.33
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: MOXHKAYPCUIFIO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 318.41, ALogP 4.08, HBA 5, HBD 1, PSA 43.6, QED 0.57
Compound (SMILES): Cc1c(Br)c(O)c(Br)c2sc(=O)oc12
InChIKey: UUKUAOFWZRKMLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.99, ALogP 3.39, HBA 4, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccccc3)n2)oc2ccccc12
InChIKey: WNOJMYQYKBXNCP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.35, ALogP 3.92, HBA 6, HBD 2, PSA 89.86, QED 0.6
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1
InChIKey: RSKDNGOGPUOHMI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.35, ALogP 3.69, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIKey: CUAMOYSFHBVWRB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.24, ALogP 3.41, HBA 5, HBD 0, PSA 78.4, QED 0.54
Compound (SMILES): COc1ccccc1-c1nnc(NC(C)=O)s1
InChIKey: OUNURTKDWRFINH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: DXPFGKPJCBOMGO-SXGWCWSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.47, ALogP 2.56, HBA 8, HBD 1, PSA 137.2, QED 0.4
Compound (SMILES): CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1
InChIKey: OKMJJJISENEROA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 308.39, ALogP 3.01, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O
InChIKey: FUZIWPKANNHWFY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.57, ALogP 3.15, HBA 8, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIKey: JASVJCHFNVRDID-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.44, ALogP 3.84, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1
InChIKey: CCVFWLDQHFEFDW-VBKFSLOCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.39, ALogP 4.7, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: MNPQISXNUBUTRX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1457, 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.78, ALogP 3.06, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): O=C(CSc1cccc2cccnc12)NCc1ccco1
InChIKey: MOWMDEYTYWLEGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCCC1
InChIKey: XZNIHWUEFYUQCG-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 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: GRIYVFOFYSFSLN-RIBPFEIKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.43, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(O)nc2cc1C
InChIKey: WAEZNYVVLQVLGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.55, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.41
Compound (SMILES): Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIKey: HCVOMYUMZYAHRX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 572.57, ALogP 4.05, HBA 8, HBD 1, PSA 132.51, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1
InChIKey: YAZDNYWWTMWVFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIKey: QPBPBGAZDUHFBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 530.76, ALogP 5.32, HBA 6, HBD 0, PSA 73.82, QED 0.32
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIKey: KQPIFLSXABRUQY-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.54
Compound (SMILES): C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc1
InChIKey: BUUPDGYQVJBVPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-SNVBAGLBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): CC[C@@]1(O)C(=O)COc2c1cc1n(c2=O)Cc2c-1nc1cccc(C(C)C)c1c2[Si](C)(C)C
InChIKey: QUZNXHMPHDVLAN-SANMLTNESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: GTAZEEQWDBJGNG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.33, ALogP 4.89, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: WDIIFPDCOWEMHA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.53, ALogP 3.24, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): CC(=O)O.c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21
InChIKey: PEYBMXTYDKHNAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.41, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3nc2O)cc1
InChIKey: TZGPFLLRKISVOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cccs1
InChIKey: GASCYZSPDFKMTM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.32, ALogP 3.18, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-VULZFCBJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1
InChIKey: YVQNBLWACFSIFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62
Compound (SMILES): COc1ccc([C@@H](C)c2cc3c(cc2O)OCO3)cc1
InChIKey: QMDPKFZRXHOXTD-SNVBAGLBSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12
InChIKey: WFJBXBKHSXDGIH-OUKQBFOZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.41
Compound (SMILES): c1cncc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ZUOLBTXPELTJQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 3.77, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: PCSKWRHNPYKODH-MDZDMXLPSA-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 301.37, ALogP 3.58, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VDHAPQOXKYQZDW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 313.45, ALogP 2.36, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: MDYSDJUCIHVMDB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cn1
InChIKey: ZMNNUUYGMZMMSG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.39, ALogP 3.61, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: NUHYDDPXXCBNHT-LTGZKZEYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.44, ALogP 5.17, HBA 3, HBD 0, PSA 39.92, QED 0.58
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(F)c1
InChIKey: REABKVXDQCTQIX-VWLOTQADSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 9709 nM (pChEMBL 5.010000228881836)
Descriptors: MW 511.52, ALogP 5.99, HBA 5, HBD 1, PSA 53.93, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1
InChIKey: OGGQNYWGOZRBAW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.89, ALogP 3.85, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: AFNLHDFMTIEZTB-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1
InChIKey: UULJYRGUMUVTHQ-JVHYXRFZSA-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 332.36, ALogP 3.75, HBA 3, HBD 1, PSA 69.97, QED 0.87
Compound (SMILES): Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: VQJOWEVCMNYOEK-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCCCC2)cc1
InChIKey: RVXBQNAIAHECGJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: JJDNRKHILPYOIF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 410.47, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(OC(F)F)cc1.[Br-]
InChIKey: SOASBELXXYVTQX-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.3, ALogP 3.81, HBA 3, HBD 0, PSA 35.11, QED 0.38
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1
InChIKey: YDAUQGZDWACRBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3Cl)ncn2)c(OC)c1
InChIKey: QWZFAFMZDRSDKM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC
InChIKey: YIIRNXFPKCFNHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.46, ALogP 5.26, HBA 5, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1
InChIKey: HOLGMGFRFOWLGQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIKey: FUAQGUDITXGNRU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 277.23, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: ATVFSAAATHUBBJ-FLIBITNWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.25, ALogP 1.85, HBA 6, HBD 1, PSA 122.76, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1
InChIKey: VZIKBMLJKOYUKY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): N=c1sc2ccccc2n1CC[S-].c1ccc2c(c1)sc1[n+]2CCS1
InChIKey: YCVLKYUQQAJNIU-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.62
Compound (SMILES): CCc1ccccc1OC[C@H](O)CN[C@@H]1CCc2ccccc2C1
InChIKey: ZDWNVUUXKGJQMT-WOJBJXKFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.45, ALogP 3.14, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1
InChIKey: VYIBOCHDJVESIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.27, ALogP 2.43, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1
InChIKey: LAQMDWCAUZBPOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 4.02, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCN=C(S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: LBQYZZGDJXMJOT-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.78, ALogP 3.45, HBA 2, HBD 3, PSA 53.07, QED 0.46
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: NQCHMHDBNXMFRY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.83, ALogP 3.87, HBA 4, HBD 1, PSA 53.68, QED 0.86