lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccccc2)cc1
InChIKey: CJWNCGFQSIAFQW-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 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_Set4. (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 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 = 42300 nM (pChEMBL 4.369999885559082)
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 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 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 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 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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89179 nM (pChEMBL 4.050000190734863)
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: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
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: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
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: 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 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 273.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.84
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 counterscreen. (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): Cl.O=C(CN1CCCc2ccccc21)c1ccc(O)c(O)c1
InChIKey: DJQHSECHSDBICZ-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 = 39300 nM (pChEMBL 4.409999847412109)
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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  4900 nM (pChEMBL 5.309999942779541)
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 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 = 13300 nM (pChEMBL 4.880000114440918)
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: 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 3. (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): 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: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 766.86, ALogP 0.24, HBA 11, HBD 10, PSA 303.48, QED 0.06
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 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 = 6300 nM (pChEMBL 5.199999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 10000 nM (pChEMBL 5)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2680 nM (pChEMBL 5.572000026702881)
Descriptors: MW 374.21, ALogP 3.21, HBA 5, HBD 1, PSA 101.67, QED 0.49
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 confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 306.41, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccccc2)c1Cl
InChIKey: HXNIOASGZNEFKP-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 337.84, ALogP 2.1, HBA 4, HBD 3, PSA 71.31, QED 0.35
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: 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 = 35400 nM (pChEMBL 4.449999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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 3: (1) The TRPV4 inhibitory activity was measured using CHO-K1 cells stably expressing human TRPV4 (hTRPV4/CHO cells). (2) Frozen cells were thawed and subcultured with the medium (MEM-α, 10% FBS, 200 mmol/L Glutamine, 50 unit/mL penicillin, 50 μg/mL streptomycin, 1 mg/mL G418). (3) The 96-well plates which hTRPV4/CHO cells were seeded at densities of 2×10^4 cells/well in the culture medium and cultured in a CO2 incubator in the presence of 5% CO2 at 37° C. for 24 h was used as assay plates. (4) The assay plate was washed with assay buffer (Hanks, 1 mol/L HEPES, 250 mmol/L probenecid, pH7.4). (5) Fluo-3, fluorescent dye for Ca influx assay 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 conc.; 5 μmmol/L Fluo-3). (6) The assay plate was washed with the assay buffer, and the buffer was remained at 30 μL/well. Then the assay plate was incubated for 10 min at 37° C. (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 FDSS 3000 (Hamamatsu Photonics). (8) 50 μL of 4α-PDD solution (concluding 0.1% Pluronic F-127) was applied to each well of assay plate and mixed. (9) The fluorescent intensity was measured by FDSS 3000 for 8 min from the point of time addition the compound solution, at Ex 480 nm, Em 540 nm wavelength.
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.53, ALogP 4.44, HBA 4, HBD 1, PSA 46.5, QED 0.63
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: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 9487 nM (pChEMBL 5.0229997634887695)
Descriptors: MW 520.53, ALogP 0.52, HBA 11, HBD 3, PSA 165.89, QED 0.27
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 Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5275 nM (pChEMBL 5.28000020980835)
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: 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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
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: 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 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)c(OC)c1
InChIKey: VWDKUGZCWAXSKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
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: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 26800 nM (pChEMBL 4.570000171661377)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
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), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
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: 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 = 10655 nM (pChEMBL 4.96999979019165)
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 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 = 1122.02 nM (pChEMBL 5.949999809265137)
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: 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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 277.35, ALogP 4.21, HBA 3, HBD 0, PSA 22, QED 0.51
Compound (SMILES): CC(C)(C)C1(C)Oc2cccc(O)c2O1
InChIKey: QKBYZSNVIUNUAD-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 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: 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 = 46240 nM (pChEMBL 4.329999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (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): CC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JXSIHKBQOQHZGF-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 = 660 nM (pChEMBL 6.179999828338623)
