lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1cccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1
InChIKey: NOQIBXBGBDDOOJ-BUVRLJJBSA-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 339.44, ALogP 5.44, HBA 3, HBD 1, PSA 29.32, QED 0.38
Compound (SMILES): CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: OQMBBFQZGJFLBU-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.7, ALogP 5.46, HBA 4, HBD 0, PSA 61.6, QED 0.52
Compound (SMILES): COCCNc1nc(NCc2cc(-c3ccc(OC)cc3)no2)c2sccc2n1
InChIKey: NRGAFBUCYHSJKT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  23300 nM (pChEMBL 4.632999897003174)
Descriptors: MW 411.49, ALogP 4.03, HBA 9, HBD 2, PSA 94.33, QED 0.4
Compound (SMILES): CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4ccccc43)C21
InChIKey: OVICWRANQXMJNG-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 = 3649 nM (pChEMBL 5.440000057220459)
Descriptors: MW 366.49, ALogP 2.83, HBA 5, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: CPCXLCGYFCJIMC-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  370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 448.9, ALogP 2.78, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4ccccc4)cn23)cc(OC)c1OC
InChIKey: NSHCPWFJIFNVKP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.44, ALogP 4.26, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): CCC(CO)Oc1cc(NCc2ccncc2)c2ncn(C(C)C)c2c1
InChIKey: MSHOLKMGYRGTFZ-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  37600 nM (pChEMBL 4.425000190734863)
Descriptors: MW 354.45, ALogP 3.77, HBA 6, HBD 2, PSA 72.2, QED 0.64
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: LWQISNUWCXVVCJ-SRZZPIQSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): CC1(C)c2ccccc2C(=O)c2ccccc21
InChIKey: GWFCYDIAPRIMLA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 3.56, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): COc1ccccc1CNc1nc(NCc2ccc(NC(C)=O)cc2)c2sccc2n1
InChIKey: KKVLVOBZXAQBIA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  5860 nM (pChEMBL 5.23199987411499)
Descriptors: MW 433.54, ALogP 4.88, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): Cl.O=C1/C(=C\c2ccccc2)CN(C(=O)CCN2CCCCC2)C/C1=C/c1ccccc1
InChIKey: RMKOHGCJFBATKK-GLGOHQGWSA-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  49771 nM (pChEMBL 4.302999973297119)
Descriptors: MW 414.55, ALogP 4.44, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(N2CCCCC2)cc1
InChIKey: CTRKVMOLJKPTTM-BVSLBCMMSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 383.54, ALogP 3.78, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: IQTMTVMZPBOYLY-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 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.44, ALogP 3.97, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1
InChIKey: RALUPMDCOQIOIS-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 462.33, ALogP 3.48, HBA 6, HBD 2, PSA 95.14, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NN=c2c(=O)c3ccccc3c2=O)cc1
InChIKey: AXOOESXMEBPJHY-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 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 308.29, ALogP 0.69, HBA 5, HBD 1, PSA 84.83, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(F)cc1
InChIKey: VBLPDJMOBMUMFX-FMIVXFBMSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: YPNOBPYZXOOSOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.36, ALogP 1.91, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: XZBSUSLRCLANIF-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIKey: HXFMSYZBYSMMKR-GTEDWBNGSA-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  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 604.48, ALogP 5.49, HBA 4, HBD 0, PSA 78, QED 0.29
Compound (SMILES): S=C(NCc1ccncc1)Nc1ccccc1
InChIKey: VUGOCNWJAQLFOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 17950 nM (pChEMBL 4.75)
Descriptors: MW 243.34, ALogP 2.57, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3cccc4ccccc34)nc(=O)n1CC2
InChIKey: NVRLQZKRVZANTH-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 399.45, ALogP 4.38, HBA 6, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)C(=O)c2csnn2)cc1
InChIKey: VAIVHMHFCAXSBU-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 430.92, ALogP 3.16, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCN1CCOCC1
InChIKey: FQCUBETZWDDTNR-RKBFCLKKSA-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  2260 nM (pChEMBL 5.645999908447266)
Descriptors: MW 654.25, ALogP 3.71, HBA 6, HBD 2, PSA 107.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1F
InChIKey: BSGRDNDUWFRCCE-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  17200 nM (pChEMBL 4.763999938964844)
Descriptors: MW 392.45, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1
InChIKey: WKUCAPVZVIGYRU-HMMYKYKNSA-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.44, ALogP 3.12, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3
InChIKey: YENQUTZFBXRVBM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69541 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 461.52, ALogP 4.89, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: LKRWPKBUJKARQO-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 512.99, ALogP 7.37, HBA 6, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N(C)C)cc4)cn23)c1
InChIKey: OZGQNKAPFKHVKJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  9660 nM (pChEMBL 5.014999866485596)
Descriptors: MW 398.47, ALogP 4.51, HBA 5, HBD 1, PSA 66.71, QED 0.38
Compound (SMILES): COc1ccc(Cc2c(-c3ccc(C)cc3)nc3ccc(Cl)cn23)c(C)c1
InChIKey: GSZNPIJCPWBSHQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 376.89, ALogP 5.87, HBA 3, HBD 0, PSA 26.53, QED 0.44
Compound (SMILES): CN(C(=O)c1cccc(Br)c1)c1nc2ccccc2s1
InChIKey: WIGOGBLAERMWLU-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 347.24, ALogP 4.34, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1
InChIKey: SZNDYPYOMPYSGG-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 337.81, ALogP 5.17, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: DJPSJCCCRUZNKU-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 368.39, ALogP 3.23, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: UMLQAEPWCGKREQ-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 497.55, ALogP 4.13, HBA 8, HBD 2, PSA 115.85, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
InChIKey: VEPZOLKTNZOTTQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 288.44, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1)c1ccccc1
InChIKey: BHDAMKVNQJWSOM-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.97, ALogP 5.06, HBA 6, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: KPDBOOSYEYBVRM-TXHMWKTDSA-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 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 805.86, ALogP 2.82, HBA 14, HBD 2, PSA 194.96, QED 0.17
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccc3)nc(=O)n1CC2
InChIKey: ZUJCFONZTYFDMR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 363.42, ALogP 3.1, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-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 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: ZQJCTDLYCSQTSM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1cccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1
InChIKey: NOQIBXBGBDDOOJ-BUVRLJJBSA-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 339.44, ALogP 5.44, HBA 3, HBD 1, PSA 29.32, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4ccccc4)cn23)cc(OC)c1OC
InChIKey: NSHCPWFJIFNVKP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 403.44, ALogP 4.26, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: LWQISNUWCXVVCJ-SRZZPIQSSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 54860 nM (pChEMBL 4.260000228881836)
Descriptors: MW 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): COc1ccccc1CNc1nc(NCc2ccc(NC(C)=O)cc2)c2sccc2n1
InChIKey: KKVLVOBZXAQBIA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17700 nM (pChEMBL 4.751999855041504)
Descriptors: MW 433.54, ALogP 4.88, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(N2CCCCC2)cc1
InChIKey: CTRKVMOLJKPTTM-BVSLBCMMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.54, ALogP 3.78, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1
InChIKey: RALUPMDCOQIOIS-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 > 23171 nM (pChEMBL 4.635000228881836)
Descriptors: MW 462.33, ALogP 3.48, HBA 6, HBD 2, PSA 95.14, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NN=c2c(=O)c3ccccc3c2=O)cc1
InChIKey: AXOOESXMEBPJHY-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 308.29, ALogP 0.69, HBA 5, HBD 1, PSA 84.83, QED 0.72
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: YPNOBPYZXOOSOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.36, ALogP 1.91, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: XZBSUSLRCLANIF-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1
InChIKey: WKUCAPVZVIGYRU-HMMYKYKNSA-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 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.44, ALogP 3.12, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: LKRWPKBUJKARQO-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 512.99, ALogP 7.37, HBA 6, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N(C)C)cc4)cn23)c1
InChIKey: OZGQNKAPFKHVKJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 398.47, ALogP 4.51, HBA 5, HBD 1, PSA 66.71, QED 0.38
Compound (SMILES): CN(C(=O)c1cccc(Br)c1)c1nc2ccccc2s1
InChIKey: WIGOGBLAERMWLU-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 347.24, ALogP 4.34, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1
InChIKey: SZNDYPYOMPYSGG-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 337.81, ALogP 5.17, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: DJPSJCCCRUZNKU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 368.39, ALogP 3.23, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: UMLQAEPWCGKREQ-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 497.55, ALogP 4.13, HBA 8, HBD 2, PSA 115.85, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
InChIKey: VEPZOLKTNZOTTQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.44, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1)c1ccccc1
InChIKey: BHDAMKVNQJWSOM-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 449.97, ALogP 5.06, HBA 6, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccccc3)nc(=O)n1CC2
InChIKey: ZUJCFONZTYFDMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.42, ALogP 3.1, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: ZQJCTDLYCSQTSM-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  290 nM (pChEMBL 6.538000106811523)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-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 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1cccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1
InChIKey: NOQIBXBGBDDOOJ-BUVRLJJBSA-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 339.44, ALogP 5.44, HBA 3, HBD 1, PSA 29.32, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NN=c2c(=O)c3ccccc3c2=O)cc1
InChIKey: AXOOESXMEBPJHY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.29, ALogP 0.69, HBA 5, HBD 1, PSA 84.83, QED 0.72
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: YPNOBPYZXOOSOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.36, ALogP 1.91, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: XZBSUSLRCLANIF-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1
InChIKey: WKUCAPVZVIGYRU-HMMYKYKNSA-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 336.44, ALogP 3.12, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: LKRWPKBUJKARQO-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 512.99, ALogP 7.37, HBA 6, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-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 = 558 nM (pChEMBL 6.25)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
InChIKey: VEPZOLKTNZOTTQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.44, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: YPNOBPYZXOOSOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.36, ALogP 1.91, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-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 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-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 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72