lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: MDPAQPYNOHNONP-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 417.44, ALogP 2.88, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccnc2)n1
InChIKey: RXTRJDSQWVCBET-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.27, ALogP 3.76, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): CC1CN=C(Nc2cccc3ccccc23)S1
InChIKey: QXBHTSCSNCJFDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.35, ALogP 3.74, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1
InChIKey: HDCVYPKOQQHUOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.53, ALogP 4.56, HBA 9, HBD 1, PSA 107.96, QED 0.26
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIKey: YHWFKGRHVXBCSC-CXUHLZMHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.58, ALogP 5.08, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccco4)C(=O)C3=CO2)cc1
InChIKey: KZTBCSFQVFKLLO-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.26, ALogP 3.96, HBA 7, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O
InChIKey: GOXBBIMCZQLBKU-YBEGLDIGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIKey: DJTGGIYZQHHLGJ-RTBURBONSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.57, ALogP 3.88, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): COc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1
InChIKey: ZTYBOLHMYUNYAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.5, ALogP 5.19, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1
InChIKey: KKPUQXQZIFTATQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.87, ALogP 4.05, HBA 4, HBD 2, PSA 57.51, QED 0.81
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: JROZBVPBTMTIPB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.49, ALogP 5.38, HBA 7, HBD 1, PSA 90.25, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: LNLUUHHZBFYLCF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.22, ALogP 4.14, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(NN=C2CCCCC2)n1
InChIKey: JZNQMJPTPNEBMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.42, ALogP 4.65, HBA 6, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccccc2)[C@@H](NC2CCCCC2)c2ccccc21
InChIKey: XJDKPLZUXCIMIS-MEPUESOJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.43, ALogP 4.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=S)N1
InChIKey: IBTFXINCHABEJP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.24, ALogP 0.41, HBA 4, HBD 1, PSA 62.55, QED 0.58
Compound (SMILES): NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: JLUUJHIQVIXTGT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Fluorescence Polarization Assay: The competition binding assay was performed in a 384-well plate format and in 20 μl reactions. Serial dilutions (0.001-100 μM) of a test compound were incubated with CaM in the presence of 16B05 at room temperature for 30 min. The final binding reagent contained 50 nM of CaM and 5 nM of 16B05 in the assay buffer (50 mM HEPES pH 7.5, 0.01% (w/v) Triton X-100 and 100 μM CaCl2). Each plate contained two types of control wells, containing either 5 nM fluorescent probe bound to 50 nM CaM (bound state, maximum read) or 5 nM unbound probe alone (free state, minimum read) in the assay buffer. Reference compounds Trifluoperazine (CP-Chengdu, Barcode 20008599), A-3 hydrochloride (Sigma, Cat. No. A1980), and A-7 (Tocris Bioscience, Cat. No. 0378) were also included. Upon completion of the incubation, fluorescence polarization degrees (excitation at 531 nm, emission at 595 nm) were measured on the EnVision Microplate Reader (PerkinElmer). Data analysis was performed according to Audran et al., Biochim Biophys Acta. 1833 (2013) 1720-1731. Fluorescence decay was plotted against log concentration of the compound and half maximal inhibitory concentration (IC50) was calculated by XLfit version 4.3.1 (ID Business Solutions) with a 4-parameter logistic model or sigmoidal dose-response model.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.98, ALogP 4.85, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1
InChIKey: BQPVUNDBXDYENK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  21300 nM (pChEMBL 4.671999931335449)
Descriptors: MW 540.11, ALogP 2.6, HBA 7, HBD 3, PSA 95.17, QED 0.44
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: BIXJFIJYBLJTMK-BMIGLBTASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O
InChIKey: XTONMKJWXCEIEE-CMDGGOBGSA-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 240.26, ALogP 1.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccccc4)n3)c(C)nc2c1.Cl
InChIKey: QGHXHCVGEFMETR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.45, ALogP 4.69, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1
InChIKey: MNAKBGVLXHCDLP-JXMROGBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.36, ALogP 3.21, HBA 4, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)oc2ccccc12
InChIKey: BMYZTNBGRQWJGD-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 369.38, ALogP 5.2, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: VXZLRFFNODAIOP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9230.02 nM (pChEMBL 5.039999961853027)
Descriptors: MW 339.42, ALogP 4.43, HBA 4, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCN(CC)CC.O=C1NC(=S)S/C1=C1\Sc2ccccc2N1CCCS(=O)(=O)O
