lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: NFUPYPDUPZTSAM-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 = 8839 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.55, ALogP 2.87, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): CSc1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: HUKYJQCDNYBMJL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 270.36, ALogP 3.26, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIKey: XYTWOSHJQAACPQ-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 286.72, ALogP 3.47, HBA 3, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): NC(=O)C1CCN(c2nnc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIKey: SOEKKIGHJIUXSS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.44, ALogP 2.07, HBA 7, HBD 1, PSA 90.57, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BKUXDUXKCWEFET-NRFANRHFSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.44, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1
InChIKey: QPIZDCSLLOXNMH-CIAFOILYSA-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC
InChIKey: GWQWTVTYUPVVKD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2370.7 nM (pChEMBL 5.625)
Descriptors: MW 515.64, ALogP 4.64, HBA 11, HBD 0, PSA 84.58, QED 0.15
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1
InChIKey: JPMSNHIXZAXXEC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  3350 nM (pChEMBL 5.474999904632568)
Descriptors: MW 499.66, ALogP 3.68, HBA 6, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-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 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1
InChIKey: UPTHDWQGTSTTCI-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 387.51, ALogP 2.04, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): O=[N+]([O-])c1c(Br)cccc1/N=c1\ssnc1Cl
InChIKey: BCBIJQMMXLMHSB-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.62, ALogP 3.76, HBA 6, HBD 0, PSA 68.39, QED 0.47
Compound (SMILES): COc1ccc2c(c1O)C13CCN(C)C(C2)C1CCC(=O)C3
InChIKey: CDGFTOARGCEWKI-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  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 301.39, ALogP 2.27, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCCc2c[nH]cn2)cc1
InChIKey: HSKMZMIGPNYOKE-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  133.3 nM (pChEMBL 6.875)
Descriptors: MW 302.33, ALogP 1.95, HBA 4, HBD 3, PSA 96.11, QED 0.71
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CCN1CCOCC1
InChIKey: WEASERGJADEIAM-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 = 47801 nM (pChEMBL 4.320000171661377)
Descriptors: MW 383.45, ALogP 1.3, HBA 7, HBD 1, PSA 85.15, QED 0.69
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccco2)cc1Cl
InChIKey: SNSJCQSORCISHS-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.23, ALogP 6.95, HBA 5, HBD 0, PSA 43.85, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-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 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: SSXUJGGPMYHJSK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.49, ALogP 2.52, HBA 9, HBD 2, PSA 96.73, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: VPLZDXQCIXVAPO-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 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1
InChIKey: NLQKHLWJIQQKDD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 337.38, ALogP 3.51, HBA 6, HBD 2, PSA 90.49, QED 0.74
Compound (SMILES): Nc1ccc(CCc2ccc(N)cc2)cc1
InChIKey: UHNUHZHQLCGZDA-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 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 212.3, ALogP 2.64, HBA 2, HBD 2, PSA 52.04, QED 0.77
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-FYJGNVAPSA-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 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nn[nH]n2)cc1
InChIKey: FZRYOABWZQVUIW-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 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): Cc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21
InChIKey: WVZZOKWKSXXCKJ-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 = 13502 nM (pChEMBL 4.869999885559082)
Descriptors: MW 349.43, ALogP 3.78, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COc1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1
InChIKey: PCICMXCBTLVYGR-CEXWTWQISA-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  74820 nM (pChEMBL 4.125999927520752)
Descriptors: MW 338.41, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.9
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cccnc1
InChIKey: PJXSSNFDSOFYGC-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.26, ALogP 1, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C)c1NCCCN(C)C
InChIKey: BWLBZNHBQXJOGS-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.38, ALogP 1.51, HBA 7, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(C)OCCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: IZNKIHFTRIKAJN-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 = 41640 nM (pChEMBL 4.380000114440918)
Descriptors: MW 340.42, ALogP 3.48, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2ccccc2F)CC1
InChIKey: JDGMGNRCTORTGX-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 479.56, ALogP 1.59, HBA 6, HBD 2, PSA 86.68, QED 0.49
Compound (SMILES): CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIKey: GOKRPRJULNBFNL-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 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 308.36, ALogP 2.66, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1
InChIKey: XOGVBSMKUGDSAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists 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, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.49, ALogP 5.9, HBA 6, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): O=C1C(=C2CCc3ccccc32)Cc2ccccc21
InChIKey: GDGCNJMFHOCJEH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67439 nM (pChEMBL 4.171000003814697)
