lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XRXVGTRBMNTJPS-LZJOCLMNSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 26680 nM (pChEMBL 4.570000171661377)
Descriptors: MW 514.05, ALogP 1.78, HBA 8, HBD 1, PSA 117.86, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(O)c2)cs1
InChIKey: XDFCZFFZMNLHIS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.44, ALogP 3.7, HBA 6, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(C2CCCCC2)c1
InChIKey: JXGVRKOUPGWANZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8095 nM (pChEMBL 5.090000152587891)
Descriptors: MW 221.26, ALogP 3.35, HBA 3, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIKey: WKDWBHSVCCUSLS-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 490.97, ALogP 5.15, HBA 6, HBD 0, PSA 83.47, QED 0.36
Compound (SMILES): COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1O
InChIKey: HNPAUHGGUIWVHL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 384.34, ALogP 2.47, HBA 8, HBD 1, PSA 92.68, QED 0.81
Compound (SMILES): COc1ccc(Cc2c(C(C)(C)C)nc3ccc(Cl)cn23)c(C)c1
InChIKey: SEDGLMOQZHOEJZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 342.87, ALogP 5.19, HBA 3, HBD 0, PSA 26.53, QED 0.65
Compound (SMILES): O=CN1CCc2c([nH]c3ccccc23)C1c1cccc2cccnc12
InChIKey: GFGHEWIJVIJRTN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone Pan-PPAR Green from human GST-tagged PPARgamma-LBD by TR-FRET assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.39, ALogP 3.82, HBA 2, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): CC(C)(CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIKey: IREDXANSJDRFTR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 720.46, ALogP 8.45, HBA 6, HBD 4, PSA 132.8, QED 0.13
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: NHDLAUKETGEFCG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54698 nM (pChEMBL 4.26200008392334)
Descriptors: MW 515.4, ALogP 5.18, HBA 4, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: MAJBLWWTLCZSQT-BLZYYQICSA-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 448.52, ALogP 2.87, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): CSc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1
InChIKey: DLKZYRDBYFWFQG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 410.58, ALogP 4.69, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(C)=O
InChIKey: JKTOIRNXHNUEEU-HTYURNGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.48, ALogP -0.2, HBA 12, HBD 2, PSA 151.57, QED 0.2
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: GEXONMIUVXRBLQ-MDWZMJQESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 480.62, ALogP 4.15, HBA 7, HBD 0, PSA 59.31, QED 0.36
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3F)cc2)cc1
InChIKey: HMGQQIPUYPURGJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 363.43, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: YHYWLFQRDBJDRQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  100 nM (pChEMBL 7)
Descriptors: MW 435.5, ALogP 2.47, HBA 4, HBD 3, PSA 80.47, QED 0.58
Compound (SMILES): Cl.c1ccc(C2CNCCc3ccccc32)cc1
InChIKey: LZBVNUZIFAKAQI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3356 nM (pChEMBL 5.46999979019165)
Descriptors: MW 223.32, ALogP 2.96, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)OCC#CCOC(=O)Nc1ccccc1Cl
InChIKey: HXPBTWGINPGHPR-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.23, ALogP 4.79, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Cc1nc(N)sc1-c1ccccc1
InChIKey: XSTQXTKOICQHDC-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  71920 nM (pChEMBL 4.14300012588501)
Descriptors: MW 190.27, ALogP 2.7, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])NC(=O)NC1C
InChIKey: AZNQSBZBINNAEO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.77, ALogP 1.92, HBA 7, HBD 2, PSA 136.87, QED 0.42
Compound (SMILES): COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1
InChIKey: VWHHSCPMKPKYAE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 496.53, ALogP 2.54, HBA 9, HBD 1, PSA 122.13, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SOGCLGQZQLUWNI-UFFVCSGVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 303.29, ALogP 4.63, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: IFQMMWSVZBMUIB-RSAXXLAASA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 485.51, ALogP 3.13, HBA 4, HBD 3, PSA 80.47, QED 0.52
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)NCC4CCCO4)nc32)cc1
InChIKey: CFEGZGPKCHUVBE-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 478.62, ALogP 3.7, HBA 10, HBD 2, PSA 98.5, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIKey: KPUREKXXPHOJQT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.33, ALogP 1.12, HBA 7, HBD 0, PSA 128.49, QED 0.35
