lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(C(=S)N3CCN(C(C)=O)CC3)o2)cc1
InChIKey: PUMZLQPHCLFCCV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.44, ALogP 2.79, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
InChIKey: MOMUBXZLXXYZRJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.61, ALogP 4.89, HBA 8, HBD 1, PSA 70.04, QED 0.37
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1
InChIKey: UORJLHZRDSWHPM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 303.79, ALogP 4.87, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1
InChIKey: MASGTMDSYIXUQB-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 343.41, ALogP 2.16, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1
InChIKey: KTKFBJWQVDOLMK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 73371 nM (pChEMBL 4.130000114440918)
Descriptors: MW 244.3, ALogP 3.07, HBA 5, HBD 1, PSA 69.53, QED 0.82
Compound (SMILES): Cc1cc(Cl)n2c(nc3ccccc32)c1C#N
InChIKey: AKFXQYMORAUSBD-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 241.68, ALogP 3.32, HBA 3, HBD 0, PSA 41.09, QED 0.57
Compound (SMILES): COC(=O)c1c[nH]nc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DDCFFLWLRNIQJS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 26851 nM (pChEMBL 4.570000171661377)
Descriptors: MW 345.21, ALogP 3.53, HBA 4, HBD 3, PSA 79.37, QED 0.34
Compound (SMILES): O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: HKFPTRKINQBLJC-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 403.49, ALogP 6.25, HBA 6, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: GPGWGTNBTXZUPV-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 321.8, ALogP 3.7, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: CAHGAIITDRJNTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cc1
InChIKey: PEOVDQIFWZWPCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 4.08, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): Oc1cc(N=Nc2ccc(Cl)cc2)nc(O)n1
InChIKey: VTVWKVYGAZNCRN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.65, ALogP 2.96, HBA 6, HBD 2, PSA 90.96, QED 0.8
Compound (SMILES): Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1
InChIKey: HAPVMTUGLDBQDX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.15, HBA 5, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-]
InChIKey: TXBQYUBGQCWFSY-FLIBITNWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
InChIKey: XYZXEEIUKQGUHB-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 489.62, ALogP 3.24, HBA 6, HBD 1, PSA 107.35, QED 0.45
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XAFUDWOTERGSKN-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 279.39, ALogP 3.04, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIKey: WMGZVGMUNKHUAP-ICSBZGNSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.39, ALogP 4.26, HBA 2, HBD 0, PSA 26.25, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1cccs1
InChIKey: GZVBMZVUQHYVFH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.44, ALogP 3.82, HBA 7, HBD 1, PSA 99.38, QED 0.72
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIKey: PZGOPBIQVXKEIF-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 52857 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.37, ALogP 1.44, HBA 6, HBD 1, PSA 113.52, QED 0.84
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1
InChIKey: IQNGNJMQIALRMC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 58338 nM (pChEMBL 4.230000019073486)
Descriptors: MW 539.71, ALogP 4.12, HBA 10, HBD 2, PSA 119.03, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/C=C2\SCCN2C)N(C)C1=S
InChIKey: FVFBOOXTOBVBGN-XEQVNJCQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.39, ALogP 1.08, HBA 4, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2
InChIKey: BDYBTLRXRLGKFQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.33, ALogP 4.57, HBA 4, HBD 1, PSA 60.7, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1
InChIKey: FBCSWQRNKAYAGY-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 354.39, ALogP 4.11, HBA 8, HBD 1, PSA 82.3, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: QYWTZJSMNORGMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.42, ALogP 4.38, HBA 8, HBD 0, PSA 91.25, QED 0.34
Compound (SMILES): CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSC1=NCCS1
InChIKey: YLZFDDXCXXQVTH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.66, ALogP 5.62, HBA 7, HBD 0, PSA 32.67, QED 0.46
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(F)c1
InChIKey: DHRHFDZEHNDWHW-KAMYIIQDSA-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 361.4, ALogP 5.51, HBA 4, HBD 1, PSA 65.61, QED 0.49
Compound (SMILES): Cc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: CBQDXHFRISTFID-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 408.55, ALogP 5.61, HBA 7, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: UCNNLUFXUJQOTI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.17, ALogP 4.06, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)C(C(C)=O)=C(C)N1
InChIKey: WNEBHVHSWFDSFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 3.41, HBA 6, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: GPGQWVVPGUBEHR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 590.47, ALogP 4.11, HBA 9, HBD 0, PSA 108.44, QED 0.21
Compound (SMILES): Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: VGYHECUZUJAEFW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): O=C1CN(CC(=O)N2CCOCC2)c2ccccc2O1
