lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCc1ccccc1
InChIKey: YISMITNRIGMMMD-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 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 285.34, ALogP 2.68, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: MUTMTQWGRSPNIB-GJFSDDNBSA-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  480 nM (pChEMBL 6.318999767303467)
Descriptors: MW 477.58, ALogP 3.49, HBA 4, HBD 3, PSA 80.47, QED 0.51
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: XPEIHUJXEYVUML-RSAXXLAASA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  104 nM (pChEMBL 6.982999801635742)
Descriptors: MW 446.47, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3n[nH]c4ccccc34)sc2c1
InChIKey: GCMFWQXFSRTVSF-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 351.39, ALogP 3.38, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: XLFQWUOVKOUXOH-UQKRIMTDSA-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  1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: RWLCAOXVHPOAFD-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 3.12, HBA 6, HBD 1, PSA 68.87, QED 0.46
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)CCc1ccc(F)cc1
InChIKey: ZJMBBCSXJSZHJR-KRWDZBQOSA-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  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 424.52, ALogP 3.24, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: AJPLAFYBSJYISV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Antagonist activity at prolink-tagged TrkB (unknown origin) expressed in cells assessed as inhibition of BDNF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by BDNF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.22, ALogP 4.74, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)C2c2ccc(Cl)cc2)cc1
InChIKey: YKDWSLZKAPVLDU-KWCCSABGSA-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  11939 nM (pChEMBL 4.922999858856201)
Descriptors: MW 350.21, ALogP 2.76, HBA 3, HBD 2, PSA 75.43, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1
InChIKey: IUSZFAMCFQJUOP-HYFFOGBASA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  14616 nM (pChEMBL 4.835000038146973)
Descriptors: MW 518.57, ALogP 0.99, HBA 10, HBD 2, PSA 139.94, QED 0.52
Compound (SMILES): Oc1nnc(/C=C/c2ccc(F)cc2)o1
InChIKey: RBFMGYABONJBID-ZZXKWVIFSA-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 206.18, ALogP 2.08, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1-c1cccs1
InChIKey: MWZHRSWMGHYMNE-UFWORHAWSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.38, ALogP 1.86, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2ccc(F)cc2s1
InChIKey: JCFSCFSIBAQTER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.4, ALogP 2.55, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)/C(=N\O)c1ccccc1
InChIKey: QMDWKFOHFWAXQV-SDXDJHTJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.32, ALogP 2.22, HBA 3, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: LCCALNHRVSPICC-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 300.38, ALogP 4.48, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: UKZSZLMBZKZOQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 119000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 291.33, ALogP 2.21, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-]
InChIKey: TXBLXYIFRHQOPU-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 = 13091 nM (pChEMBL 4.880000114440918)
Descriptors: MW 284.23, ALogP -0.84, HBA 8, HBD 2, PSA 139.81, QED 0.4
Compound (SMILES): O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1
InChIKey: YMRIBQFQMYWELA-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 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 271.29, ALogP 3.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1
InChIKey: VKQJINJXTLYWDJ-GDNBJRDFSA-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 345.36, ALogP 3.88, HBA 6, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3nccnc3c2)c1
InChIKey: QNWDUFUJNRWWCG-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 436.39, ALogP 5.15, HBA 4, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCC(=O)N(CCO)c1ccccc1
InChIKey: MJGXNLXLSMFZGM-UYRXBGFRSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 456.55, ALogP 3.03, HBA 7, HBD 1, PSA 79.31, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccnc2)c1
InChIKey: KBPWISVKKWCEJZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  5773.15 nM (pChEMBL 5.238999843597412)
Descriptors: MW 395.48, ALogP 3.43, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)s1
InChIKey: ASUVGWCKDGUNEA-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 419.43, ALogP 5.28, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Fc1cc(Cl)cc2ccc(-c3ccccc3)nc12
InChIKey: SZQAOEDMOFJUSS-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 = 79830 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.7, ALogP 4.69, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
InChIKey: LYTQAQGSAFPSPH-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  26700 nM (pChEMBL 4.572999954223633)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): Cc1nccc2cc3[nH]c4ccccc4c3cc12
InChIKey: NAFCMTKQACGNRU-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: NFPHZQQMOMPARX-NVUYGVFISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): Cc1cccc(C(C#N)c2nc3ccccc3nc2C(F)(F)F)c1
InChIKey: KBSMMFJXDNUTJH-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 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.31, ALogP 4.61, HBA 3, HBD 0, PSA 49.57, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: QIGIITMHNCUJQN-JLHYYAGUSA-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 276.34, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=C(N/N=C\c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-SXGWCWSVSA-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 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1
