lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1
InChIKey: FZQGWGPIMJDNQK-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6035 nM (pChEMBL 5.218999862670898)
Descriptors: MW 348.47, ALogP 3.55, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C2Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1OC
InChIKey: YAGBSCAHNSEPDY-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 > 85421 nM (pChEMBL 4.067999839782715)
Descriptors: MW 420.42, ALogP 3.44, HBA 7, HBD 1, PSA 88.14, QED 0.68
Compound (SMILES): O=C(Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1)NCc1ccc(F)cc1
InChIKey: OYWPGDGRELMDQO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4746 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.43, ALogP 3.19, HBA 6, HBD 2, PSA 101.8, QED 0.45
Compound (SMILES): Cc1csc2c(O)ncnc12
InChIKey: KJTYNZWEAIRZHT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 461000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 166.21, ALogP 1.71, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCOCC4)n(C)c3nc12
InChIKey: WWXGEDKTUYDPNR-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 > 2575 nM (pChEMBL 5.589000225067139)
Descriptors: MW 326.36, ALogP 0.97, HBA 6, HBD 0, PSA 68.84, QED 0.67
Compound (SMILES): Nc1ccccc1-c1noc(/C=C/c2ccccc2Cl)n1
InChIKey: UNZDSTPPRCJGIO-MDZDMXLPSA-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 297.75, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): COc1cccc(CNc2nc(NCc3ccccc3OC)nc3ccsc23)c1
InChIKey: VULIURILRNPGDA-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 406.51, ALogP 4.93, HBA 7, HBD 2, PSA 68.3, QED 0.43
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.08, ALogP 3.35, HBA 4, HBD 3, PSA 92.78, QED 0.52
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2N1
InChIKey: KQHKZXBKJWOHHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.8, ALogP 3.03, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(F)cc2s1
InChIKey: GMVWZIUUIGCMIY-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 383.9, ALogP 4.36, HBA 5, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: QQAZMYLLPVTRJE-VSCDTTSGSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)C2Cc3c(-c4ccco4)ccnc3O2)c1
InChIKey: NHQZXSUHDJQGKD-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 11955 nM (pChEMBL 4.921999931335449)
Descriptors: MW 399.43, ALogP 2.66, HBA 6, HBD 2, PSA 110.53, QED 0.68
Compound (SMILES): COc1cc(CNc2ncnc3c2ncn3[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H](CO)O2)cc(OC)c1OC
InChIKey: GJNGKIFHQHULDT-LITSAYRRSA-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 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 596.69, ALogP 4.52, HBA 11, HBD 2, PSA 116.02, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc2[nH]cc(/C=N\NC(=S)Nc3cccc(Cl)c3)c2c1)N1CCCCC1
InChIKey: IVRBXGYPEKSMNY-OYKKKHCWSA-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 476.03, ALogP 4.32, HBA 4, HBD 3, PSA 89.59, QED 0.29
Compound (SMILES): N#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21.O=C(O)C(=O)O
InChIKey: IUZKXQUCLGGLDO-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 Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  35400 nM (pChEMBL 4.451000213623047)
Descriptors: MW 344.5, ALogP 4.86, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)c1
InChIKey: VCBVTVZSSHJLGS-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  22250 nM (pChEMBL 4.6529998779296875)
Descriptors: MW 457.53, ALogP 3.54, HBA 6, HBD 2, PSA 87.97, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)cc1
InChIKey: PHIBWBXSTIGLIN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29908 nM (pChEMBL 4.52400016784668)
Descriptors: MW 462.57, ALogP 6.08, HBA 4, HBD 1, PSA 57.25, QED 0.33
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)OCO2
InChIKey: AJZCATDIDCDYBY-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 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc2ncsc2c1
InChIKey: YQYWMRKKFYOTJE-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 384.51, ALogP 4.69, HBA 7, HBD 1, PSA 67.77, QED 0.4
Compound (SMILES): CN(C(=O)C(=O)c1c[nH]c2ccccc12)C1CCCCC1
InChIKey: ODAIEHHBAGBDAV-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 284.36, ALogP 3.14, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): COc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: XJSNEBXJSTVPFC-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  16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 509.61, ALogP 4.77, HBA 9, HBD 1, PSA 94.12, QED 0.35
Compound (SMILES): Nc1cccc(NC(=O)C2CC3CCC2C3)n1
InChIKey: UVORSJYNHMQSMZ-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  1810 nM (pChEMBL 5.742000102996826)
