lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XPMOOAHIOSGJRD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.36, ALogP 1.3, HBA 7, HBD 1, PSA 132.68, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIKey: GLCDYGQABGVFST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.54, ALogP 3, HBA 7, HBD 0, PSA 84.74, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: KUINGUYXTFMYTM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.48, ALogP 2.67, HBA 8, HBD 1, PSA 115.32, QED 0.59
Compound (SMILES): Clc1ccc(COn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: YBCUDOKBKQHJTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.81, ALogP 4.99, HBA 3, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIKey: GIWBBNTXTJTIQG-FOWTUZBSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.5, ALogP 2.01, HBA 8, HBD 1, PSA 130.63, QED 0.45
Compound (SMILES): Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2cc1Cl
InChIKey: WPEMTRPPZFOWFY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.94, ALogP 4.26, HBA 7, HBD 2, PSA 118.37, QED 0.44
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(NC(C)=O)c4)sc3n2)cc1
InChIKey: JXUPJRUIFWSTAB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.49, ALogP 4.59, HBA 6, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): CC(C)Cn1c(Br)nc2c1c(=O)n(CCC#N)c(=O)n2C
InChIKey: GHZUPRCYXLKCHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.21, ALogP 1.23, HBA 7, HBD 0, PSA 85.61, QED 0.77
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C
InChIKey: KTTGDCQTQWQTSC-IZZDOVSWSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.43, ALogP 2.41, HBA 5, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: FYASEYBMRPOWCR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.88, ALogP 4.57, HBA 5, HBD 0, PSA 56.57, QED 0.45
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: JVEUALCTMDNWAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.48, ALogP 2.4, HBA 9, HBD 0, PSA 92.76, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O
InChIKey: BVBUTVDALUPISO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 1.36, HBA 5, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: JTLSTGJULMSMGB-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.51, ALogP 5.68, HBA 4, HBD 0, PSA 47.25, QED 0.26
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WPAKJFBUDFBUKV-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 386.43, ALogP 3.32, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CCOc1cc(CNCc2cccs2)cc(Br)c1OC.Cl
InChIKey: JOGXJEZWVFABNI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.29, ALogP 4.21, HBA 4, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)nn2c1O
InChIKey: KJAAQUSGNQCBLO-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 328.33, ALogP 1.53, HBA 8, HBD 1, PSA 98.84, QED 0.73
Compound (SMILES): CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1
InChIKey: LXXJBYQKJRJLNP-BVGPSFMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.62, ALogP 3.86, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COc1cc(C2c3c(O)nc(O)nc3Nc3ccc4ccccc4c32)ccc1O
InChIKey: YGMSKOMEBFTKMK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.4, ALogP 3.99, HBA 7, HBD 4, PSA 107.73, QED 0.36
Compound (SMILES): c1ccc(Sc2ncnc3c2oc2ccccc23)cc1
InChIKey: NFFJHORGWVJSDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.34, ALogP 4.53, HBA 4, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): COC(=O)C1=C(NC(=O)COc2ccc3ccccc3c2)CCS1
InChIKey: LBLGCUCMHDFIBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.4, ALogP 2.86, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2
InChIKey: YOLTZIVRJAPVPH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 370.25, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc(Br)cc1
InChIKey: WNNYEHFPCIWBOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.25, ALogP 3.64, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1
InChIKey: NZCDKYVOTDASIH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.43, ALogP 3.7, HBA 4, HBD 0, PSA 48.94, QED 0.31
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: SOHSBORZIZSDBB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.29, ALogP 2.57, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: JWDFFUVSYNKJTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.51, ALogP 3.25, HBA 6, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
InChIKey: YEYSLRQBMXNGCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.15, ALogP 2.01, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1
InChIKey: REFFNUIWWSTIBH-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.52, ALogP 3.82, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3o2)cc1F
InChIKey: ANARPTWYEYUFMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.25, ALogP 4.02, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1
InChIKey: XRCYDXSFQHJZGX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 3.62, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: BOUWNGNDHMQJOU-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 392.96, ALogP 3.27, HBA 5, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): OCCOCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: XEQIIUKONKYJGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 1.24, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): Fc1ccc(N=C(S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIKey: VENVMYXONUZHIS-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 382.75, ALogP 4.57, HBA 3, HBD 3, PSA 49.31, QED 0.24