Compound (SMILES): CC(C1SC(=S)NC1=O)C1SC(=S)NC1=O
InChIKey: CAXCSMMWQXAWSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 292.43, ALogP 0.66, HBA 6, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC(C)[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: WOPDUENCQGHJSY-VQIWEWKSSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.59, ALogP 4.57, HBA 4, HBD 2, PSA 70.13, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1O
InChIKey: PMENVUPYEUQJGQ-ZRDIBKRKSA-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  65690 nM (pChEMBL 4.183000087738037)
Descriptors: MW 522.56, ALogP 2.13, HBA 9, HBD 3, PSA 156.95, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): COc1cccc(CNc2nc(NCc3ccccc3)nc3ccsc23)c1
InChIKey: WSNJILXVODZQKS-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 376.49, ALogP 4.92, HBA 6, HBD 2, PSA 59.07, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: VNFLAUPKYSXJGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.58, ALogP 3.56, HBA 8, HBD 1, PSA 71.98, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1ccccc1C)CC2
InChIKey: DBGAIPJYLZULPQ-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 357.48, ALogP 3.69, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4)ccc3[nH]2)cc1)c1ccccc1
InChIKey: HNFDASCPIUGCNQ-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Binding affinity to Plasmodium falciparum SUB1 using KLVSADNIDIS peptide as substrate by FRET assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.48, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: RSBOIRZRNUJSKP-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  12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 431.54, ALogP 1.32, HBA 7, HBD 2, PSA 121.88, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N(C)C)cc2)cn2c(-c3ccc(F)cc3)cnc12
InChIKey: AKHKMYWFQIREIE-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 > 9912 nM (pChEMBL 5.004000186920166)
Descriptors: MW 388.45, ALogP 4.83, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: CUSMSBFNEHNGNQ-MRJKTFCFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 22090 nM (pChEMBL 4.659999847412109)
Descriptors: MW 521.66, ALogP 3.73, HBA 8, HBD 1, PSA 92.95, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc2c(c1)C(=O)C(=Cc1ncc([N+](=O)[O-])n1C)C2.O=S(=O)(O)O
InChIKey: QCDIRNSCHKOUIQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.38, ALogP 2.09, HBA 7, HBD 0, PSA 90.5, QED 0.45
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(COc3cccc(C)c3)o2)n1
InChIKey: AESZUZOUCCXXSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.42, ALogP 3.4, HBA 7, HBD 1, PSA 94.32, QED 0.68
Compound (SMILES): CC[C@@H]1CCC[C@@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C/C=C(C)/C(OC)=C\C(=O)N(C)C([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
InChIKey: VXNKUFHPWIHJDR-DBQYUIAISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 17.14 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1059.4
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: LXQCWWACDWBRQA-RSAXXLAASA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 462.93, ALogP 3.17, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)C=NOCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: GRPXDTMSXYAPQG-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8663 nM (pChEMBL 5.061999797821045)
Descriptors: MW 339.4, ALogP 3.19, HBA 4, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChIKey: DFBKLUNHFCTMDC-PICURKEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: IC50 = 6885 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4cc(Br)ccc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: LSDMOAKUYGTQAJ-NTISSMGPSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 471.4, ALogP 3.86, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(c1nc(C(F)(F)F)[nH]c1-c1ccccc1)N1CCc2ccccc2C1
InChIKey: FCSLILHEGJBREI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9848 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.36, ALogP 4.29, HBA 2, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2nnnn2-c2ccc3c(c2)OCCO3)C2CC2)CC1
InChIKey: GQCTZPDRDMYTLZ-QPJJXVBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92342 nM (pChEMBL 4.034999847412109)
Descriptors: MW 458.57, ALogP 3.22, HBA 8, HBD 0, PSA 68.54, QED 0.54
Compound (SMILES): O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1
InChIKey: IBCBDMODPBZCBG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 3.1, HBA 7, HBD 0, PSA 77.74, QED 0.51
Compound (SMILES): NC(c1csc(Nc2nncc3ccccc23)n1)c1ccccc1Cl
InChIKey: GCRYBPRWBPKFMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.87, ALogP 4.53, HBA 6, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIKey: NYVJANXBMBAWNL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 306.45, ALogP 2.42, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3
InChIKey: YGWIIIVWDASCOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 2281 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.45, ALogP 2.33, HBA 6, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): CCOc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIKey: XCYCJVWFZIOWKE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 323.38, ALogP 3.82, HBA 5, HBD 1, PSA 75.01, QED 0.79
Compound (SMILES): CC1CN=C(NCCc2ccccc2)S1
InChIKey: CGXLCYZPSOHWJJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.34, ALogP 2.31, HBA 3, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCCn1c(O)cc(=O)nc1SCC(=O)N1CCc2ccccc2C1
InChIKey: AUJXPCBATNSNMV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 12414 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.45, ALogP 2.04, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cc2ccccc2c(O)c1O
InChIKey: MAPFDDLIANARRO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  7790 nM (pChEMBL 5.107999801635742)
Descriptors: MW 205.17, ALogP 2.16, HBA 4, HBD 2, PSA 83.6, QED 0.42
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1
InChIKey: NMCJETZKGWJXKW-CMDGGOBGSA-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 258.37, ALogP 2.17, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): C[C@H](CN1CCC(n2nnc3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: MISYDOKFJFSDCZ-GMUIIQOCSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 413.53, ALogP 4.04, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIKey: FTWODCXGJFVEPI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 431.47, ALogP 2.98, HBA 7, HBD 2, PSA 119.76, QED 0.56
Compound (SMILES): CCCCCC(=O)OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1
InChIKey: GWMXHGOBZCDQBH-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  7220 nM (pChEMBL 5.140999794006348)
Descriptors: MW 342.44, ALogP 4.26, HBA 4, HBD 0, PSA 60.44, QED 0.55
Compound (SMILES): Nc1cc(SCc2ccc(Cl)cc2Cl)ncn1
InChIKey: IMGZKXLOKPDBDI-UHFFFAOYSA-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 286.19, ALogP 3.66, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Fc1cccc(Cc2c(-c3ccco3)nc3c4ccccc4ccn23)c1
InChIKey: QABSCKLJBHARTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67500 nM (pChEMBL 4.171000003814697)
Descriptors: MW 342.37, ALogP 5.48, HBA 3, HBD 0, PSA 30.44, QED 0.43
Compound (SMILES): O=CNc1ccc2c3c(cccc13)-c1ccccc1-2
InChIKey: BKTGWQRJOHJHRK-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 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.28, ALogP 4.06, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1
InChIKey: GVDNPACNJRFQIK-PKNBQFBNSA-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 519.02, ALogP 5.61, HBA 6, HBD 0, PSA 68.2, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: JYFUNNPOACMDII-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 435.53, ALogP 1.94, HBA 6, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): COc1cc(NCCCNC(C)C)c2nccc(C)c2c1
InChIKey: FRJNBBPUGUZFEQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  1090 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 287.41, ALogP 3.35, HBA 4, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCN(C)C)c(=O)c21
InChIKey: UIAZBPLUKCSTLA-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  11530.27 nM (pChEMBL 4.938000202178955)
Descriptors: MW 355.44, ALogP 1.44, HBA 6, HBD 1, PSA 72.16, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1CC2CCC1C2
InChIKey: GJVHXDACZLZVES-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  1520 nM (pChEMBL 5.817999839782715)
Descriptors: MW 284.19, ALogP 4.37, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: XSRXOWNBVUMUSY-WOJGMQOQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIKey: QBEIQJOXWRLXRW-KERYWQKISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 593.72, ALogP 4.66, HBA 6, HBD 1, PSA 92.08, QED 0.35
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1
InChIKey: RVMPDGYHBZCLFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.52, ALogP 2.33, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): Cl.O=C(O)CCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: FSFLXFLYCUXGID-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 293.33, ALogP 3.18, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)c(Cl)cc12