Descriptors: MW 246.31, ALogP 3.83, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C\C=C1/SC(=S)N(C)C1=O
InChIKey: ZDXRDUUIYLUIBE-DJTQBEGKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 436.63, ALogP 5.8, HBA 5, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1sc2ccccc2c1=O
InChIKey: YZMZZSLNFZLMAJ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 8138 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.37, ALogP 3.26, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIKey: ZNFDCRYPWMUQMP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 494.56, ALogP 2.92, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)sc21
InChIKey: YPGYHGUSLUJPJD-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.83, ALogP 4.48, HBA 5, HBD 0, PSA 56.14, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1
InChIKey: NKNQWGRORJPXNZ-GHTZIAJQSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.49, ALogP 4.24, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): CCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12
InChIKey: XNALBZAKYSASAR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 873.32 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.46, ALogP 5.75, HBA 6, HBD 0, PSA 70.79, QED 0.36
Compound (SMILES): CSc1nc(N)nc2c1ncn2CC(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: SXHNKXCPTHKWFG-GFCCVEGCSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 392.49, ALogP 3.16, HBA 7, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: SSQLZZSGPVECIB-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 297.35, ALogP 3.2, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: AGOKKEWILKSTDI-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 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.38, ALogP 3.26, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)c1
InChIKey: FUJJWLNGGZIAGB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 337.38, ALogP 2.06, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): COc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC(F)F
InChIKey: UYCVUDSJNATWDT-UHFFFAOYSA-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  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 466.39, ALogP 3.08, HBA 9, HBD 0, PSA 117.44, QED 0.24
Compound (SMILES): Cc1nc(SCC(=O)NNC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: NPEZGZQPAWZULK-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 = 2262 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.41, ALogP 2.63, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1
InChIKey: RPXZHUIKWTZWFT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 1.46, HBA 6, HBD 1, PSA 127.08, QED 0.6
Compound (SMILES): Cc1cc(=O)n2c3c(c4c(cc13)c(CN(C)C)cc(=O)n4C)OC2
InChIKey: KLUDZNBNJKYETH-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 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.37, ALogP 1.57, HBA 6, HBD 0, PSA 56.47, QED 0.67
Compound (SMILES): COc1cccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)c1
InChIKey: OWAXLBNDWNYVIC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 18818.1 nM (pChEMBL 4.71999979019165)
Descriptors: MW 388.43, ALogP 3.96, HBA 7, HBD 2, PSA 88.75, QED 0.71
Compound (SMILES): CCOc1nss/c1=N\c1ccc2ccccc2c1
InChIKey: PKFFZFJLCBMUKF-PFONDFGASA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.4, ALogP 3.99, HBA 5, HBD 0, PSA 34.48, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: GRPZEPZESNEBNA-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 = 10591 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.33, ALogP 2.1, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1
InChIKey: JLZMZCOVVOTICF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29908 nM (pChEMBL 4.52400016784668)
Descriptors: MW 360.24, ALogP 3.72, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): Oc1ccc(CCNC(=S)Nc2ccc(Cl)cc2Cl)cc1O
InChIKey: HLEHHTNDXCWHCU-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 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 357.26, ALogP 3.93, HBA 3, HBD 4, PSA 64.52, QED 0.49
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O
InChIKey: FJHHLBXTRXTTFF-BTOMHAHJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1ccc2[nH]c3ccccc3c2c1
InChIKey: FJZQHVCIYWAFJP-UHFFFAOYSA-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  16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 311.34, ALogP 4.39, HBA 2, HBD 2, PSA 57.25, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: LZRSDSNZGQYHGO-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 355.8, ALogP 2.94, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: RFWIIYGEWIILKE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)[C@@]13Oc4c5c(c(O)c6c(O)cc(C)cc46)C(=O)C[C@H](O)[C@H]5[C@@H]1[C@@H](O)CC(=O)C3=C2O
InChIKey: FGOBSKJMUFAKJO-GJXVZKDGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  16720 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 544.51, ALogP 2.85, HBA 10, HBD 6, PSA 181.82, QED 0.25
Compound (SMILES): Nc1c(Cl)ncnc1Nc1ccc(C(=O)O)cc1
InChIKey: NPWMTNLQCYFNFQ-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  12478 nM (pChEMBL 4.9039998054504395)
Descriptors: MW 264.67, ALogP 2.15, HBA 5, HBD 3, PSA 101.13, QED 0.73
Compound (SMILES): COc1ccc(N)cc1NC(=O)CN1CCCC1
InChIKey: YGLQQANJEBEQSF-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 = 7581 nM (pChEMBL 5.119999885559082)
Descriptors: MW 249.31, ALogP 1.31, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): COc1ccc2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: GJRXUVZXOFTNKD-UHFFFAOYSA-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 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO
InChIKey: UCHJWUYKBDWOMC-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 = 8798 nM (pChEMBL 5.059999942779541)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): Clc1nss/c1=N\c1cccnc1
InChIKey: OTJWASKIOPCIDV-YFHOEESVSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 229.72, ALogP 2.49, HBA 5, HBD 0, PSA 38.14, QED 0.71
