lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1
InChIKey: LVFUJBNKVVMXQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.41, ALogP 3.99, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: SFBNFKRRYXPMQF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.44, ALogP 3.84, HBA 5, HBD 1, PSA 92.78, QED 0.37
Compound (SMILES): O=C(COc1ccc(F)cc1)c1c(O)cc(O)cc1O
InChIKey: VRPJHAVMJOICKC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 278.24, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(Cl)cc1
InChIKey: GHSSBWKLEGPJLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.88, ALogP 4.15, HBA 5, HBD 0, PSA 60.48, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2ccccc2n1
InChIKey: YJHVUWMPEWYYIX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.42, ALogP 4.48, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2nc1O
InChIKey: WSJLBKRPKHWDIQ-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 431.49, ALogP 5.39, HBA 5, HBD 2, PSA 87.83, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccnc1
InChIKey: HMZVTBHSSAEYDI-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 348.39, ALogP 4.11, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Br)cc3)cc2)c1C
InChIKey: GYNQMMJRVUPXIL-QXMHVHEDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.35, ALogP 4.66, HBA 6, HBD 2, PSA 101.3, QED 0.38
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: CTNBTTIMTWNDOW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCc1ccc2oc(-c3cccc(N)c3)nc2c1
InChIKey: CPAMZMMYEPRNLO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.29, ALogP 3.64, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21
InChIKey: NUBCXYPWGVRQCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.44, ALogP 5.1, HBA 4, HBD 1, PSA 64.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)o1
InChIKey: ORBGYVKKSPSPGR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.32, ALogP 3.86, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: VCRYKKJSLYCBHY-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.9, ALogP 4.45, HBA 7, HBD 0, PSA 95.1, QED 0.44
Compound (SMILES): O=Cc1ccc2cccc3c2c1N=C(C(F)(F)F)N3
InChIKey: FRZCJQMDGWOKDO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.21, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccco1
InChIKey: LHCXLFBGKSFXEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.45, ALogP 3.16, HBA 7, HBD 1, PSA 106.15, QED 0.52
Compound (SMILES): C1COCCO1.O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1ccccc1
InChIKey: AZWMCNGECWXGMF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 15097.95 nM (pChEMBL 4.820000171661377)
Descriptors: MW 517.63
Compound (SMILES): CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1
InChIKey: BXEYNVPEAPCUBT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.45, ALogP 3.87, HBA 4, HBD 0, PSA 46.09, QED 0.84
Compound (SMILES): C=Cc1ccc2c(c1)N(C)C(=C)S2.I
InChIKey: DFKCQVMECWJSCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.28, ALogP 3.34, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc2c(c1)OCO2
InChIKey: WOJKMKPLQQABSF-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 452.58, ALogP 5.69, HBA 8, HBD 0, PSA 61.31, QED 0.26
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1C2c1ccccn1
InChIKey: YMXNGNZZYVHODW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.49, ALogP 4.54, HBA 7, HBD 2, PSA 91.49, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCC#N
InChIKey: HECHEGNMEFALRY-WEVVVXLNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.35, ALogP 3.8, HBA 4, HBD 0, PSA 59.32, QED 0.6
Compound (SMILES): O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccccc2)c1N1CCCC1
InChIKey: XCUSIDOBCQZOOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.2, ALogP 3.86, HBA 5, HBD 0, PSA 64.2, QED 0.48
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: MKNWMFNXCVCFLZ-ZSOIEALJSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.27, ALogP 3.21, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1
InChIKey: ZBLMLBVBDDPFPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.27, ALogP 2.7, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): Cn1c(C(=O)NCCCN2CCCC2=O)cc2c(=O)n(C)c3ccccc3c21
InChIKey: KLHODYLJJSWBOD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 1.77, HBA 5, HBD 1, PSA 76.34, QED 0.69
Compound (SMILES): Cl.N=C(N)Nc1nc(C2COc3ccccc3O2)cs1
InChIKey: WSMLKSYKSHCZIY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.32, ALogP 1.96, HBA 5, HBD 3, PSA 93.25, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1
InChIKey: LXIBMJCUFLFTNZ-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.37, ALogP 2.65, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: QOZRHSJQMFPLSD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.42, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1
InChIKey: BEXWSKNRHHXTRK-ITCMONMYSA-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 466.54, ALogP 3.2, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): CCc1cccc(C)c1N(C(=O)Cn1c(O)nc2ccccc21)C(C)COC
InChIKey: DYGVCMBYOWRGBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 3.68, HBA 5, HBD 1, PSA 67.59, QED 0.68
Compound (SMILES): CCn1cnc2sc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2c1=O
