lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: YKLCEMQDLDGTBM-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 412.88, ALogP 5.73, HBA 2, HBD 3, PSA 73.04, QED 0.26
Compound (SMILES): COc1c2c(c3c(c1OC)c(=O)c1ccccc1n3C)OCO2
InChIKey: PEWWLIQAXYMMAN-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 = 41750 nM (pChEMBL 4.380000114440918)
Descriptors: MW 313.31, ALogP 2.44, HBA 6, HBD 0, PSA 58.92, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCOCC2)cc1
InChIKey: BCPQCLLMYITYLC-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 > 9989 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 1.99, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1
InChIKey: CFPVTWLZSXKODX-IZZNHLLZSA-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 = 59261 nM (pChEMBL 4.230000019073486)
Descriptors: MW 507.6, ALogP 3.89, HBA 9, HBD 2, PSA 101.22, QED 0.33
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1ccccc1
InChIKey: FXBIODNHQAPBPP-ZHACJKMWSA-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 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1
InChIKey: FZQGWGPIMJDNQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35853 nM (pChEMBL 4.445000171661377)
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: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8725 nM (pChEMBL 5.059999942779541)
Descriptors: MW 420.42, ALogP 3.44, HBA 7, HBD 1, PSA 88.14, QED 0.68
Compound (SMILES): Nc1ccccc1-c1noc(/C=C/c2ccccc2Cl)n1
InChIKey: UNZDSTPPRCJGIO-MDZDMXLPSA-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 297.75, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(F)cc2s1
InChIKey: GMVWZIUUIGCMIY-UHFFFAOYSA-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 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), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
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_Set2. (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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 42901 nM (pChEMBL 4.369999885559082)
Descriptors: MW 399.43, ALogP 2.66, HBA 6, HBD 2, PSA 110.53, QED 0.68
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 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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
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 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 = 3430 nM (pChEMBL 5.460000038146973)
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. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 233.02 nM (pChEMBL 6.630000114440918)
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: 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 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 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 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 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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 509.61, ALogP 4.77, HBA 9, HBD 1, PSA 94.12, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: NYMGZFXBDHNNOY-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 = 11400 nM (pChEMBL 4.940000057220459)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  24600 nM (pChEMBL 4.609000205993652)
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 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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7040 nM (pChEMBL 5.1519999504089355)
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 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 364.41, ALogP 2.49, HBA 7, HBD 1, PSA 78.27, QED 0.75
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1460 nM (pChEMBL 5.835999965667725)
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: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 816.81 nM (pChEMBL 6.090000152587891)
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 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 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: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35846 nM (pChEMBL 4.446000099182129)
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. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2884 nM (pChEMBL 5.539999961853027)
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: 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 = 1250 nM (pChEMBL 5.900000095367432)
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: 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 429.35, ALogP 3.83, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: JVVITXIYYVRGJY-UHFFFAOYSA-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 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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13200 nM (pChEMBL 4.879000186920166)
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-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 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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
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: 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 393.41, ALogP 6.15, HBA 3, HBD 1, PSA 29.32, QED 0.32
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 ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1190 nM (pChEMBL 5.923999786376953)
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 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  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 402.5, ALogP 2.8, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CDK2 selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 14290 nM (pChEMBL 4.840000152587891)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
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 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  6690 nM (pChEMBL 5.175000190734863)
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: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 305.38, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-JXMROGBWSA-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 = 7410 nM (pChEMBL 5.130000114440918)
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 20960 nM (pChEMBL 4.679999828338623)
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: 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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
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 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  38 nM (pChEMBL 7.420000076293945)
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. 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 > 29906 nM (pChEMBL 4.52400016784668)