InChIKey: ODNFKMWLXAZHNN-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69562 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 337.76, ALogP 1.99, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIKey: WCHKXVZRKCWPFH-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 446.53, ALogP 1.99, HBA 6, HBD 0, PSA 85.38, QED 0.7
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIKey: NIQVUGRQBIXLRJ-AERZKKPOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.1, ALogP 4.33, HBA 7, HBD 1, PSA 91.21, QED 0.61
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1
InChIKey: GVIZORPSBMMNBL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 330000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 253.31, ALogP 2.79, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIKey: LIHIPJDKYVGEQP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 398.48, ALogP 3.75, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1cc(N(C(C)=O)c2ccc(O)c(C(=O)O)c2)c2ncccc2c1
InChIKey: RWCDTVXBMLSVIX-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.35, ALogP 3.33, HBA 5, HBD 2, PSA 99.96, QED 0.75
Compound (SMILES): O=c1c2cc(F)ccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: MIYWKUORCZGWPW-DHZHZOJOSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): O=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1
InChIKey: PAOMATUKHSKOND-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 492.11 nM (pChEMBL 6.309999942779541)
Descriptors: MW 276.77, ALogP 3.07, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1
InChIKey: ZWBVMAMDCKGKAA-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.32, ALogP 3.35, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): O=C1CC(SC(=S)C2CCCC2=O)C(=O)N1
InChIKey: OUJNDHJONCIDSS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  45440 nM (pChEMBL 4.3429999351501465)
Descriptors: MW 257.34, ALogP 0.83, HBA 5, HBD 1, PSA 63.24, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: NTXCGRMMYZSAGT-DEDYPNTBSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 2.53, HBA 8, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1
InChIKey: IRQYACHFLTWGHT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.53, ALogP 3.99, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cnc2ccccc2c1
InChIKey: BWVJKDFOYXQRRJ-VWLOTQADSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 505.62, ALogP 4.56, HBA 5, HBD 2, PSA 83.02, QED 0.34
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): COc1ccc2c(c1)Cc1cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc1-2
InChIKey: RMWFLJABORPTNC-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  89910 nM (pChEMBL 4.046000003814697)
Descriptors: MW 435.48, ALogP 5.88, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIKey: VAQUCSXHVOLKIF-ZQDYSYBYSA-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  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 519.78, ALogP 4.57, HBA 5, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(C)CCn2cccn2)CC1
InChIKey: DCJXDQFEKZGDHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  52166 nM (pChEMBL 4.2829999923706055)
Descriptors: MW 403.95, ALogP 4.2, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): O=C(O)[C@H]1CCCN1C(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: WYKMLHCHJWMDNM-CABCVRRESA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 371.39, ALogP 0.84, HBA 4, HBD 1, PSA 98.23, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc3c2CC(C(=O)NCc2ccccc2)O3)cc1
InChIKey: YUPMKLMHZPJCGW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.44, ALogP 3.33, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3cccnc3)nc3ccccc3c2=O)cc1
InChIKey: AKDBLZUVXFNRFT-JLHYYAGUSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 369.42, ALogP 4.02, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1Cc1ccccc1
InChIKey: KDLVPIKSKKRFOT-NTCAYCPXSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 354.41, ALogP 4.32, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: NYHATSLDBIATMM-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 278.31, ALogP 3.92, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1ccco1
InChIKey: BRYKFXNWLFYNBE-NZAVVRQOSA-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  778 nM (pChEMBL 6.109000205993652)
Descriptors: MW 586.73, ALogP 4.51, HBA 5, HBD 2, PSA 107.88, QED 0.4
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: QJZOCSSVLNWQAI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.48, ALogP 3.91, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: JYEMNXSXHHNATN-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.38, ALogP 3.33, HBA 6, HBD 1, PSA 69.68, QED 0.79