lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nccnc2c1)C(C)C
InChIKey: BDYKNVRHMRWMMB-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.35, ALogP 3.28, HBA 3, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: AHRZCKBBODFMPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 61127 nM (pChEMBL 4.210000038146973)
Descriptors: MW 297.27, ALogP 2.13, HBA 6, HBD 2, PSA 139.63, QED 0.65
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
InChIKey: QDFIYGXGGRPMNS-ZHACJKMWSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.56, ALogP 3.81, HBA 6, HBD 0, PSA 96.86, QED 0.52
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2c1
InChIKey: AGOODVSYRWQLSY-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 5.96, HBA 6, HBD 0, PSA 40.16, QED 0.31
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZGHHARBMUKYNCU-NTEUORMPSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.84, ALogP 2.29, HBA 6, HBD 0, PSA 97, QED 0.77
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)N=C1Nc1ccc(OC)cc1
InChIKey: UJGCCRPWGDSHRC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.39, ALogP 3.34, HBA 4, HBD 2, PSA 79.79, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CN(c1cc(Cl)ccc1C(=O)O)C2=O
InChIKey: NXGRHUDXQZNTIO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.73, ALogP 3.21, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccc(Cl)cc1
InChIKey: WLSDCAIMGPHSLC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 261.71, ALogP 3.06, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)N1CCOCC1)c1nnnn12
InChIKey: XEMYRJNPOVFLOC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 406.45, ALogP 2.63, HBA 7, HBD 0, PSA 89, QED 0.52
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2
InChIKey: BNBPDLHZYILUPO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.48, ALogP 3.97, HBA 5, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CSc1nc(C)c(CCOC(=O)c2ccccc2)c(O)n1
InChIKey: VLGHIWNOYMSVED-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.37, ALogP 2.61, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: AFOKZNPZDXHDHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.48, ALogP 4.46, HBA 7, HBD 4, PSA 120.36, QED 0.47
Compound (SMILES): Cc1cc(N(CCCl)CCCl)ccc1C=NNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: WCRKUBGTWMEDDH-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  8750 nM (pChEMBL 5.058000087738037)
Descriptors: MW 476.36, ALogP 3.78, HBA 6, HBD 2, PSA 95.14, QED 0.21
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21.O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21
InChIKey: YPQCRZPMQUCSOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.38, ALogP 1.9, HBA 5, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC(=O)c1ccccc1
InChIKey: ZEFGTZXEESEHLU-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.39, ALogP 3.61, HBA 6, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: AFODOKQDVSHXAT-UHFFFAOYSA-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.38, ALogP 3.77, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-KGENOOAVSA-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 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIKey: XXOXFAXJMXWHSL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 427.53, ALogP 2.31, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OCC
InChIKey: HIQOWLBJJOVZEG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.62, ALogP 2.31, HBA 6, HBD 1, PSA 105.25, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1O
InChIKey: UOLZRGPAPDEZEM-XVNBXDOJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  48220 nM (pChEMBL 4.316999912261963)
Descriptors: MW 371.35, ALogP 2.32, HBA 7, HBD 2, PSA 103.32, QED 0.59
Compound (SMILES): Cl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1
InChIKey: CYXNWGGLZBUIJH-GRVJEYRUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2977 nM (pChEMBL 5.53000020980835)
Descriptors: MW 554.3, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIKey: NZRSULJKQBLWTB-UVSMJKFQSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 595.18, ALogP 5.12, HBA 4, HBD 2, PSA 94.74, QED 0.42
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2cccc(F)c2)c1
InChIKey: ZCCBINZMCOCAEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C(C)C)c3)c2=O)cc1
InChIKey: BFZMZQCRZNOAGD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.84, ALogP 4.81, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): O=c1[nH]c(SCc2ccc(OC(F)(F)F)cc2)nc2c1CCC2
InChIKey: RWAABDCMXWMEQF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.34, ALogP 3.45, HBA 4, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIKey: HOXWFOVSCUWIEH-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.5, ALogP 5.57, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(F)cc1
InChIKey: GMJISEIZOMPANJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.4, ALogP 4.11, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1ccccc1C(=O)N1CCCCC1
InChIKey: ZPDGGMXFIUDIMY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  640 nM (pChEMBL 6.193999767303467)
Descriptors: MW 390.84, ALogP 4.12, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: SBWHTHVHPNGIRM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.54, ALogP 4.67, HBA 8, HBD 0, PSA 69.9, QED 0.24
Compound (SMILES): CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
InChIKey: SXKOCXTXIUNMEN-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 337.46, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Nc1[nH]cnc2nc(S)nc1-2