Compound (SMILES): CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: DVCSMFBQEXZMES-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 3.23, HBA 3, HBD 0, PSA 46.38, QED 0.61
Compound (SMILES): O=C(N/C(=C\c1ccc(O)cc1)C(=O)N1CCCCC1)c1ccccc1
InChIKey: LEOFMYZWDZCCQF-CYVLTUHYSA-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  47310 nM (pChEMBL 4.324999809265137)
Descriptors: MW 350.42, ALogP 3.18, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21
InChIKey: HZGMNNQOPOLCIG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 258.28, ALogP 3.89, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
InChIKey: TXNTYSKBWURSJF-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  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 456.97, ALogP 4.26, HBA 5, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): O=C(C[C@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1
InChIKey: UOCYSBJGKCZYFN-DZLASLNPSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  20800 nM (pChEMBL 4.682000160217285)
Descriptors: MW 701.82, ALogP 5.37, HBA 7, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): C#Cc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1
InChIKey: HVZPJBKUFRREQC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to NT-647 labeled glucocerebrosidase by microscale thermophoretic analysis
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.33, ALogP 2.58, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): O=C1C=CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: NLQWHIOPRSWUAS-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 = 8651 nM (pChEMBL 5.059999942779541)
Descriptors: MW 380.87, ALogP 3.77, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CN=C(S)NC1CC2CCCC(C1)N2CC(C)C
InChIKey: HHZGAMUEDOQGOH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.46, ALogP 2.53, HBA 2, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(OCc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: JRQQJSQCGBLRCC-UMCMBGNQSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  64180 nM (pChEMBL 4.192999839782715)
Descriptors: MW 462.51, ALogP 1.4, HBA 10, HBD 4, PSA 140.57, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](NC(=O)CCc1ccccc1)[C@H](OCc1ccccc1)C2
InChIKey: JXUNGYBWSKSLLH-XNMGPUDCSA-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 431.53, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): O=C1C=CC2(C=C1)O[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)O2
InChIKey: UQYRAZQBGUKVIA-NHCUHLMSSA-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 = 5749 nM (pChEMBL 5.239999771118164)
Descriptors: MW 332.4, ALogP 3.65, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): CCOc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1.O=C(O)C(=O)O
InChIKey: JSZGZKGQJKECQL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 314.39, ALogP 2.64, HBA 4, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=S)NCc2ccc(F)cc2)cc1
InChIKey: CIOHCVLHINCPFN-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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 303.4, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIKey: FOMSKCHXAFPNBV-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.93, ALogP 4.98, HBA 8, HBD 2, PSA 97.47, QED 0.22
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: WWBBFDGOQJQXFK-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 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.54, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(Cl)cc1
InChIKey: AMGFMYARLFKWJK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.99, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1
InChIKey: NGEYETKFCCTXTJ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 339.44, ALogP 1.9, HBA 5, HBD 1, PSA 78.84, QED 0.89
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Br)cc2)CCCCC1
InChIKey: RHNRWKLWYAKABH-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 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 339.28, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC(C(=O)O)CC1)n2C
InChIKey: XDCAIEYFOOMBOW-KRWDZBQOSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.56, ALogP 2.36, HBA 6, HBD 2, PSA 100.87, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3cccc(C)c3)cc2)CC1
InChIKey: FHJRAJAFJSVQFJ-UHFFFAOYSA-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  9890 nM (pChEMBL 5.005000114440918)
Descriptors: MW 323.44, ALogP 3.28, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])n1
InChIKey: KZELZEOCXFNRTA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.17, ALogP 3.62, HBA 5, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1
InChIKey: UVXGGJFEGBCHNS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69501 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 539.7, ALogP 3.14, HBA 7, HBD 1, PSA 108.63, QED 0.45
Compound (SMILES): Oc1ccc(C=NN=C2c3ccccc3-c3ccccc32)c(O)c1
InChIKey: FZAYTWWVJWFDJS-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 314.34, ALogP 3.95, HBA 4, HBD 2, PSA 65.18, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: GWYCSMPTXOHOLA-DHZHZOJOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 385.31, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCc1ccccn1
InChIKey: MIMADKGOLNQFMZ-DRHOTGFKSA-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  1030 nM (pChEMBL 5.986999988555908)
Descriptors: MW 646.23, ALogP 5.01, HBA 5, HBD 2, PSA 107.63, QED 0.34
Compound (SMILES): O=c1cc(-c2ccsc2)oc2ccc(C#CC3(O)CCCCC3)cc12
InChIKey: AOGNZYDBOWZMSJ-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 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 350.44, ALogP 4.57, HBA 4, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: QZTBVIHVLXPFAO-MPZUNYIRSA-N
Target: Importin subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52292
Assay: PUBCHEM_BIOASSAY: Counterscreen for target specificity Measured in Cell-Free Homogeneous System Using Plate Reader - 2041-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2222]
Measurement: AC50 = 25430 nM (pChEMBL 4.590000152587891)
Descriptors: MW 419.55, ALogP 5.07, HBA 5, HBD 1, PSA 73.81, QED 0.7