lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
InChIKey: KZQNZIZSVKOIMQ-ANFUHZJESA-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 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 653.8, ALogP 5.61, HBA 5, HBD 4, PSA 120.52, QED 0.08
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNC(=S)NN=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: REZHYZXMSTVEOF-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 = 4166 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.37, ALogP 2.34, HBA 7, HBD 2, PSA 135.06, QED 0.34
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCc1ccc(O)cc1
InChIKey: XTTFYVOUZOVMHB-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 = 3657 nM (pChEMBL 5.440000057220459)
Descriptors: MW 280.33, ALogP 2.65, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: BJLUJJZGJBQXIS-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  40729 nM (pChEMBL 4.389999866485596)
Descriptors: MW 440.49, ALogP 2.51, HBA 9, HBD 2, PSA 120.26, QED 0.54
Compound (SMILES): CCN1CCN(C(=S)c2ccc(O)c(OC)c2)CC1
InChIKey: SGSAAABEQAPDHG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.39, ALogP 1.71, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIKey: SONHVPLGNLUBDM-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.89, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: SDBOHTUSWHIFDN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.57, ALogP 4.41, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): CC1CN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC(C)O1
InChIKey: LOOLKABXCMMKJI-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.86, ALogP 3.05, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CN(C)C(CNC(C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIKey: SYENVULNBJTJKD-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  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 391.49, ALogP 4.4, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N=Nc3ccc(N)nc3N)cc2)s1
InChIKey: VCDGNEYCVAHPRG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.45, ALogP 2.62, HBA 10, HBD 3, PSA 161.6, QED 0.56
Compound (SMILES): CCCCOc1ccc(N2C(=O)C(C)CNC2=S)cc1
InChIKey: ZMUCJPMGIGZXTN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 292.4, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCCN(C)C)cccc3c3ccccc23)cc1.Cl
InChIKey: BGQDPVUXPXHTOV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.49, ALogP 4.36, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)ccc1Cl
InChIKey: QOKCJVIMDZJKFH-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 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.87, ALogP 5.95, HBA 6, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1
InChIKey: GDXCTNPDYIIQKV-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.41, ALogP 0.5, HBA 5, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: BBZGGKSPVNRSOC-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 467.66, ALogP 3.54, HBA 7, HBD 1, PSA 79.18, QED 0.65
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: DTTXJQBKPHFCLS-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  10000 nM (pChEMBL 5)
Descriptors: MW 357.3, ALogP 2.62, HBA 7, HBD 1, PSA 95.71, QED 0.75
Compound (SMILES): COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: SHFSMMIREYPMIZ-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 429.59, ALogP 6.72, HBA 4, HBD 0, PSA 21.7, QED 0.33
Compound (SMILES): CNC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F
InChIKey: IDYALEAGQGDBRT-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.27, ALogP 1.19, HBA 5, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): O=C(Sc1nnc(O)nc1O)c1ccccc1
InChIKey: NADNGNYULOPOGE-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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 249.25, ALogP 1.22, HBA 7, HBD 2, PSA 96.2, QED 0.77
Compound (SMILES): Cc1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WMPBSZRFESCTAX-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 362.45, ALogP 1.77, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1
InChIKey: LAPCXENJAVMUJE-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  7650 nM (pChEMBL 5.116000175476074)
Descriptors: MW 403.49, ALogP 1.21, HBA 8, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1CSc1ccc(NC(C)=O)cc1
InChIKey: YPVNLPQODVSIFQ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.66, ALogP 6.71, HBA 5, HBD 2, PSA 70.67, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CC2CCC1C2
InChIKey: DUTDNCVTPKVCGV-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 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 267.73, ALogP 3.85, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2ccccc2[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: OTIGWHFQHFVTPR-UHFFFAOYSA-M
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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.46, ALogP 3.68, HBA 2, HBD 0, PSA 11.53, QED 0.44
Compound (SMILES): CC(C)N1C(=O)CCC1C(=O)N1CCCc2ccccc21
InChIKey: GWKIRELXPGRALN-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.38, ALogP 2.37, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: GPROTOOQVVXZJQ-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 413.42, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(OCC(=O)Nc3nccs3)cc2)[C@@H](O)[C@H]1O
InChIKey: KHIXKIKVTDIEKW-HAXDFEGKSA-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  32280 nM (pChEMBL 4.491000175476074)
Descriptors: MW 512.55, ALogP 0.29, HBA 13, HBD 5, PSA 182.56, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)Cn2cnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIKey: JHQDJFWUHGMJAW-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 Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4820 nM (pChEMBL 5.316999912261963)