InChIKey: ICLRYXXYUPRCCF-BBJSDXRSSA-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). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.52, ALogP 2.19, HBA 7, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): Oc1ccc(O)c2c(O)cccc12
InChIKey: NHEVNUARLCWEED-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 176.17, ALogP 1.96, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cnccn1
InChIKey: FZQRSOXVSAENKX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.56, ALogP 4.61, HBA 8, HBD 1, PSA 90.52, QED 0.36
Compound (SMILES): CCCCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: DGYXEKWZWITCNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.33, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): C=C(CC1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H]2C[C@@H]2CCCC)CC1)c1cccc(OC)c1
InChIKey: UZVRMJYWIDQRNJ-GFLPGQDNSA-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 513.66, ALogP 7.59, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YMNZFBJWBJYYHG-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Tumor necrosis factor alpha (TNF-alpha) induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID2250, AID2260]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 448.57, ALogP 1.91, HBA 10, HBD 1, PSA 103.81, QED 0.58
Compound (SMILES): CCc1c2c(nc3ccc(OC)cc13)COC2
InChIKey: ZMUBQHMEJZWUPV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.28, ALogP 2.84, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1
InChIKey: DTGKGWCCDRVEJM-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIKey: YOAHKNVSNCMZGQ-VEFRVJOJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc(OC)c1O
InChIKey: BDRYFZNXAARWKH-PQNHFCOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.45, ALogP 3.71, HBA 6, HBD 2, PSA 95.21, QED 0.75
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PIKNRBQCPJAZAH-VKSKUSHNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 666.75, ALogP 4.38, HBA 8, HBD 2, PSA 125.2, QED 0.27
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCCC3)CC2)c1
InChIKey: UNBALVWETPCBCC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.62, ALogP 3.76, HBA 7, HBD 0, PSA 65.46, QED 0.53
Compound (SMILES): N[C@@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-SSDOTTSWSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: VHYXYFMGTVBKSC-OGGDKYLCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.58, ALogP 2.17, HBA 7, HBD 0, PSA 110.29, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)N(C(C)C)C(C)C)cc1Cl
InChIKey: FVASQMJABWKJSZ-XDHOZWIPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476, ALogP 5.06, HBA 6, HBD 0, PSA 75.35, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)o2)cc1
InChIKey: JNNBWVXYAIQVMD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 343.38, ALogP 3.91, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1nc2ccccc2s1
InChIKey: WYMMPSMEFYDBOC-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.39, ALogP 2.64, HBA 5, HBD 0, PSA 67.34, QED 0.72
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1
InChIKey: BZKORUNDAHVLAO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): c1cncc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: NIVGEZBXSVDFEA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): O=C(CSc1ncnc2[nH]cnc12)c1ccccc1
InChIKey: CMZUNZSPFKIPCD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.32, ALogP 2.33, HBA 5, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12
InChIKey: LYTYFIQJQSOBMZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 4.32, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3nonc3c12
InChIKey: SZSKKFDZOWHZGC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.29, HBA 7, HBD 0, PSA 79.38, QED 0.51
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-GFVQMLFXSA-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 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: RVNIUCRTBTYTAO-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 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(N)c3ccccc3nc2n1
InChIKey: TZNYLDDNIITWPM-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 223.28, ALogP 2.98, HBA 3, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cccnc1
InChIKey: UYDZUMJCHXHXMM-BQYQJAHWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIKey: VTQQTXFUFIHJAN-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.35, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): COc1ccc(CCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIKey: WBARTTIHBKDFFR-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.42, ALogP 3.3, HBA 7, HBD 1, PSA 98.98, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1C
InChIKey: XLIPZCWLGMACNM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.48, ALogP 3.11, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): N=C(NCc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: OSXQYLJAXOZOJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 297.31, ALogP 1.87, HBA 4, HBD 3, PSA 83.44, QED 0.6
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(Cl)c(Cl)c2)c(OC(F)F)c1
InChIKey: BYZTYQQPRFCLCI-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.24, ALogP 5.93, HBA 2, HBD 2, PSA 33.62, QED 0.39
Compound (SMILES): CCOC(=O)C(C(C)=O)c1c(Br)c(O)c(O)c2c(C(=O)c3ccc(C)cc3)coc12