InChIKey: MSKDIFMXNBOFGA-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.29, ALogP 0.27, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: CGQOKKARJMHAJG-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 338.36, ALogP 4.4, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccs2)Sc2ccccc21
InChIKey: QXTHPKYWGFIJDZ-WQLSENKSSA-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 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 244.34, ALogP 4.08, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: LKDPZIJXVRJBQC-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 318.21, ALogP 3.82, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: QMFWYWDZCAZGFT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: XCMCBLPMYHRNHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.44, ALogP 4.68, HBA 5, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: NJAGZCIORLVKAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 2.29, HBA 7, HBD 1, PSA 66.51, QED 0.64
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3CCCOC(C)C)c(=O)n2c1
InChIKey: MNSPARNEGJLODA-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 453.54, ALogP 2.16, HBA 8, HBD 2, PSA 110.71, QED 0.4
Compound (SMILES): CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-NTUHNPAUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding affinity to CLK3 (unknown origin)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: VMXDNNPWSUQREK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.34, ALogP 2.63, HBA 5, HBD 1, PSA 81.53, QED 0.68
Compound (SMILES): O=C1CCC2S/C(=C/Nc3ccc(C(F)(F)F)cc3)C(=O)N12
InChIKey: VRONHBPHCJBRMR-JXMROGBWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.32, ALogP 3.18, HBA 4, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: NZADGJKUXBUGCH-OUKQBFOZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.34, ALogP 3.56, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: BNHSSNPUYSNWFJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.41, ALogP 4.38, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: GJKULARCJCZGPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.54, ALogP 3.82, HBA 7, HBD 2, PSA 95.06, QED 0.42
Compound (SMILES): COc1cc(OC)c2c(c1O)OC(c1ccccc1)CC2=O
InChIKey: TVWVHFSJQNXIRZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12
InChIKey: YFGDSAVPKKKVDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.23, ALogP 1.82, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTGSXOOXZPPXTP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.4, ALogP 1.93, HBA 9, HBD 1, PSA 84.38, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1
InChIKey: OWWVGOHSYAOXOB-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 443.51, ALogP 2.75, HBA 8, HBD 2, PSA 134.39, QED 0.63
Compound (SMILES): CC(=C/C(=O)[O-])/C=C/c1ccco1.[Na+]
InChIKey: ZRNJGLHRYBLTNI-RSYKRASPSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 178.19, ALogP 2.32, HBA 2, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(Br)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: RNULTJAJPNAXDW-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15247 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.46, ALogP 5.9, HBA 3, HBD 0, PSA 35.11, QED 0.33
Compound (SMILES): S=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1
InChIKey: AHPKREHUENESSS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.8, ALogP 3.61, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): Cc1cc(Sc2nc(N)ncc2[N+](=O)[O-])ncn1
InChIKey: VMCXDBQZWRLZCG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC=C(c2ccccc2)CC1
InChIKey: QWCOZHJJPXMKTQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.6, ALogP 3.41, HBA 6, HBD 0, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1
InChIKey: MVDHNWMWXDFMQI-FOWTUZBSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.5, ALogP 3.91, HBA 6, HBD 1, PSA 71.78, QED 0.56
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: TUQIXKOXPUYACG-UYRXBGFRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.41, ALogP 3.55, HBA 3, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): S=c1sc2c(Cl)ncnc2n1-c1ccccc1
InChIKey: FQYRZHWDMVRYHF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.78, ALogP 3.86, HBA 5, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccco1)CCC3
InChIKey: QCZYEDSQWTTXCA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.4, ALogP 3.25, HBA 5, HBD 1, PSA 50.93, QED 0.74
Compound (SMILES): CCC(C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: TWNDPCOHSMIJHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 4.23, HBA 7, HBD 1, PSA 83.03, QED 0.52
Compound (SMILES): c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1
InChIKey: VXLSYPVPTOYMJS-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 332.39, ALogP 4.54, HBA 5, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1
InChIKey: CLTVTZHIRSCAIS-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.45, ALogP 3.66, HBA 7, HBD 2, PSA 88.24, QED 0.39
Compound (SMILES): CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)CC1
InChIKey: BWHHEFUSEHUSBS-WQRHYEAKSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  4794 nM (pChEMBL 5.318999767303467)
Descriptors: MW 339.39, ALogP 3.83, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(O)c2)cc1O
InChIKey: RCYNJDVUURMJOZ-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 230.27, ALogP 1.85, HBA 4, HBD 4, PSA 92.5, QED 0.47
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N