Compound (SMILES): COC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(F)cc1
InChIKey: QVDPDANEYOQMGY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.5, ALogP 4.01, HBA 6, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N
InChIKey: YELCHODZDWVQND-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.53, ALogP 5.12, HBA 5, HBD 2, PSA 91.22, QED 0.56
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: QEXWIBSUYZXMOH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 433.49, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc[nH]n1
InChIKey: QHEZFVSKYPVNPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.1, ALogP 2.42, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1
InChIKey: DMVMYPJFXWYROQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 3.04, HBA 5, HBD 0, PSA 35.64, QED 0.79
Compound (SMILES): Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1
InChIKey: JOEFLFBYWXCHIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.32, ALogP 4.37, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc3c(cc12)CCC3
InChIKey: DSSZVKQNSQZUPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.82, ALogP 4.25, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: AUKGEVZMXPNOHI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.18, ALogP 4.42, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COc1ccc(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIKey: OSZAJYODVQGSCR-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 405.48, ALogP 3.04, HBA 6, HBD 1, PSA 101.78, QED 0.53
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1CCc1ccccc1
InChIKey: IKSFBJNKHSJYMI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.61, ALogP 3.99, HBA 6, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HQQPWBLJSLTCET-OQKWZONESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc3ccccc13)oc1ccccc12
InChIKey: HNEJUHOFYMZIQN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.49, ALogP 6.78, HBA 3, HBD 2, PSA 46.76, QED 0.2
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1
InChIKey: XNWWKAJPIRNYFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.54, ALogP 2.8, HBA 7, HBD 3, PSA 126.43, QED 0.52
Compound (SMILES): Cc1cccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1
InChIKey: LZDOXAAFZQJGPI-UIOOFZCWSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 474.65, ALogP 3.91, HBA 5, HBD 2, PSA 68.17, QED 0.51
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccc(Cl)cc1
InChIKey: QPXJBBNYPRGNOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.82, ALogP 3.98, HBA 6, HBD 1, PSA 77, QED 0.66
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: JWBZDJHUHBRAOA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.32, ALogP 3.46, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: BUMOHRRBGZQJGJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.35, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2
InChIKey: CUIMFHYVLPETHK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 266.3, ALogP 3.16, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: ZVCDBHMUIAEATN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Clc1ccc(-c2nc3ncccn3c2Cl)cc1
InChIKey: LUDWEWDXBCVPAT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1
InChIKey: IVCIQZKVLKGZAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.37, ALogP 3.41, HBA 4, HBD 1, PSA 45.91, QED 0.86
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIKey: SRPNJTKMVYUSGC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 3.59, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Cl)cc3)nn2c1=O
InChIKey: BJHLEFAVVHWIGG-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 394.91, ALogP 3.47, HBA 8, HBD 0, PSA 77.22, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: AOLKNRLBWWDPIN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7732.69 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.5, ALogP 3.62, HBA 7, HBD 3, PSA 117.2, QED 0.4
Compound (SMILES): CCN1CCc2c(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)cccc2C1=O
InChIKey: OJMDXJHKZQFJOE-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 477.56, ALogP 4.66, HBA 5, HBD 0, PSA 62.21, QED 0.52
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: JXNUDADHABZFCC-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 396.54, ALogP 4.5, HBA 6, HBD 1, PSA 78.67, QED 0.49
Compound (SMILES): CC(NNc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: QCZSQYDIDRYFHI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.31, ALogP 0.93, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(NCC1CC1)c1ccc(Nc2nc3cc(Br)ccc3[nH]2)cc1
InChIKey: DAKQEOWIWKAJMO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.27, ALogP 4.21, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1cccc(OC)c1
InChIKey: RWASAWMTBPTLTO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.54, ALogP 4.28, HBA 9, HBD 1, PSA 104.82, QED 0.29