InChIKey: UYUXWHJPWJUMJI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.29, ALogP 4.38, HBA 7, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2
InChIKey: NKRGJNZQQYCJHD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.3, ALogP 3.9, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)C=CC1=O
InChIKey: NJMSTNJRQFSDPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.72, ALogP 3, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1cc(C)nc(-c2ccccc2)n1
InChIKey: RRKFOAKYUYBVIU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.5, ALogP 3.66, HBA 10, HBD 2, PSA 119.74, QED 0.32
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: FVMJQEPDTRIYEQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.28, ALogP 5.36, HBA 6, HBD 1, PSA 86.09, QED 0.46
Compound (SMILES): CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
InChIKey: SSKFYSGEJVBKDJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.27, ALogP 2.21, HBA 6, HBD 0, PSA 82.81, QED 0.49
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-UKTHLTGXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)F)cc3)ccc2n1C
InChIKey: SNHWHOKBKRPCJE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.44, ALogP 4.99, HBA 3, HBD 2, PSA 38.55, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cccs2)cc1
InChIKey: YDKSVVINAWDLDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.34, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1CCc1ccccc1
InChIKey: IAHXZWGZTKAXQE-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 265.31, ALogP 2.45, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1Cc1ccco1
InChIKey: RCSBRBMXPZDRNQ-GHXNOFRVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.38, ALogP 3.08, HBA 5, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCN(CCO)CC1
InChIKey: ZERBKAMMOMJOHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 1.7, HBA 5, HBD 1, PSA 73.99, QED 0.57
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc12
InChIKey: BHOZGIVBPGYNJN-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 452.99, ALogP 5.34, HBA 4, HBD 2, PSA 68.7, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(Cl)c1
InChIKey: GJGRAOFNHBEFFK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.84, ALogP 4.18, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nnc(SCCN2CCOCC2)n1Cc1ccccc1
InChIKey: XMGFUWKAUUNDER-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.52, ALogP 3.12, HBA 7, HBD 1, PSA 63.41, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCCc2ccccc2)no1
InChIKey: YHOAVGCOLLSVDI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 3.32, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: HDIKFTMHYOCXFP-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 591.63, ALogP 5.71, HBA 5, HBD 3, PSA 97.54, QED 0.18
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccoc3)cc12
InChIKey: HPEXDGPTJGDENZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.34, ALogP 4.12, HBA 5, HBD 0, PSA 55.3, QED 0.57
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccoc2)[C@H]2CN(Cc3ccccc3)CC=C12
InChIKey: ULQCGIOBVGQHAG-LEWJYISDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.44, ALogP 3.21, HBA 6, HBD 1, PSA 113.77, QED 0.87
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1
InChIKey: YCSINBDUZCISEJ-ZDLGFXPLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.47, ALogP 3.16, HBA 5, HBD 2, PSA 92.56, QED 0.78
Compound (SMILES): COC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIKey: HJGYUCSGXZMDEW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.39, ALogP 3.36, HBA 6, HBD 0, PSA 76.12, QED 0.63
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: AFDOVMFLHLZNFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 > 5530 nM (pChEMBL 5.256999969482422)
Descriptors: MW 322.8, ALogP 5.29, HBA 3, HBD 0, PSA 28.74, QED 0.66
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cc(Cl)sc1Cl
InChIKey: CBPHONAGSPFBCY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.18, ALogP 4.5, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: GBAVRVDXVNXASU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.38, ALogP 4.3, HBA 4, HBD 0, PSA 59.75, QED 0.71
Compound (SMILES): Oc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ATEQMZYYZRYXHI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 5.86, HBA 4, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1C
InChIKey: IOVBKPFMHLSSRV-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.43, ALogP 4.84, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QPNJPCYYDZIJJR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.55, ALogP 5.59, HBA 6, HBD 2, PSA 93.04, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccn3)c(C)o2)cc1
InChIKey: CVBYCSIAIVHEFX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.47, ALogP 2.62, HBA 6, HBD 1, PSA 100.31, QED 0.58
Compound (SMILES): CN1C(=O)/C(=C/c2cccn2-c2ccc3ccccc3c2)C(=O)NC1=S
InChIKey: RMEMWNQXLLPLBM-SFQUDFHCSA-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 361.43, ALogP 2.89, HBA 4, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1
InChIKey: FCBRFERWWOBAJC-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.46, ALogP 4.15, HBA 5, HBD 0, PSA 45.51, QED 0.51
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1
InChIKey: JXXGCRJADXYTNC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.57, ALogP 2.98, HBA 8, HBD 3, PSA 153.78, QED 0.4