InChIKey: LZCIPFUNINREFX-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 330.4, ALogP 3.37, HBA 6, HBD 1, PSA 70.94, QED 0.57
Compound (SMILES): COc1cccc(N=Nc2ccc3cccnc3c2O)c1
InChIKey: YEAKWKSISFROGX-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 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1
InChIKey: IZGXVBKISZCSSQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.49, ALogP 3.44, HBA 5, HBD 1, PSA 81.91, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(C(=S)N3CCN(C(C)=O)CC3)o2)cc1
InChIKey: PUMZLQPHCLFCCV-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 344.44, ALogP 2.79, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
InChIKey: MOMUBXZLXXYZRJ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.61, ALogP 4.89, HBA 8, HBD 1, PSA 70.04, QED 0.37
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1
InChIKey: UORJLHZRDSWHPM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 303.79, ALogP 4.87, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1cc(Cl)n2c(nc3ccccc32)c1C#N
InChIKey: AKFXQYMORAUSBD-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 241.68, ALogP 3.32, HBA 3, HBD 0, PSA 41.09, QED 0.57
Compound (SMILES): COC(=O)c1c[nH]nc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DDCFFLWLRNIQJS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.21, ALogP 3.53, HBA 4, HBD 3, PSA 79.37, QED 0.34
Compound (SMILES): O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: HKFPTRKINQBLJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.49, ALogP 6.25, HBA 6, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: GPGWGTNBTXZUPV-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 321.8, ALogP 3.7, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: CAHGAIITDRJNTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cc1
InChIKey: PEOVDQIFWZWPCZ-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 289.34, ALogP 4.08, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): Oc1cc(N=Nc2ccc(Cl)cc2)nc(O)n1
InChIKey: VTVWKVYGAZNCRN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 250.65, ALogP 2.96, HBA 6, HBD 2, PSA 90.96, QED 0.8
Compound (SMILES): Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1
InChIKey: HAPVMTUGLDBQDX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 2.15, HBA 5, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-]
InChIKey: TXBQYUBGQCWFSY-FLIBITNWSA-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 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
InChIKey: XYZXEEIUKQGUHB-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 489.62, ALogP 3.24, HBA 6, HBD 1, PSA 107.35, QED 0.45
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XAFUDWOTERGSKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.39, ALogP 3.04, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIKey: WMGZVGMUNKHUAP-ICSBZGNSSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate WMJ22)(HIV-1)
UniProt: P05866
Assay: PUBCHEM_BIOASSAY: Dose response biochemical assay to identify inhibitors of the HIV Rev - RRE RNA interaction (disruption of protein-RNA interaction). (Class of assay: confirmatory) [Related pubchem assays: 837, 704 ]
Measurement: IC50 > 79370 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.39, ALogP 4.26, HBA 2, HBD 0, PSA 26.25, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1cccs1
InChIKey: GZVBMZVUQHYVFH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 52436 nM (pChEMBL 4.28000020980835)
Descriptors: MW 349.44, ALogP 3.82, HBA 7, HBD 1, PSA 99.38, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2
InChIKey: BDYBTLRXRLGKFQ-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 331.33, ALogP 4.57, HBA 4, HBD 1, PSA 60.7, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1
InChIKey: FBCSWQRNKAYAGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 4.11, HBA 8, HBD 1, PSA 82.3, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: QYWTZJSMNORGMR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.42, ALogP 4.38, HBA 8, HBD 0, PSA 91.25, QED 0.34
Compound (SMILES): CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSC1=NCCS1
InChIKey: YLZFDDXCXXQVTH-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 424.66, ALogP 5.62, HBA 7, HBD 0, PSA 32.67, QED 0.46
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: UCNNLUFXUJQOTI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.17, ALogP 4.06, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)C(C(C)=O)=C(C)N1
InChIKey: WNEBHVHSWFDSFM-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 374.44, ALogP 3.41, HBA 6, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: VGYHECUZUJAEFW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: CGQOKKARJMHAJG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8203 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.36, ALogP 4.4, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccs2)Sc2ccccc21
InChIKey: QXTHPKYWGFIJDZ-WQLSENKSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.34, ALogP 4.08, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: LKDPZIJXVRJBQC-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 22840 nM (pChEMBL 4.639999866485596)
Descriptors: MW 318.21, ALogP 3.82, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: QMFWYWDZCAZGFT-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 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: XCMCBLPMYHRNHQ-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 314.44, ALogP 4.68, HBA 5, HBD 0, PSA 38.92, QED 0.66