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: SMWXAGLOILJZBJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 1.94, HBA 5, HBD 1, PSA 65.26, QED 0.79
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl
InChIKey: FAXHQRQOBHCUOL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.21, ALogP 3.14, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc2ccccc12
InChIKey: VJVRYOOYEZERJD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.37, ALogP 2.75, HBA 5, HBD 1, PSA 83.41, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XRKYDMHUKTYRLR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.43, ALogP 4.58, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCc3c(F)cccc3Cl)o2)c1
InChIKey: OFMOFULREKAFDM-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 380.83, ALogP 4.84, HBA 6, HBD 0, PSA 57.38, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIKey: HDNNRQLNHYRTLN-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.44, ALogP 3.26, HBA 6, HBD 1, PSA 82.43, QED 0.77
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIKey: WXWAEKGUDCKITB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.4, ALogP 2.09, HBA 4, HBD 1, PSA 91.75, QED 0.84
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(N)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: WLSZRFHCKKDHKX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.47, ALogP 3.92, HBA 7, HBD 3, PSA 133.62, QED 0.41
Compound (SMILES): Cc1cccc(-n2ncc3c(NC(C)C)ncnc32)c1
InChIKey: WGUYVOQCYFUOHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.34, ALogP 2.94, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N(CC)CC)cc1
InChIKey: JYOKMVSFPCQOIO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.32, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cccs1
InChIKey: WSGOCFLUKRWZNV-XFFZJAGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 2.17, HBA 5, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIKey: DIBJGOCHXJJHIV-KKXDTOCCSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.44, ALogP 5.12, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1
InChIKey: YZQBEHJFOUBTLN-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 348.43, ALogP 4.33, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1C
InChIKey: MHUJEWLSKBMXEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2csnn2)o1
InChIKey: PFXVNPUAHLUCNF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 4.02, HBA 6, HBD 1, PSA 88.33, QED 0.6
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QIWDJKHFOOVEES-HMMYKYKNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.43, ALogP 4.5, HBA 3, HBD 2, PSA 82.27, QED 0.39
Compound (SMILES): CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: KGRLDYGGTKVEPY-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 410.46, ALogP 3.26, HBA 9, HBD 1, PSA 109.33, QED 0.49
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: NJOHNMSCCCGEEY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  48620 nM (pChEMBL 4.313000202178955)
Descriptors: MW 456.45, ALogP 5.08, HBA 7, HBD 1, PSA 106.01, QED 0.31
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1cc(-c2cccc(Cl)c2)no1
InChIKey: CWYDCRJQKAYFQB-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 356.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ARTRGOPQCSIMHO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.41, ALogP 4.3, HBA 5, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1
InChIKey: IRXJFBXXGUEMEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.9, ALogP 5.26, HBA 5, HBD 0, PSA 56.26, QED 0.34
Compound (SMILES): CC(C)c1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1
InChIKey: XIHVZWMGEKTROA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.53, ALogP 3.44, HBA 5, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CC(=O)C(Sc1ccc2nnc(-c3ccncc3)n2n1)C(C)=O
InChIKey: BEOJCPPZTJQEPG-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 327.37, ALogP 1.82, HBA 8, HBD 0, PSA 90.11, QED 0.52
Compound (SMILES): CCn1nc(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1C
InChIKey: PXDYSXUCEVHHKC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 5.13, HBA 6, HBD 1, PSA 99.29, QED 0.45
Compound (SMILES): Nc1cccn2c(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: YKPNFHOHVDXVLE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.14, ALogP 3.89, HBA 3, HBD 1, PSA 43.32, QED 0.73
Compound (SMILES): CCCCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: IYQITTVEGOFIOT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.35, ALogP 2.1, HBA 6, HBD 1, PSA 113.52, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CEWAAGVHFMHCPE-RUDMXATFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4930 nM (pChEMBL 5.307000160217285)
Descriptors: MW 355.37, ALogP 3.1, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl
InChIKey: PJHJOVBRVDVIFB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4025 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.86, ALogP 4.42, HBA 6, HBD 1, PSA 93.92, QED 0.28
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1cc(Cl)cc(Cl)c1
InChIKey: YFHQSOONYZEOJS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC
InChIKey: CCSJMZOMOANSGV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.58, ALogP 4.45, HBA 9, HBD 1, PSA 91.16, QED 0.38