Descriptors: MW 367.43, ALogP 3.04, HBA 5, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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 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 413.48, ALogP 4.04, HBA 6, HBD 0, PSA 75.67, QED 0.47
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3O)c2C)cc1
InChIKey: UHGIPMLIULHFQB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
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 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  15580 nM (pChEMBL 4.807000160217285)
Descriptors: MW 433.54, ALogP 3.59, HBA 6, HBD 2, PSA 78.74, QED 0.42
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 Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  7540 nM (pChEMBL 5.123000144958496)
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 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 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 validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen 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): O=C(/C=C/c1ccccc1)CCN1CCCCC1
InChIKey: IRIVAOPNLWPYHC-MDZDMXLPSA-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 = 3900 nM (pChEMBL 5.409999847412109)
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: 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  14900 nM (pChEMBL 4.827000141143799)
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 confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (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: 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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
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): 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 PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  2040 nM (pChEMBL 5.690000057220459)
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: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.42, ALogP 4.44, HBA 5, HBD 1, PSA 73.59, QED 0.53
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 PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 405.45, ALogP 2.38, HBA 7, HBD 0, PSA 102.22, QED 0.41
Compound (SMILES): COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1Br
InChIKey: BEGFOWRHVRKJPE-YDZHTSKRSA-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 456.35, ALogP 3.77, HBA 8, HBD 2, PSA 87.56, QED 0.39
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: SBJAPBIHNGFHHM-LFIBNONCSA-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 411.46, ALogP 5.1, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: YKLCEMQDLDGTBM-MZJWZYIUSA-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 412.88, ALogP 5.73, HBA 2, HBD 3, PSA 73.04, QED 0.26
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1
InChIKey: CFPVTWLZSXKODX-IZZNHLLZSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10021 nM (pChEMBL 5)
Descriptors: MW 507.6, ALogP 3.89, HBA 9, HBD 2, PSA 101.22, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1
InChIKey: FZQGWGPIMJDNQK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35853 nM (pChEMBL 4.445000171661377)
Descriptors: MW 348.47, ALogP 3.55, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Nc1ccccc1-c1noc(/C=C/c2ccccc2Cl)n1
InChIKey: UNZDSTPPRCJGIO-MDZDMXLPSA-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 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.75, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(F)cc2s1
InChIKey: GMVWZIUUIGCMIY-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 > 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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from rat A2A receptor
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)C2Cc3c(-c4ccco4)ccnc3O2)c1
InChIKey: NHQZXSUHDJQGKD-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 19276 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.43, ALogP 2.66, HBA 6, HBD 2, PSA 110.53, QED 0.68
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 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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  43400 nM (pChEMBL 4.36299991607666)
Descriptors: MW 344.5, ALogP 4.86, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)OCO2
InChIKey: AJZCATDIDCDYBY-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 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CN(C(=O)C(=O)c1c[nH]c2ccccc12)C1CCCCC1
InChIKey: ODAIEHHBAGBDAV-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
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): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: HMKDSTGRMDFIOZ-QJOMJCCJSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  4818 nM (pChEMBL 5.316999912261963)
Descriptors: MW 438.49, ALogP 3.82, HBA 6, HBD 2, PSA 112.9, QED 0.63
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCN1CCOCC1
InChIKey: PEUFHHBQHCNUOS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35846 nM (pChEMBL 4.446000099182129)
Descriptors: MW 386.45, ALogP 1.5, HBA 6, HBD 1, PSA 81.01, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-UHFFFAOYSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: 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 429.35, ALogP 3.83, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: JVVITXIYYVRGJY-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 316.47, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: WDWMLJLWWCHCNO-LPYMAVHISA-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 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: 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 393.41, ALogP 6.15, HBA 3, HBD 1, PSA 29.32, QED 0.32
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): O=C1C(=C(c2ccccc2)N2CCOCC2)Cc2ccccc21
InChIKey: YRFZUSRRVUUYIW-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49791 nM (pChEMBL 4.302999973297119)
Descriptors: MW 305.38, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-JXMROGBWSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16090 nM (pChEMBL 4.789999961853027)
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 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 413.48, ALogP 4.04, HBA 6, HBD 0, PSA 75.67, QED 0.47
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3O)c2C)cc1
InChIKey: UHGIPMLIULHFQB-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
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: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94153 nM (pChEMBL 4.026000022888184)
Descriptors: MW 399.21, ALogP 1.23, HBA 8, HBD 2, PSA 122.24, QED 0.73