InChIKey: BHVOFCPOXNYVCE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 167.2, ALogP 0.18, HBA 5, HBD 3, PSA 80.48, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCCC1c1cccnc1
InChIKey: BQRRAEOFJQVQEO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.4, ALogP 3, HBA 3, HBD 0, PSA 50.27, QED 0.88
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N(C)C)cc1
InChIKey: UAXKMODAJBJIKR-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  421.3 nM (pChEMBL 6.375)
Descriptors: MW 467.59, ALogP 3.21, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1nnc[nH]1
InChIKey: IZDJUHZKYTXBIS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.11, ALogP 1.58, HBA 4, HBD 2, PSA 79.9, QED 0.9
Compound (SMILES): COc1cc(Br)c(C(C)NC(=O)c2cccc(Br)c2)cc1OC
InChIKey: UBRQJRNYSGYVLV-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.14, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CN1CCc2nc3ccc(Cl)cc3c(-c3ccccc3Cl)c2C1.Cl
InChIKey: WHHBQDVNHWTQOZ-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 343.26, ALogP 5.2, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cnc(C)s2)CC1
InChIKey: NAVBUCFMLOIHDT-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 376.5, ALogP 3.98, HBA 5, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cl.O=C(Cn1cnc(Br)c1)c1ccc(O)c(O)c1
InChIKey: ZCYGKYOXCCIPJN-UHFFFAOYSA-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 confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.11, ALogP 1.94, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: DYMIOMKCTZAAFH-XMERXJNXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 619.69, ALogP 5.54, HBA 5, HBD 4, PSA 123.24, QED 0.32
Compound (SMILES): Cc1nc(N)c2c(Cc3cccc4ccccc34)nn(C(C)(C)C)c2n1
InChIKey: BNBCXCRNPDIKRO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.45, ALogP 4.22, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: MOTHRYMOGCLAMN-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1nnc(O)n1-c1cccc(C(F)(F)F)c1
InChIKey: UHBOBJVSGUYSJN-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 243.19, ALogP 2.3, HBA 4, HBD 1, PSA 50.94, QED 0.84
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3cccc([N+](=O)[O-])c3)sc21
InChIKey: KCNLFUHAEWMDPW-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.39, ALogP 3.74, HBA 7, HBD 0, PSA 99.28, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: LCYPBPWKIODAKD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 17373 nM (pChEMBL 4.760000228881836)
Descriptors: MW 313.36, ALogP 3.28, HBA 6, HBD 1, PSA 83.66, QED 0.48
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: LIEQFRAOYCUBJU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCC(CC)CN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: IJNVZJDGKCQVBR-AYHJJNSGSA-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 Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 369.34, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3ccncc3)nc2N1
InChIKey: RNDJISJXHPCBMO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.37, ALogP 2.11, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(=O)[O-].Cc1c2cc[n+](CCN3CCCCC3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: KCZFREYKTLNWQR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.51, ALogP 4.57, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): Cl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIKey: UQCIGWHFYGTONM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 23913 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.52, ALogP 4.43, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(COC(=O)c1ccccc1Cc1ccccc1)NC1CCS(=O)(=O)C1
InChIKey: CMMJEECDZMTJSL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4522 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.46, ALogP 1.74, HBA 5, HBD 1, PSA 89.54, QED 0.76
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(-c3ccccc3C)nc2)CC1
InChIKey: AVQYMSDSZMZIHU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 393.53, ALogP 4.4, HBA 5, HBD 0, PSA 55.32, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)cc1
InChIKey: IFUQFGLMSDXWSZ-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  11752.09 nM (pChEMBL 4.929999828338623)
Descriptors: MW 351.43, ALogP 4.98, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2O
InChIKey: SRAZCUGEAYIAKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 227.22, ALogP 2.66, HBA 3, HBD 1, PSA 63.37, QED 0.6
Compound (SMILES): CCC(=O)NC(C)c1cc(Cl)c2ccccc2c1O
InChIKey: FPDNLJBOMAJEBZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.75, ALogP 3.79, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: OXCBRRTZSBVNKE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85507 nM (pChEMBL 4.067999839782715)
Descriptors: MW 323.42, ALogP 3.79, HBA 5, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): CCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)nc1O
InChIKey: GYUNXTJJRPXIGI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 314.39, ALogP 3.43, HBA 5, HBD 1, PSA 72.31, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: LSWCOOVGYNLMFY-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 283.4, ALogP 4.35, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIKey: GQWYWHOHRVVHAP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4094 nM (pChEMBL 5.389999866485596)
Descriptors: MW 709.68, ALogP 5.7, HBA 6, HBD 4, PSA 140.83, QED 0.2
Compound (SMILES): Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: GNHBJXDWNKDKDF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 7593 nM (pChEMBL 5.119999885559082)
Descriptors: MW 279.28, ALogP 3.16, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)cc1