Descriptors: MW 231.3, ALogP 2.04, HBA 3, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: NYMGZFXBDHNNOY-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 448.48, ALogP 3.74, HBA 7, HBD 3, PSA 146.84, QED 0.21
Compound (SMILES): Cc1nn(CCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-]
InChIKey: PSNHKVLSIUOVMZ-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  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 340.18, ALogP 3.25, HBA 5, HBD 0, PSA 70.19, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)c3ccccc3)CC2)C(C)C)cc1
InChIKey: BUKIYBRHWQNVOV-GOTSBHOMSA-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  100000 nM (pChEMBL 4)
Descriptors: MW 515.63, ALogP 2.48, HBA 5, HBD 3, PSA 132.88, QED 0.47
Compound (SMILES): S=C(NCCc1ccccc1)N1Cc2cc(Br)ccc2-n2nncc2C1
InChIKey: KSQXTCRDKJWFLP-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  12100 nM (pChEMBL 4.916999816894531)
Descriptors: MW 428.36, ALogP 3.46, HBA 4, HBD 1, PSA 45.98, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3cccnc3)nc(=O)n1CC2
InChIKey: BHURQWPYKBQXAO-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): CCc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1C(F)(F)F
InChIKey: UDXRCULMWYBXQF-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  966 nM (pChEMBL 6.014999866485596)
Descriptors: MW 397.19, ALogP 4.73, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2)CCC1CNc1ccc(Cl)cc1
InChIKey: JOAUFDHOAGJLJG-KAMYIIQDSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 346.26, ALogP 5.47, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCc1nc2c(OCc3ccc(Cl)cc3Cl)cccn2c1N(C=O)Cc1ccc(OC)cc1
InChIKey: MWTHFNZCKFUTFU-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  2450 nM (pChEMBL 5.611000061035156)
Descriptors: MW 484.38, ALogP 5.95, HBA 5, HBD 0, PSA 56.07, QED 0.28
Compound (SMILES): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: HMKDSTGRMDFIOZ-QJOMJCCJSA-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  58090 nM (pChEMBL 4.236000061035156)
Descriptors: MW 438.49, ALogP 3.82, HBA 6, HBD 2, PSA 112.9, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=S)SC1CC(=O)NC1=O
InChIKey: WTLZYWLCZTTYDO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 347.42, ALogP 1.5, HBA 6, HBD 1, PSA 78.84, QED 0.66
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCN1CCOCC1
InChIKey: PEUFHHBQHCNUOS-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  17005 nM (pChEMBL 4.769000053405762)
Descriptors: MW 386.45, ALogP 1.5, HBA 6, HBD 1, PSA 81.01, QED 0.76
Compound (SMILES): OC(c1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2C(F)(F)F)c[nH]1
InChIKey: BGDDYTKLEUDECV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4049 nM (pChEMBL 5.39300012588501)
Descriptors: MW 387.19, ALogP 5.48, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIKey: VOIJYKPANMXMCH-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 429.35, ALogP 3.83, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CCN(CC)CCCn1c2c(c(SCC(=O)N3CCc4ccccc43)nc1=O)CCC2
InChIKey: ADNQWSNZKLFVLO-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  10946.1 nM (pChEMBL 4.960999965667725)
Descriptors: MW 440.61, ALogP 3.15, HBA 6, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1CC2.Cl
InChIKey: ORCFMARGENXQGG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.45, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCCCc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: JVVITXIYYVRGJY-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 316.47, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1
InChIKey: GPANMFCINCCRDV-JAIQZWGSSA-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  19400 nM (pChEMBL 4.711999893188477)
Descriptors: MW 510.3, ALogP 4.47, HBA 5, HBD 3, PSA 138.64, QED 0.24
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: DFMVQXKYJIFTGB-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) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.36, ALogP 0.54, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: WDWMLJLWWCHCNO-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.32, ALogP 3.76, HBA 7, HBD 2, PSA 78.33, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: FCDALYOPZVRFIN-MZJWZYIUSA-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 393.41, ALogP 6.15, HBA 3, HBD 1, PSA 29.32, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CCCCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: XPMSELFPSZGWAP-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  13862.43 nM (pChEMBL 4.857999801635742)
Descriptors: MW 374.53, ALogP 3.96, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: OFXFEJDHUJUAED-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  950 nM (pChEMBL 6.021999835968018)
Descriptors: MW 494.99, ALogP 5.07, HBA 6, HBD 0, PSA 66.63, QED 0.35