Descriptors: MW 496.61, ALogP 5.27, HBA 5, HBD 1, PSA 76.46, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1
InChIKey: ZQIADEYGHBCJQP-UHFFFAOYSA-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 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 337.13, ALogP 2.9, HBA 6, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WCIVQQGYKYYIIF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.56, ALogP 2.29, HBA 4, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): O=c1c2ccccc2[nH]n1-c1ccccc1
InChIKey: CFNJFZDGHGYAMU-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 210.24, ALogP 2.32, HBA 2, HBD 1, PSA 37.79, QED 0.66
Compound (SMILES): Cc1ccccc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccccc1
InChIKey: ITGQQGDYLDLVAU-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.41, ALogP 3.98, HBA 5, HBD 0, PSA 69.67, QED 0.39
Compound (SMILES): COc1ccc2nc3ccccc3[n+]([O-])c2c1
InChIKey: RVYOZHBVNUKELQ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 30848 nM (pChEMBL 4.510000228881836)
Descriptors: MW 226.24, ALogP 2.03, HBA 3, HBD 0, PSA 49.06, QED 0.36
Compound (SMILES): Cc1nc(C(N)=NOC(=O)c2c(-c3ccccc3Cl)noc2C)cs1
InChIKey: VDCZTLLMZMHYOW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.83, ALogP 3.55, HBA 7, HBD 1, PSA 103.6, QED 0.32
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3ccccc3)CC1)C2=O
InChIKey: VCJFHCNTZJFPPV-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  92432 nM (pChEMBL 4.033999919891357)
Descriptors: MW 416.57, ALogP 3.78, HBA 4, HBD 0, PSA 31.72, QED 0.57
Compound (SMILES): S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: AEEZWHXVVXFVAD-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 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 362.46, ALogP 2.78, HBA 5, HBD 1, PSA 66.3, QED 0.41
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1)Cc1ccccc1
InChIKey: AUDOQLDDBJTXAU-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 547.77, ALogP 5.85, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1
InChIKey: IKYVIWYQJUEVSB-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 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.51, ALogP 3.58, HBA 5, HBD 0, PSA 65.16, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YGOHFPHQIPLOPO-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.54, ALogP 1.98, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1
InChIKey: RCVLGGAMDXEKII-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1
InChIKey: YSQHZEBDGAQEKU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7720 nM (pChEMBL 5.111999988555908)
Descriptors: MW 527.69, ALogP 1.46, HBA 7, HBD 0, PSA 104.3, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1.[Cl-]
InChIKey: QOPNBGVTLMPSKY-UHFFFAOYSA-M
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 13703 nM (pChEMBL 4.860000133514404)
Descriptors: MW 378.64, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)NCCCNC(=O)OC(C)(C)C)c2C1
InChIKey: IMWWYBXJHRRFNF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  24300 nM (pChEMBL 4.613999843597412)
Descriptors: MW 392.54, ALogP 3.6, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(-c2cccs2)cc1
InChIKey: ZRZZSOIFQQARDE-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.82, ALogP 5.02, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIKey: PVEHXQZUOGFZJL-FAJRIDIVSA-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 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 667.82, ALogP 6.31, HBA 5, HBD 3, PSA 111.73, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XEOFTODUMOLQCC-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  4331 nM (pChEMBL 5.36299991607666)
Descriptors: MW 479.62, ALogP 3.81, HBA 5, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): Clc1nss/c1=N\c1nncs1
InChIKey: ZHOOKWSKEFQZOG-CLTKARDFSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 236.73, ALogP 1.94, HBA 7, HBD 0, PSA 51.03, QED 0.71
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: LDOHZDOHEXMHJA-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 541.72, ALogP 5.16, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): C(/C=C/c1ccccn1)=C\c1ccccc1
InChIKey: NJCSDLLKYWVORU-ZVSIBQGLSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 78130 nM (pChEMBL 4.110000133514404)
Descriptors: MW 207.28, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CC(C)NC(=S)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: WNECVUMKRSBMNN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.48, ALogP 4.39, HBA 3, HBD 1, PSA 26.19, QED 0.68
Compound (SMILES): CN(CCCC(=O)O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FLSBHQJVJRJLRN-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 tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 342.36, ALogP 4.31, HBA 6, HBD 1, PSA 108.4, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1cccs1
InChIKey: RHLXTHBSUAIJAX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.86, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: STXBGMKUNATKKF-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  11895 nM (pChEMBL 4.925000190734863)
Descriptors: MW 352.31, ALogP 1.25, HBA 7, HBD 2, PSA 132.05, QED 0.54
Compound (SMILES): Cl.O=C(Cn1cnnc1)c1ccc(O)c(O)c1
InChIKey: HOTXLEIGKOPBBM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.2, ALogP 0.57, HBA 6, HBD 2, PSA 88.24, QED 0.58
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)Cc2ccccc2)n1
InChIKey: GMJLEYRGBATRDA-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