InChIKey: IHDTVQWTNDELLP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nncn2C)cc1
InChIKey: QCCXBFWTUCTIHU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 1.94, HBA 6, HBD 1, PSA 69.04, QED 0.82
Compound (SMILES): CNc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: FUJBHJFXOKNGHQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 267.28, ALogP 2, HBA 4, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(OCc2cccc(C3Nc4ccccc4C(=O)N3Cc3ccccc3)c2)cc1
InChIKey: GOSGMUXUOJNVFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 477.56, ALogP 5.99, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccc(Cl)nc3)o2)cc1
InChIKey: IOZZAXVJNUWRSC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 329.79, ALogP 4.49, HBA 5, HBD 0, PSA 61.04, QED 0.65
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c(Br)c(C(=O)O)nn12
InChIKey: JKWJPEBPFMSVBX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.16, ALogP 3.17, HBA 4, HBD 1, PSA 67.49, QED 0.78
Compound (SMILES): CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c1cccnc1
InChIKey: MTNJZCYGMLHWAY-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  26.7 nM (pChEMBL 7.572999954223633)
Descriptors: MW 318.81, ALogP 3.16, HBA 3, HBD 2, PSA 57.26, QED 0.89
Compound (SMILES): Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1
InChIKey: QPKGRLIYJGBKJL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2873 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.52, ALogP 2.55, HBA 6, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): COc1cc2c(C#CCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC
InChIKey: AGSRWGUYAJFZFE-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 = 8446 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.35, ALogP 2.69, HBA 6, HBD 1, PSA 92.69, QED 0.72
Compound (SMILES): O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)OCN1C(=O)C2C=CC=CC2C1=O
InChIKey: NLTWRAIVUCWRLN-UHFFFAOYSA-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 confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.67, ALogP 2.89, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: MBBQHGNQAXUPRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: NDMQICQSKFMMOK-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  19244 nM (pChEMBL 4.716000080108643)
Descriptors: MW 513.36, ALogP 3.73, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccccc2OC)c1=S
InChIKey: HPUGMIJVTXDXIG-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.91, ALogP 4.4, HBA 6, HBD 1, PSA 61.08, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2
InChIKey: XAXBNVQUVQYEMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.46, ALogP 3.24, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CNCC(O)CN(c1ccccc1)c1ccccc1
InChIKey: YENJFIYRYULCHU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 34260 nM (pChEMBL 4.460000038146973)
Descriptors: MW 256.35, ALogP 2.4, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: XXNRUBCOJRWEOM-OWBHPGMISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: PUBCHEM_BIOASSAY: Late stage assay provider counterscreen for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg): Luminescence-based cell-based dose response assay for partial agonists of the peroxisome proliferator-activated receptor alpha (PPARA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1051, AID1300, AID1319, AID1679, AID1808, AID504446, AID504447, AID504452, AID504453, AID631]
Measurement: EC50  120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 349.48, ALogP 3.62, HBA 5, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): O=C(CN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccccc1F
InChIKey: XFIUKVFGYNGDOJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  1807.18 nM (pChEMBL 5.743000030517578)
Descriptors: MW 391.4, ALogP 3, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: LYHDCSHFIIPNAM-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 435.38, ALogP 2.28, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: JIEPSNISSOTRTM-WOJGMQOQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.46, ALogP 2.26, HBA 6, HBD 2, PSA 80.54, QED 0.38
Compound (SMILES): CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CCO
InChIKey: FRBHMIDEEQJRCM-RIYZIHGNSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 279.36, ALogP 2.42, HBA 5, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O
InChIKey: FTXPGJSZMBKNDZ-ANSQWYIGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 630.75, ALogP 3.59, HBA 9, HBD 3, PSA 146.74, QED 0.34
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)F
InChIKey: NRYSIYZIRHQJSQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 365.43, ALogP 3.87, HBA 5, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC12CCC3C(CCC4(O)CC(O)CCC34C=NO)C1(O)CCC2C1=COC(=O)C1
InChIKey: SLLODQQGCJRULY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.52, ALogP 2.51, HBA 7, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)Nc1nnc(-c2ccccc2)o1
InChIKey: CHAYCVLZDVTCQB-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 = 6295 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.19, ALogP 2.69, HBA 7, HBD 1, PSA 107.21, QED 0.65
Compound (SMILES): CCN1CCN(c2ncnc3scc(-c4ccc(OC)cc4)c23)CC1
InChIKey: DGMLIXDNZDHEEI-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  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.48, ALogP 3.51, HBA 6, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: FHPOTBQOUBMMCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.6, ALogP 4.97, HBA 3, HBD 0, PSA 31.35, QED 0.54