lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: KOPLLQHAISVLGG-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 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2ccccc2)cc1
InChIKey: WCNWGJXFJDMLIO-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 = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.37, ALogP 3.47, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc(CN3CCCC3)on2)cc1Cl
InChIKey: DCSJBCVAMGVRDY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 365.82, ALogP 3.19, HBA 6, HBD 1, PSA 76.83, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: FNTSFFPZWGZOQW-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 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): N#Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: ALNOHXHHABYTFA-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.33, ALogP 1.73, HBA 6, HBD 1, PSA 101.77, QED 0.78
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccccc2)cc1
InChIKey: CJWNCGFQSIAFQW-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 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 269.37, ALogP 3.77, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: NEWSIJKERMBALI-JHVQVYJZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6792 nM (pChEMBL 5.170000076293945)
Descriptors: MW 496.59, ALogP 1.54, HBA 8, HBD 1, PSA 95.86, QED 0.48
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-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 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: GOZICDMIRLMSPJ-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 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 485.03, ALogP 2.91, HBA 6, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): CNC(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: NEUAPJDYFGGERK-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 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZLJCFEHKTHXYOP-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 = 26140 nM (pChEMBL 4.579999923706055)
Descriptors: MW 399.56, ALogP 6.71, HBA 3, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccccc2)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: CNTLZAQKZNARDW-VWLOTQADSA-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 493.53, ALogP 5.86, HBA 5, HBD 1, PSA 53.93, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)c1
InChIKey: PUSVHUHXOQIVKH-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 373.37, ALogP 4.33, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): COc1cc(C(=S)NCc2ccccc2)ccc1O
InChIKey: LFFGKJXHHKQPCF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 273.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccc(OCCOc2ccccc2)c([N+](=O)[O-])n1
InChIKey: NIYZOMKRAISURD-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): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.28, ALogP 2.76, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F
InChIKey: UZIJVCHJJSDCHH-XPIFUUQGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 474.49, ALogP 4.59, HBA 6, HBD 1, PSA 108.5, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1
InChIKey: LWAMRPSNUXYBFU-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 = 975.67 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.7, ALogP 5.35, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cc1ccc(OCc2cccc(COc3ccc(C)nc3[N+](=O)[O-])c2)c([N+](=O)[O-])n1
InChIKey: BCCDCMIBOWXCQW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.39, ALogP 4.07, HBA 8, HBD 0, PSA 130.52, QED 0.4
Compound (SMILES): Cl.O=C(CN1CCCc2ccccc21)c1ccc(O)c(O)c1
InChIKey: DJQHSECHSDBICZ-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 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 283.33, ALogP 2.73, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: HSUPYJLOPVBTGR-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  5420 nM (pChEMBL 5.265999794006348)
Descriptors: MW 471.61, ALogP 3.85, HBA 7, HBD 2, PSA 104.29, QED 0.38
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccncc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: NSERVXSNVYYJSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.54, ALogP 3.48, HBA 6, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)n2)cc1
InChIKey: GERMPJNUXLBCOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 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 505.58, ALogP 4.78, HBA 10, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1
InChIKey: YKHXVYDUGDVRSM-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIKey: UBUDFCOJUVSSHV-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 223.66, ALogP 2.28, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC(C)C[C@@H](CNCC(=O)[C@H](CC(=O)O)NC(=O)c1nc[nH]c1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIKey: PWTRVUJMVBOJEV-NATPOTRJSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 766.86, ALogP 0.24, HBA 11, HBD 10, PSA 303.48, QED 0.06
Compound (SMILES): Cc1c(NC(=O)C23CC4CC(CC(C)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIKey: GIQAEFHRBOMOMH-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 379.5, ALogP 4.03, HBA 4, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): COC1=C(N)C(=O)c2nc(C)ccc2C1=O
InChIKey: FKAAKWCKLUDXOB-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 218.21, ALogP 0.59, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): Cc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C)c1
InChIKey: FTBCLYYXSASADP-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 390.51, ALogP 5.2, HBA 6, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RQUCMIANFRTAJB-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  1520 nM (pChEMBL 5.817999839782715)
Descriptors: MW 374.21, ALogP 3.21, HBA 5, HBD 1, PSA 101.67, QED 0.49