InChIKey: HSNLMXNAMXJLIR-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 450.56, ALogP 4.29, HBA 7, HBD 0, PSA 71.58, QED 0.42
Compound (SMILES): Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: NCHCGISPCBKUDS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.47, ALogP 4.84, HBA 6, HBD 1, PSA 74.55, QED 0.47
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: QBRJYEBDYOZYDN-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 375.45, ALogP 5.26, HBA 4, HBD 2, PSA 65.42, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1
InChIKey: NKTXGJQCHFJKQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.51, ALogP 6.51, HBA 5, HBD 4, PSA 139.07, QED 0.24
Compound (SMILES): CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1
InChIKey: JUMIAJFEKXTUFO-RGEXLXHISA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1190 nM (pChEMBL 5.923999786376953)
Descriptors: MW 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: OSZIPIZACJAHAR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 3.48, HBA 5, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21
InChIKey: HQTIBPLHNWHEGJ-ODLFYWEKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.39, ALogP 3.47, HBA 6, HBD 0, PSA 82.56, QED 0.51
Compound (SMILES): CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N12
InChIKey: PJOCCLBYQQYXFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 2.15, HBA 4, HBD 1, PSA 82.08, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): Cn1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21
InChIKey: SLBCVEHENSZOFV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.17, ALogP 2.43, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: XNYYNFJPXKHMHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.48, ALogP 3.74, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(NCc2ccco2)n1
InChIKey: ARCWJYWFAIPVSQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.31, ALogP 4.38, HBA 5, HBD 1, PSA 60.18, QED 0.74
Compound (SMILES): Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21
InChIKey: BHMLNQBJJMJWKY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.22, ALogP 0.88, HBA 5, HBD 1, PSA 76.6, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1
InChIKey: GSADNJOZEXKTBS-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 395.47, ALogP 4.2, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): O=C1CC(/C=C/c2ccccc2)=Nc2ccccc2N1
InChIKey: YXOTZFPASAWCAO-ZHACJKMWSA-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 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.31, ALogP 3.81, HBA 2, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C
InChIKey: WAQUXPJQQQNVKP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.37, ALogP 3.55, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): COc1cc(OC)c(-c2nc3ccccc3s2)cc1OC
InChIKey: JOYFHMJAXMRBJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COCCn1c(-c2ccc(-c3ccccc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: HANKQPBSFXHOLH-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 442.9, ALogP 3.77, HBA 7, HBD 1, PSA 95.05, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCc4cccnc4)cc32)cc1
InChIKey: VNUPKNCUENCEFX-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.52, ALogP 4.43, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2cccnc2)s1
InChIKey: YXWWZGQJHLAJGY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5507 nM (pChEMBL 5.260000228881836)
Descriptors: MW 357.35, ALogP 2.53, HBA 8, HBD 1, PSA 120.14, QED 0.53
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1
InChIKey: JSMHPUXGKHOZIB-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 486.51, ALogP 4.69, HBA 9, HBD 1, PSA 124.78, QED 0.24
Compound (SMILES): Cc1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: FBTKIAHYFVZHQM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.48, HBA 5, HBD 1, PSA 81.42, QED 0.78
Compound (SMILES): C[n+]1ccc(/C=C/c2ccccc2O)c2ccccc21.[I-]
InChIKey: RVEVKNWVAYDNPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.33, ALogP 3.54, HBA 1, HBD 1, PSA 24.11, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccco1)C(=O)/C2=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: NVWFNGRWBYLOQL-HAHDFKILSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 3.72, HBA 8, HBD 1, PSA 98.71, QED 0.33
Compound (SMILES): Cc1cccc(NN=C(N)S)c1
InChIKey: ICOWYOCHWXYIQG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 181.26, ALogP 1.57, HBA 2, HBD 3, PSA 50.41, QED 0.28
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: QQWDAWMYSJWQJP-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.5, ALogP 5.34, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIKey: UEMZQYPXPBQDQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.32, ALogP 3.05, HBA 6, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): Cc1c(C)n(C(=O)CSc2nc3ccccc3[nH]2)c2ccccc12
InChIKey: CAPMCIXDPRWVQT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.43, ALogP 4.57, HBA 4, HBD 1, PSA 50.68, QED 0.56
Compound (SMILES): COc1cc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc(OC)c1OC
InChIKey: QRJQQHQRZMZOBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1
InChIKey: APQADEXZDAKXDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 4.95, HBA 6, HBD 2, PSA 110.51, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C