InChIKey: GJSQVQUKCXYAMW-YZSQISJMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 485.5, ALogP 3.71, HBA 11, HBD 2, PSA 127, QED 0.16
Compound (SMILES): COc1ccc(C)cc1NC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: RMRZJAFKVAGMMT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  3249 nM (pChEMBL 5.48799991607666)
Descriptors: MW 397.43, ALogP 2.7, HBA 5, HBD 2, PSA 89.13, QED 0.83
Compound (SMILES): COCCNc1nc(NCc2cnc(C)cn2)c2sccc2n1
InChIKey: SRLVFZVOJORASU-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  20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.42, ALogP 2.46, HBA 8, HBD 2, PSA 84.85, QED 0.64
Compound (SMILES): OC(c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: QFJXGXINXIAGCS-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  4262 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.64, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: BZTYXTRAYOANMC-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 459.57, ALogP 4.81, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC(N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIKey: BUFHLSHLYFHOIL-SFQUDFHCSA-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 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 474.55, ALogP 5.64, HBA 5, HBD 1, PSA 57.59, QED 0.58
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: QRLVFEPLIRNXLX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): TRPC4 Serotonin Receptor CRC MPD assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  1410 nM (pChEMBL 5.85099983215332)
Descriptors: MW 230.29, ALogP 3.28, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: AKVUDUUWSKJJDO-MMQVEWNASA-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  21 nM (pChEMBL 7.677999973297119)
Descriptors: MW 544.44, ALogP 3.88, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: IIIMFJGQQQJAKE-NTISSMGPSA-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  222 nM (pChEMBL 6.6539998054504395)
Descriptors: MW 410.49, ALogP 3.23, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: OMXMWSYWLRITDI-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 478.6, ALogP 4.06, HBA 6, HBD 1, PSA 82.61, QED 0.47
Compound (SMILES): Cc1c(C=O)c2ccccc2n1CC(=O)O
InChIKey: SPDRKMLFDFIREG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 340.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 217.22, ALogP 1.85, HBA 3, HBD 1, PSA 59.3, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccccc5Oc5ccccc5)cnc34)cc2)cc1
InChIKey: YVXJRSSNMRQUQJ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  20100 nM (pChEMBL 4.697000026702881)
Descriptors: MW 547.64, ALogP 7.04, HBA 7, HBD 2, PSA 97.62, QED 0.21
Compound (SMILES): Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1I
InChIKey: RPXZJSKNUHMEPJ-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 440.31, ALogP 3.56, HBA 5, HBD 1, PSA 70.71, QED 0.74
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DKHUDFXLCIUNBE-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  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 448.9, ALogP 3.72, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21
InChIKey: IIQHEDZIRLPDAI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.55, ALogP 2.94, HBA 5, HBD 2, PSA 108.72, QED 0.56
Compound (SMILES): COc1cccc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: RSWNCWZHKJKAGT-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.76, ALogP 4.57, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C\c1c[nH]c2ccccc12
InChIKey: LZZFOJKZSLTSDG-YUMHPJSZSA-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 528.66, ALogP 3.86, HBA 7, HBD 2, PSA 129.94, QED 0.25
Compound (SMILES): CCOc1ccc(/C(C)=N/N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C2=N\c2cccc(C)c2C)cc1
InChIKey: PXELMDFUCMFEMQ-ULSJMWSDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 589.67, ALogP 6, HBA 9, HBD 1, PSA 135.73, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3n[nH]c4ccccc34)sc2c1
InChIKey: GCMFWQXFSRTVSF-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 351.39, ALogP 3.38, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: RWLCAOXVHPOAFD-YBFXNURJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.34, ALogP 3.12, HBA 6, HBD 1, PSA 68.87, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: AJPLAFYBSJYISV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 346.22, ALogP 4.74, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)C2c2ccc(Cl)cc2)cc1
InChIKey: YKDWSLZKAPVLDU-KWCCSABGSA-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  9869 nM (pChEMBL 5.00600004196167)
Descriptors: MW 350.21, ALogP 2.76, HBA 3, HBD 2, PSA 75.43, QED 0.51
Compound (SMILES): Oc1nnc(/C=C/c2ccc(F)cc2)o1
InChIKey: RBFMGYABONJBID-ZZXKWVIFSA-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 206.18, ALogP 2.08, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1-c1cccs1
InChIKey: MWZHRSWMGHYMNE-UFWORHAWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.38, ALogP 1.86, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): O=C(NCCc1ccccc1)/C(=N\O)c1ccccc1
InChIKey: QMDWKFOHFWAXQV-SDXDJHTJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.32, ALogP 2.22, HBA 3, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: LCCALNHRVSPICC-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.38, ALogP 4.48, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: UKZSZLMBZKZOQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 124000 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 291.33, ALogP 2.21, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-]
InChIKey: TXBLXYIFRHQOPU-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 = 7873 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.23, ALogP -0.84, HBA 8, HBD 2, PSA 139.81, QED 0.4
Compound (SMILES): O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1
InChIKey: YMRIBQFQMYWELA-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  13299 nM (pChEMBL 4.875999927520752)