Compound (SMILES): O=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: NGURGWSGLCJUBA-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 = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.34, ALogP 2.26, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): CC(C)CCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: URRJONRMMQWJTA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 20620 nM (pChEMBL 4.690000057220459)
Descriptors: MW 414.46, ALogP 1.43, HBA 7, HBD 2, PSA 119.65, QED 0.71
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-RASJINCSSA-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 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 667.82, ALogP 6.31, HBA 5, HBD 3, PSA 111.73, QED 0.08
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2F)cc1
InChIKey: AHUPYEPXBZRLNB-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as inhibition of iodide uptake using NaI after 1 hr by arsenic/cerium sandell-Kolthoff method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.38, ALogP 3.21, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)c(NC3CCCCC3)n2c1
InChIKey: MSAMYZZCDZWSEE-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 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 306.41, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): c1ccc2sc(N3CCNCC3)nc2c1
InChIKey: LLQMZXMBCQNMJV-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  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccccc2)c1Cl
InChIKey: HXNIOASGZNEFKP-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 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 337.84, ALogP 2.1, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): CCCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: ILELEONWYWOIOY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 376.42, ALogP 5.07, HBA 5, HBD 2, PSA 93.19, QED 0.46
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2ccc(N(C)C)cc2)c1.[Cl-]
InChIKey: UNOBIAWNMRIUEH-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 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.36, ALogP 1.99, HBA 2, HBD 1, PSA 36.22, QED 0.86
Compound (SMILES): Cc1cccc2cccnc12
InChIKey: JRLTTZUODKEYDH-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIKey: WXVSEVMFXFCFKU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 558.45, ALogP -1.8, HBA 16, HBD 0, PSA 210.4, QED 0.18
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-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 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIKey: ZMJGZFHHWVBRPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition Assay: Test Example 1: (1) The TRPV4 inhibitory activity was measured using CHO-K1 cells stably expressing human TRPV4 (hTRPV4/CHO cells). (2) In the day before the experimental day, frozen cell were thawed and washed with the culture medium (MEM-α, 10% FBS, 2 mmol/L GlutaMax, 50 unit Penicillin, 50 μg/mL Streptomycin). Then cells were suspended in the culture medium. (3) The 384-well plates which hTRPV4/CHO cells were seeded at densities of 4000 cells/well in the culture medium and cultured in a CO2 incubator in the presence of 5% CO2 at 37° C. for overnight was used as assay plates. (4) The assay plate was washed with assay buffer (Hanks, 20 mmol/L HEPES, 2.5 mmol/L probenecid, pH7.4), and the buffer were remained at 20 μL/well. (5) 10 μl of dye loading buffer (9 μmol/L Fluo 4-AM, 0.09% Pluronic F-127/assay buffer) was added to each well, then the assay plate was incubated in a CO2 incubator in the presence of 5% CO2 at 37° C. for one hour. (final 3 μmol/L Fluo4-AM). (6) The assay plate was washed with the assay buffer, and the buffers were remained at 20 μL/well. Then the assay plate was incubated for 10 min at room temperature. (7) Diluted compound solution was dispensed to each well in the compound plate, and mixed with built-in Pipette and Mixer of the Fluorescence analysis system FLIPR TETRA (Molecular devices). (8) After incubation for 5 min, 20 μL of 4α-PDD solution were applied to each well of assay plate and mixed with the FLIPR TETRA. (final 1 Î¼mol/L 4α-PDD). (9) The fluorescent intensity was measured with FLIPR TETRA system for 10 min from the point of time addition the compound solution, at Ex 470-495 nm, Em 515-575 nm wavelength.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.53, ALogP 4.44, HBA 4, HBD 1, PSA 46.5, QED 0.63
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2
InChIKey: BHTZDPAYXHVYJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.3, ALogP 3.46, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24
InChIKey: ZZZYHIMVKOHVIH-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 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.53, ALogP 0.52, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): CC1(O)CCN2C(=O)CCc3cccc1c32
InChIKey: FHMNDLFMEHZYLO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 217.27, ALogP 1.58, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIKey: WGISVRVYQCZWOR-SFQUDFHCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4441 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.34, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CN(C)CCC(=O)C(Cc1ccccc1)c1ccccc1.Cl
InChIKey: RBUZBRMFALWQMK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#Cc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: XQEDKYZZOOXEPS-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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nc(N)cc(O)n2)cc1
InChIKey: HFAJTLULPCTUHP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.31, ALogP 1.93, HBA 6, HBD 2, PSA 95.82, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)c(OC)c1
InChIKey: VWDKUGZCWAXSKR-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 583.49, ALogP 2.76, HBA 9, HBD 1, PSA 93.34, QED 0.3
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccccc1Cl
InChIKey: QEYPLJNCGQVHSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.73, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): O=C1/C(=C\c2cccs2)CCC/C1=C/c1cccs1
InChIKey: KHXBULXCCPIELT-MIMPSMLTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.42, ALogP 5.03, HBA 3, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1C