InChIKey: XTDMSJJFEQHMRK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 442.52, ALogP 3.81, HBA 9, HBD 1, PSA 118.11, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
InChIKey: JMDWRSXOOKZTAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccc(F)cc1
InChIKey: OKCALYJIAWRGLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 5.01, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
InChIKey: BUBWVTYXAGGIRL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.5, ALogP 2.47, HBA 7, HBD 0, PSA 88.39, QED 0.5
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccco1
InChIKey: UHINWAUZILGLLU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 290.75, ALogP 3.79, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): CN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: ZYJAQXOCWRKZDU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.87, ALogP 3.33, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1
InChIKey: GAXAQCUOYOCDGP-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 416.55, ALogP 3.45, HBA 6, HBD 0, PSA 65.98, QED 0.77
Compound (SMILES): CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: ROVCYKXDPUSVNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.58, ALogP 4.68, HBA 7, HBD 1, PSA 80.91, QED 0.33
Compound (SMILES): Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: XPTOGBPCVMOWCP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 477.57, ALogP 1.5, HBA 9, HBD 1, PSA 119.56, QED 0.48
Compound (SMILES): Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: BZFLBBSIFUXTDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.62, ALogP 3.73, HBA 9, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21
InChIKey: TVEBYNNKONSBSC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.31, HBA 6, HBD 1, PSA 83.03, QED 0.59
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3)C(C)C2)c1.Cl
InChIKey: WRNVJHAOGSMMMV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.55, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1
InChIKey: BNVARJNOGSWBHN-MDWZMJQESA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.32, ALogP 2.44, HBA 5, HBD 2, PSA 98.39, QED 0.67
Compound (SMILES): C/C(=C1/SC(=S)N(CCC(=O)O)C1=O)c1ccc(O)cc1
InChIKey: UGGDEUINYPHAPB-WQLSENKSSA-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 323.4, ALogP 2.46, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): Cn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O
InChIKey: ZRZBLUDIIPVOCK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.31, ALogP 0.8, HBA 7, HBD 0, PSA 67.39, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CC(C)CC(C)C4)ccc32)c1
InChIKey: DOVXYABNWMWNIL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.58, ALogP 3.52, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: AYWOBRMNACLWLN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.39, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: AOSMUGPYCRQJDB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 5.77, HBA 6, HBD 0, PSA 48.53, QED 0.36
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1
InChIKey: SBZCRTNWUMXPLR-KHPPLWFESA-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 365.43, ALogP 2.9, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): COc1ccc(-c2nncnn2)cc1
InChIKey: AFBJTTXQSHVNCK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 188.19, ALogP 0.94, HBA 5, HBD 0, PSA 60.79, QED 0.7
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: FLWVXQIGDIOZPG-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 370.41, ALogP 2.19, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc12
InChIKey: GPUHKBPISFCFOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 3.25, HBA 5, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XTDXECUCAARQGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.34, ALogP 2.94, HBA 6, HBD 1, PSA 73.85, QED 0.52
Compound (SMILES): Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccco1)C3
InChIKey: HEYHTKDNMRRVIW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.39, ALogP 4.21, HBA 5, HBD 0, PSA 60.4, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
InChIKey: FDQMWWWTILFTKR-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 338.39, ALogP 3.82, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C
InChIKey: JMLULRKCHYGMLV-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 424.55, ALogP 4.26, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: XWIRBEBSCFSEID-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 488.61, ALogP 3.89, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1
InChIKey: JDIQSBZPMYGVSY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 373.48, ALogP 4.86, HBA 5, HBD 2, PSA 60.05, QED 0.64
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: HBVIUQRSDMYKQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.43, ALogP 3.3, HBA 6, HBD 1, PSA 66.51, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: IXDPNCWLSMFJMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.54, ALogP 4.74, HBA 7, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): Cn1c(SCc2cccc3ccccc23)nnc1-c1ccco1
InChIKey: CEKDQGJKJXMXCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.41, ALogP 4.52, HBA 5, HBD 0, PSA 43.85, QED 0.52