Descriptors: MW 271.29, ALogP 3.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1
InChIKey: VKQJINJXTLYWDJ-GDNBJRDFSA-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 345.36, ALogP 3.88, HBA 6, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): Cc1nccc2cc3[nH]c4ccccc4c3cc12
InChIKey: NAFCMTKQACGNRU-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  2490 nM (pChEMBL 5.604000091552734)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: NFPHZQQMOMPARX-NVUYGVFISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: QIGIITMHNCUJQN-JLHYYAGUSA-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.34, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=C(N/N=C\c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-SXGWCWSVSA-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 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1
InChIKey: GJSQVQUKCXYAMW-YZSQISJMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.5, ALogP 3.71, HBA 11, HBD 2, PSA 127, QED 0.16
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: BZTYXTRAYOANMC-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 459.57, ALogP 4.81, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC(N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIKey: BUFHLSHLYFHOIL-SFQUDFHCSA-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 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 474.55, ALogP 5.64, HBA 5, HBD 1, PSA 57.59, QED 0.58
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: QRLVFEPLIRNXLX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): ACh assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 230.29, ALogP 3.28, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: OMXMWSYWLRITDI-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 478.6, ALogP 4.06, HBA 6, HBD 1, PSA 82.61, QED 0.47
Compound (SMILES): Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1I
InChIKey: RPXZJSKNUHMEPJ-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 440.31, ALogP 3.56, HBA 5, HBD 1, PSA 70.71, QED 0.74
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21
InChIKey: IIQHEDZIRLPDAI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System 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 467.55, ALogP 2.94, HBA 5, HBD 2, PSA 108.72, QED 0.56
Compound (SMILES): COc1cccc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: RSWNCWZHKJKAGT-MDZDMXLPSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 312.76, ALogP 4.57, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C\c1c[nH]c2ccccc12
InChIKey: LZZFOJKZSLTSDG-YUMHPJSZSA-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 528.66, ALogP 3.86, HBA 7, HBD 2, PSA 129.94, QED 0.25
Compound (SMILES): CCOc1ccc(/C(C)=N/N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C2=N\c2cccc(C)c2C)cc1
InChIKey: PXELMDFUCMFEMQ-ULSJMWSDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 589.67, ALogP 6, HBA 9, HBD 1, PSA 135.73, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3n[nH]c4ccccc34)sc2c1
InChIKey: GCMFWQXFSRTVSF-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 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.39, ALogP 3.38, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: RWLCAOXVHPOAFD-YBFXNURJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.34, ALogP 3.12, HBA 6, HBD 1, PSA 68.87, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)C2c2ccc(Cl)cc2)cc1
InChIKey: YKDWSLZKAPVLDU-KWCCSABGSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6040 nM (pChEMBL 5.218999862670898)
Descriptors: MW 350.21, ALogP 2.76, HBA 3, HBD 2, PSA 75.43, QED 0.51
Compound (SMILES): Oc1nnc(/C=C/c2ccc(F)cc2)o1
InChIKey: RBFMGYABONJBID-ZZXKWVIFSA-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 206.18, ALogP 2.08, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): O=C(NCCc1ccccc1)/C(=N\O)c1ccccc1
InChIKey: QMDWKFOHFWAXQV-SDXDJHTJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.32, ALogP 2.22, HBA 3, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: LCCALNHRVSPICC-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.38, ALogP 4.48, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-]
InChIKey: TXBLXYIFRHQOPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.23, ALogP -0.84, HBA 8, HBD 2, PSA 139.81, QED 0.4
Compound (SMILES): O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1
InChIKey: YMRIBQFQMYWELA-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39896 nM (pChEMBL 4.39900016784668)
Descriptors: MW 271.29, ALogP 3.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1
InChIKey: VKQJINJXTLYWDJ-GDNBJRDFSA-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 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.36, ALogP 3.88, HBA 6, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): Cc1nccc2cc3[nH]c4ccccc4c3cc12
InChIKey: NAFCMTKQACGNRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: NFPHZQQMOMPARX-NVUYGVFISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: QIGIITMHNCUJQN-JLHYYAGUSA-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 276.34, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=C(N/N=C\c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-SXGWCWSVSA-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 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1
InChIKey: GJSQVQUKCXYAMW-YZSQISJMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.5, ALogP 3.71, HBA 11, HBD 2, PSA 127, QED 0.16
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: BZTYXTRAYOANMC-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 459.57, ALogP 4.81, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC(N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIKey: BUFHLSHLYFHOIL-SFQUDFHCSA-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 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 474.55, ALogP 5.64, HBA 5, HBD 1, PSA 57.59, QED 0.58