InChIKey: XEVQENNECUUZLS-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 303.75, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: ZTQKEMNNVAAFQD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.32, ALogP 3.42, HBA 5, HBD 1, PSA 93.83, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc2ccccc2c1
InChIKey: IJUXICAHHHJXOE-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 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 277.35, ALogP 4.21, HBA 3, HBD 0, PSA 22, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3)CC2)c1
InChIKey: RXUYAGWIRXJDRE-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 = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.47, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CC(C)(C)C1(C)Oc2cccc(O)c2O1
InChIKey: QKBYZSNVIUNUAD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.93, HBA 3, HBD 1, PSA 38.69, QED 0.71
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: LFTNOEYGIHEEAQ-YVLHZVERSA-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 = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.56, ALogP 3.06, HBA 8, HBD 1, PSA 110.21, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: HALMNKNJZDZIBI-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 492.65, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCN1C(=O)Oc1ccccc1
InChIKey: SHEOUYHHARMETL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.34, ALogP 3.43, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JXSIHKBQOQHZGF-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 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 507.7, ALogP 4.93, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1
InChIKey: MFWYYWOINJHALU-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 2.83, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)/C=C/c1ccccc1
InChIKey: HYXWLPXQBCAWFX-VAWYXSNFSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 396.42, ALogP 3.16, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: CWCONWVXCVKDSF-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  3170 nM (pChEMBL 5.499000072479248)
Descriptors: MW 417.87, ALogP 4.16, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): NN=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: QBGMRRUHCFHZLC-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  25500 nM (pChEMBL 4.5929999351501465)
Descriptors: MW 354.41, ALogP 3.56, HBA 4, HBD 1, PSA 72.52, QED 0.44
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: HLNYIAPJLJSOQM-QRIZJJBVSA-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_Set2. (Class of assay: confirmatory) 
Measurement: AC50  6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 727.91, ALogP 3.86, HBA 6, HBD 2, PSA 113.5, QED 0.19
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIKey: ROBHHYSNDOXLHA-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 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1
InChIKey: BWDXXFYLFJLISK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 518.58, ALogP 3.83, HBA 6, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: SBFAEXIVVNAVTH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KIOPZTQYNSVELJ-XYOKQWHBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)cc1
InChIKey: VZSURWHCPGGGJQ-DICXZTSXSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.52, ALogP 4.1, HBA 6, HBD 2, PSA 98.25, QED 0.37
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1Cl)c1cccnc1
InChIKey: JJEXYTGDQNIOLN-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  33.3 nM (pChEMBL 7.478000164031982)
Descriptors: MW 334.88, ALogP 3.74, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)s1
InChIKey: CXTKLJSFJQGFET-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 313.79, ALogP 4.66, HBA 5, HBD 0, PSA 60.21, QED 0.47
Compound (SMILES): CCCN(CC)c1[nH]cnc2nncc1-2
InChIKey: HQOIQJUEUICXQW-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  9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 205.26, ALogP 1.54, HBA 4, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2
InChIKey: AVADCSIAVBNFKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92365 nM (pChEMBL 4.033999919891357)
Descriptors: MW 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): Cc1ccncc1/N=c1\ssnc1Cl
InChIKey: FNBMOGFHMKPSFP-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 243.74, ALogP 2.79, HBA 5, HBD 0, PSA 38.14, QED 0.72
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2CC1C
InChIKey: WCQNLRHGMOYRDU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): CCc1c(O)n(-c2ccccc2C)c(SCC(=O)Nc2ccccc2OC)nc1=O
InChIKey: IULZKNJUUBQLMT-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 425.51, ALogP 3.55, HBA 7, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc2n(C)c1=O
InChIKey: XDRSQGRLJAXLTH-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 464.93, ALogP 0.88, HBA 7, HBD 2, PSA 119.27, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: IDGTWRDUXOOGGJ-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 = 4216 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIKey: YDOGHLZRPJOCGH-CVOVJSDASA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 681.83, ALogP 5.35, HBA 7, HBD 3, PSA 134.27, QED 0.21
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-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 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1
InChIKey: HQDXGLXETMQWFK-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 > 30020 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.52, ALogP 6.18, HBA 3, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: XZRPLHHRCXYIGK-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 = 22270 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.72, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1ccccc1
InChIKey: RXRSFFJGDGLJIJ-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 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53