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: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.4, ALogP 2.83, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: CWCONWVXCVKDSF-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3884 nM (pChEMBL 5.410999774932861)
Descriptors: MW 417.87, ALogP 4.16, HBA 5, HBD 0, PSA 80.75, QED 0.47
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. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  48820 nM (pChEMBL 4.310999870300293)
Descriptors: MW 727.91, ALogP 3.86, HBA 6, HBD 2, PSA 113.5, QED 0.19
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: SBFAEXIVVNAVTH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-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 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 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1Cl)c1cccnc1
InChIKey: JJEXYTGDQNIOLN-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 > 92455 nM (pChEMBL 4.033999919891357)
Descriptors: MW 334.88, ALogP 3.74, HBA 3, HBD 2, PSA 40.52, QED 0.5
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: 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 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2CC1C
InChIKey: WCQNLRHGMOYRDU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: IDGTWRDUXOOGGJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  4076.65 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34840 nM (pChEMBL 4.458000183105469)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89191 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.52, ALogP 6.18, HBA 3, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1ccccc1
InChIKey: RXRSFFJGDGLJIJ-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: KKNJFFIJQYMFAF-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 396.28, ALogP 5.64, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC
InChIKey: FPBACZXPMOEEHU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CCC(=S)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: VEBURELTIZVSQL-BTJKTKAUSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.55, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl
InChIKey: GCCBUYICDHCAMT-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.66, ALogP 3.8, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: VLGSSKKQYCWNRX-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 515.68, ALogP 4.96, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: KHZUAMJYYMJLCV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CCOCCCn1cnc2c3ccc(OC)cc3nc-2c1O
InChIKey: WESXUSXALICULW-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.35, ALogP 2.68, HBA 6, HBD 1, PSA 69.4, QED 0.71
Compound (SMILES): OC(c1nc2cc(F)ccc2[nH]1)C(O)c1nc2cc(F)ccc2[nH]1
InChIKey: GATVUWZGDBORAV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.29, ALogP 2.48, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CC12CCC(C[N+](C)(C)C1)C2(C)C.[I-]
InChIKey: WTCYLTWABCZDFF-UHFFFAOYSA-M
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 = 5619 nM (pChEMBL 5.25)
Descriptors: MW 182.33, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccc(OC)cc1
InChIKey: NJVBRKXLHFSWML-MOSHPQCFSA-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 < 39.1 nM (pChEMBL 7.4079999923706055)
Descriptors: MW 436.49, ALogP 3.96, HBA 8, HBD 1, PSA 93.12, QED 0.46
Compound (SMILES): [O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: SQFOKZCBFNORNB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 231.68, ALogP 3.6, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): C=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIKey: PLDRRKIEDNGMOB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.32, ALogP 2.07, HBA 5, HBD 1, PSA 73.63, QED 0.31
Compound (SMILES): CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: CBWCIYAAMGAWQK-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 426.56, ALogP 3.86, HBA 5, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: YXWKIWOKIYMBMA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COc1cc(C(=S)NCc2ccc(Cl)c(C)c2)ccc1O
InChIKey: CKEKTBXVLBSIMQ-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.83, ALogP 3.83, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
InChIKey: NYUGHYQZPZKFGJ-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: DEXCOBKOWPYHFL-FNCQTZNRSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49760 nM (pChEMBL 4.302999973297119)
Descriptors: MW 334.42, ALogP 2.96, HBA 4, HBD 0, PSA 68.28, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1Cl
InChIKey: AVHNDFXYFWDMKS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 425.85, ALogP 2.5, HBA 7, HBD 3, PSA 130.76, QED 0.53
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-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 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIKey: VDHQZNZEOFTUJI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5600.83 nM (pChEMBL 5.251999855041504)
Descriptors: MW 384.55, ALogP 3.69, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1F
InChIKey: YZVKVKVJBGGHMZ-UHFFFAOYSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 29282 nM (pChEMBL 4.53000020980835)
Descriptors: MW 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RXXIZKWGZYFLCL-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 503.66, ALogP 7.13, HBA 6, HBD 0, PSA 40.16, QED 0.24
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1
InChIKey: IZKPDLACVBPOLR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 521.73, ALogP 5.1, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C)c1C
InChIKey: WBOGFZDTCIQHSX-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 181.24, ALogP 2.12, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: KDXAINLFGGDJHN-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1
InChIKey: LLIRXQAXVRDZLT-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.62, ALogP 4.18, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: YXWIDPAKPFDLLL-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 = 3009 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIKey: ZOQZGQSWXPWHHR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 427.55, ALogP 4.05, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: FWDOQXWBHGKWRK-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 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2F)c1O
InChIKey: IUEFYIIYHYEQMM-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66