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: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(C2CC2)cc1
InChIKey: KGXHYJOGKJPEBO-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 315.76, ALogP 4.17, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1
InChIKey: YMJQAWBOQYYFSB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 2.56, HBA 4, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12
InChIKey: SIRZRVRTEBUOAK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 400.29, ALogP 2.45, HBA 4, HBD 0, PSA 70.05, QED 0.78
Compound (SMILES): Cc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: MBKSCGSOCYPGBV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 258.31, ALogP 2, HBA 5, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIKey: IZWWOHRTZCJVGW-JMIUGGIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 451.88, ALogP 6.22, HBA 4, HBD 1, PSA 79.55, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1
InChIKey: RUHJJAHVLMSUIA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 349.44, ALogP 3.02, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): c1ccc(-c2cc3ccccc3cn2)cc1
InChIKey: RBJOTRVJJWIIER-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 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NUVDRZPNHCKDBZ-CPNJWEJPSA-N
Target: Acylamino-acid-releasing enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P13798
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: APEH Assay Panel member description: Inhibition of N-acylaminoacyl-peptide hydrolase (APEH) (anti-target)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.46, ALogP 3.2, HBA 6, HBD 0, PSA 97, QED 0.47
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)Sc1ccccc1
InChIKey: ZLXPZPKHJBFPMB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.31, ALogP 4.18, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1
InChIKey: AVLBVROSKDFCEM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.86, ALogP 4, HBA 7, HBD 2, PSA 88.24, QED 0.38
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: QGQUXQWKEYNILQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 433.85, ALogP 3.19, HBA 7, HBD 1, PSA 111.01, QED 0.42
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: CKBNRZCPFRLDPR-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67399 nM (pChEMBL 4.171000003814697)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3ccc(C(=O)NCCN(Cc4ccccc4)C(C)C)cc3C2)cc1
InChIKey: RVHXVZKUNBAYDT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Cc2ccccc2)cc1
InChIKey: RAMOYFHQPOBOAT-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 365.82, ALogP 4.88, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1
InChIKey: GQRZZZOOJQRQBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 3.58, HBA 5, HBD 0, PSA 68.31, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
InChIKey: WPFBKWSAENHZEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.35, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIKey: GPQAMKRDGHYJDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.29, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): O=C(c1ccccc1)C1OC1C(=O)c1ccccc1
InChIKey: ADFLDJCSCJHDEY-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  2840 nM (pChEMBL 5.546999931335449)
Descriptors: MW 252.27, ALogP 2.52, HBA 3, HBD 0, PSA 46.67, QED 0.62
Compound (SMILES): C(=Cc1c[nH]c2ccccc12)c1ccc2ccccc2n1
InChIKey: XBSNGDJJHAYDLC-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=c1s[nH]c2ccccc12
InChIKey: DPBKQJOOSMJCFX-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)nc(O)c2c1C
InChIKey: HOWQCAUYORZQFB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.9, ALogP 4.1, HBA 7, HBD 3, PSA 112.41, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1
InChIKey: BIAWRQJFFNQNFC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 279.3, ALogP 3.64, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): CC1(C)Oc2ccc([N+](=O)[O-])cc2O1
InChIKey: XCEHELWIDYNWCU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.17, ALogP 2.1, HBA 4, HBD 0, PSA 61.6, QED 0.51
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O
InChIKey: WAHMXQPZUFFUBT-SXGWCWSVSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.42, ALogP 3.55, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): C(=NOCCc1ccccc1)c1cccnc1
InChIKey: JCVYFJONAJNXEU-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 agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 9535 nM (pChEMBL 5.019999980926514)
Descriptors: MW 226.28, ALogP 2.67, HBA 3, HBD 0, PSA 34.48, QED 0.45
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: UHTHTRKDRDVHLD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 513.67, ALogP 1.15, HBA 9, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: LAQGRWPEOFXCKF-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.75, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccccc1
InChIKey: PJCOVHFYAIBIBN-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 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.23, ALogP 3.31, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: XTGSAFBBNCNNMI-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 574.54, ALogP 4.58, HBA 5, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Br.NCCc1cc(O)c(O)cc1O
InChIKey: MLACDGUOKDOLGC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): Cc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C
InChIKey: RFNALUUJDJPIET-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 293.37, ALogP 3.85, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIKey: NQAXYXKWUOWLNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 479.56, ALogP 5.19, HBA 8, HBD 1, PSA 81.41, QED 0.34