Compound (SMILES): O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RBDIILAOPHUOAG-UHFFFAOYSA-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  7160 nM (pChEMBL 5.144999980926514)
Descriptors: MW 402.5, ALogP 2.8, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)c2cccs2)cc1
InChIKey: UTGCTLYSNFFEBO-DNVJHFABSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: PubChem BioAssay. Counterscreen for activators of Transthyretin (TTR) transcription: Luminescence-based cell-based high throughput dose response assay to identify inhibitors of Transthyretin (TTR) transcription in HuH7 hepatoma cells.   (Class of assay: confirmatory) 
Measurement: IC50 = 62969 nM (pChEMBL 4.199999809265137)
Descriptors: MW 462.55, ALogP 4.64, HBA 6, HBD 1, PSA 71.25, QED 0.48
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Cc1cc(Br)cn2c(Cc3ccsc3)c(-c3ccccc3)nc12
InChIKey: BWMZNRHLEUUJEF-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 383.31, ALogP 5.72, HBA 3, HBD 0, PSA 17.3, QED 0.44
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: NULASMUKGJFVMP-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  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): O=C1C(=C(c2ccccc2)N2CCOCC2)Cc2ccccc21
InChIKey: YRFZUSRRVUUYIW-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 305.38, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(Cc2c(-c3ccco3)nc3c(C)cc(Br)cn23)c(C)c1
InChIKey: BLCOFJCHJYZLFW-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 411.3, ALogP 5.57, HBA 4, HBD 0, PSA 39.67, QED 0.44
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-JXMROGBWSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.17, ALogP 4.65, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])S1
InChIKey: AOOOVMMYAYKAGI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 250.24, ALogP 1.92, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccsc1
InChIKey: HBOHRPODNBABLD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COC(=O)C(C)(C)c1cccnc1C#N
InChIKey: VJTOAUNPHPPTJZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 204.23, ALogP 1.4, HBA 4, HBD 0, PSA 62.98, QED 0.68
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: WOGCCFDYCPBAQZ-ZOWNYOTGSA-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  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 432.45, ALogP 3.2, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)NCc1ccccc1
InChIKey: JBFJDNATOYHXPF-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 > 29906 nM (pChEMBL 4.52400016784668)
Descriptors: MW 367.43, ALogP 3.04, HBA 5, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=S)NCC(C)(C)CN(C)C)cc3)sc2c1
InChIKey: ZXRMLXZCYMGYEM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 412.63, ALogP 5.15, HBA 4, HBD 2, PSA 40.19, QED 0.55
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): COc1ccc(C2C(C#N)=C(/N=C/N(C)C)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: GOKSOIRRWSBZPA-CVKSISIWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.48, ALogP 4.04, HBA 6, HBD 0, PSA 75.67, QED 0.47
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: WKOVGSLPZKLPJM-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 > 89163 nM (pChEMBL 4.050000190734863)
Descriptors: MW 518.87, ALogP 6.04, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3O)c2C)cc1
InChIKey: UHGIPMLIULHFQB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5817 nM (pChEMBL 5.235000133514404)
Descriptors: MW 423.47, ALogP 3.81, HBA 7, HBD 2, PSA 97.99, QED 0.42
Compound (SMILES): COC(=O)CC1(C(=O)OC)Nc2cc(Cl)c(Cl)cc2S(=O)(=O)N1O
InChIKey: HXJIDAFJSVKUFH-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.21, ALogP 1.23, HBA 8, HBD 2, PSA 122.24, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccs4)cn23)c1
InChIKey: LHHRKPJCRXCTHQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.54, ALogP 3.59, HBA 6, HBD 2, PSA 78.74, QED 0.42
Compound (SMILES): COc1ccc(C2=CC(c3ccc4c(c3)OCO4)c3c(c4ccccc4oc3=O)O2)cc1OC
InChIKey: YVZUMPZSJNLBMY-UHFFFAOYSA-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 = 5719 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.45, ALogP 5.1, HBA 7, HBD 0, PSA 76.36, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCCC2)c(C)c1
InChIKey: IRKTZRFMOACZSI-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  1570 nM (pChEMBL 5.803999900817871)
Descriptors: MW 245.37, ALogP 4.13, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: QXXHLXZHZUJZHT-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  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 318.29, ALogP 2.22, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): CNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: MAXOTOADGQFTAJ-UHFFFAOYSA-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 287.32, ALogP 1.53, HBA 6, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O1
InChIKey: LCDXYCWCWANASK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.46, ALogP 4.15, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Cc1nn(C)cc1-c1cc(C(=O)O)c2ccccc2n1
InChIKey: DZYONTRWZUBEEH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 267.29, ALogP 2.64, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1
InChIKey: UQCKZBQBIDWGPV-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 425.55, ALogP 3.93, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1)CCN1CCCCC1
InChIKey: IRIVAOPNLWPYHC-MDZDMXLPSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4016 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.35, ALogP 3.14, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIKey: YAMMACIXOLQEED-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4296 nM (pChEMBL 5.369999885559082)
Descriptors: MW 459.59, ALogP 3.25, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C(NC(=S)Nc1cccc(O)c1)c1cncc(Br)c1
InChIKey: HIBPDMCVJVYHCC-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 352.21, ALogP 2.68, HBA 4, HBD 3, PSA 74.25, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cc(-c2cc3ccccc3o2)on1
InChIKey: BUXLOSYTIMBPAP-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 399.41, ALogP 4.38, HBA 5, HBD 2, PSA 101.13, QED 0.34
Compound (SMILES): COc1ccc(-n2nnnc2C(c2ccccc2OC(F)(F)F)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NQOLNOZMXVKBDL-JXMROGBWSA-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 550.59, ALogP 4.99, HBA 8, HBD 0, PSA 68.54, QED 0.29
Compound (SMILES): CNc1ccc2ncc(-c3cccc(C(=O)N(C)C)c3)n2n1
InChIKey: XVAIOXNKXFUHRZ-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 295.35, ALogP 2.14, HBA 5, HBD 1, PSA 62.53, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2cccc3c(-c4cccnc4)coc23)cc1OC
InChIKey: JFJPHFGNNOUNGZ-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 = 43369 nM (pChEMBL 4.360000133514404)
Descriptors: MW 388.42, ALogP 4.44, HBA 5, HBD 1, PSA 73.59, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)cn2c(-c3cccc(C(C)=O)c3)cnc12
InChIKey: HFJFFERVURXJEU-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 > 89176 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.42, ALogP 4.83, HBA 4, HBD 1, PSA 63.47, QED 0.52
Compound (SMILES): N#CC(C#N)c1ccnc2ccccc12
InChIKey: ZABPVUGLNITOEY-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  40420 nM (pChEMBL 4.39300012588501)
Descriptors: MW 193.21, ALogP 2.37, HBA 3, HBD 0, PSA 60.47, QED 0.7
Compound (SMILES): CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1
InChIKey: VBTIYVGWJHFSBH-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  383 nM (pChEMBL 6.416999816894531)
Descriptors: MW 405.45, ALogP 2.38, HBA 7, HBD 0, PSA 102.22, QED 0.41
Compound (SMILES): Cc1cc(N2CCOc3ccccc32)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YESBUUODQDFJSH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 276.34, ALogP 4.07, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@@](CO)(CC(=O)[O-])O2.[Na+]
InChIKey: ROHGYWMKINVDIW-YHUNHIDCSA-M
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 370.49, ALogP 1.95, HBA 5, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1Br
InChIKey: BEGFOWRHVRKJPE-YDZHTSKRSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 456.35, ALogP 3.77, HBA 8, HBD 2, PSA 87.56, QED 0.39
Compound (SMILES): CC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2ccc(F)c(Cl)c2)O3)c1
InChIKey: PIGBVSDYPFUCCY-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  7910 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 410.83, ALogP 4.69, HBA 4, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(Cl)cc1
InChIKey: PTDGAWLCRMPGIX-UHFFFAOYSA-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  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 537.45, ALogP 5.26, HBA 5, HBD 1, PSA 78.41, QED 0.34
Compound (SMILES): O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21
InChIKey: KIZBWUUJNJEYCM-JSERMVNZSA-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  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 432.38, ALogP -1.16, HBA 10, HBD 6, PSA 173.98, QED 0.3
Compound (SMILES): N#Cc1cc(Oc2ccc(Cl)cc2)c(N2CCOCC2)cc1C#N
InChIKey: XWGOFQFDYYQRKC-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  4830 nM (pChEMBL 5.315999984741211)
Descriptors: MW 339.78, ALogP 3.71, HBA 5, HBD 0, PSA 69.28, QED 0.85
Compound (SMILES): CC1C(c2ccccc2)OCCN1C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: SBSLEILIJQINBR-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  3690 nM (pChEMBL 5.433000087738037)
Descriptors: MW 459.64, ALogP 4.02, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: SBJAPBIHNGFHHM-LFIBNONCSA-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 411.46, ALogP 5.1, HBA 5, HBD 1, PSA 77.25, QED 0.46