lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OBGYNJXQARHTDL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 397.45, ALogP 3.32, HBA 6, HBD 1, PSA 67.07, QED 0.84
Compound (SMILES): COc1ccccc1C(CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1
InChIKey: PTJSEMIHKXDNKD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.65, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: ACRNGTCLRKCQHA-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  890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 491.82, ALogP 4.2, HBA 4, HBD 2, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)nc(O)c2c1C
InChIKey: JBTJXFQJJLRXKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 408.94, ALogP 4.32, HBA 7, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O
InChIKey: SVMSPCODNMIVPY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.44, ALogP 3.66, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1
InChIKey: CDWSHTIYNLVRAA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.62, ALogP 3.06, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: XCYKRCGVIRXOJY-PGGKNCGUSA-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 419.27, ALogP 3.12, HBA 4, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): COc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: QGRMJTGMTXKMAF-BUVRLJJBSA-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 355.44, ALogP 5.14, HBA 4, HBD 1, PSA 38.55, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nn(-c2ccccc2)ccc1=O
InChIKey: JYVXFUXSGWOQRR-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 382.83, ALogP 3.75, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: WIPZYBVJUUIOHF-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 402.28, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: DXLHAJDNOGIQCQ-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 412.49, ALogP 1.23, HBA 8, HBD 2, PSA 91.85, QED 0.66
Compound (SMILES): COc1ccccc1Cc1c(-c2cccc(Br)c2)nc2ccc(Cl)cn12
InChIKey: ZKHDVNLPXPOHGZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.73, ALogP 6.02, HBA 3, HBD 0, PSA 26.53, QED 0.4
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CCC1
InChIKey: VWMMYGQUFKJTTP-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.34, ALogP 5.48, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 6095 nM (pChEMBL 5.210000038146973)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(Nc1cccc2c(O)nnc(O)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: FFDOVAVXVALKOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.27, ALogP 2.2, HBA 7, HBD 3, PSA 138.48, QED 0.5
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O
InChIKey: QYWMDGVCAOOYAT-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  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 646.13, ALogP 6.12, HBA 6, HBD 1, PSA 86.79, QED 0.28
Compound (SMILES): COc1cccc(CNc2nc(NCC3CC3)nc3ccsc23)c1OC
InChIKey: KCLORRYCIDBKPU-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  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 370.48, ALogP 4.14, HBA 7, HBD 2, PSA 68.3, QED 0.62
Compound (SMILES): c1cnc2ccc(-n3ccnc3)cc2c1
InChIKey: OEYWGIGFOSFDFH-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 > 35900 nM (pChEMBL 4.445000171661377)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
InChIKey: MGNFYQILYYYUBS-UHFFFAOYSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.46, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIKey: SQYYXVIQNDWNPU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horseradish peroxidase/choline oxidase-coupled assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1
InChIKey: RIXHLKADIMJEOT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.58, ALogP 3.95, HBA 6, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(=O)c2ccccc2)cc1OC
InChIKey: YETBRSURMWWBQE-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 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 443.5, ALogP 5.09, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: ACRNGTCLRKCQHA-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  400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 491.82, ALogP 4.2, HBA 4, HBD 2, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)nc(O)c2c1C
InChIKey: JBTJXFQJJLRXKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 408.94, ALogP 4.32, HBA 7, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O
InChIKey: SVMSPCODNMIVPY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.44, ALogP 3.66, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: XCYKRCGVIRXOJY-PGGKNCGUSA-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 419.27, ALogP 3.12, HBA 4, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): COc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: QGRMJTGMTXKMAF-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 355.44, ALogP 5.14, HBA 4, HBD 1, PSA 38.55, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nn(-c2ccccc2)ccc1=O
InChIKey: JYVXFUXSGWOQRR-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 382.83, ALogP 3.75, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: WIPZYBVJUUIOHF-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 402.28, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: DXLHAJDNOGIQCQ-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 412.49, ALogP 1.23, HBA 8, HBD 2, PSA 91.85, QED 0.66
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CCC1
InChIKey: VWMMYGQUFKJTTP-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.34, ALogP 5.48, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(Nc1cccc2c(O)nnc(O)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: FFDOVAVXVALKOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 326.27, ALogP 2.2, HBA 7, HBD 3, PSA 138.48, QED 0.5
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O
InChIKey: QYWMDGVCAOOYAT-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 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 646.13, ALogP 6.12, HBA 6, HBD 1, PSA 86.79, QED 0.28
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)nc(O)c2c1C
InChIKey: JBTJXFQJJLRXKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  38400 nM (pChEMBL 4.415999889373779)
Descriptors: MW 408.94, ALogP 4.32, HBA 7, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: XCYKRCGVIRXOJY-PGGKNCGUSA-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 419.27, ALogP 3.12, HBA 4, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(Nc1cccc2c(O)nnc(O)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: FFDOVAVXVALKOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.27, ALogP 2.2, HBA 7, HBD 3, PSA 138.48, QED 0.5
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: XCYKRCGVIRXOJY-PGGKNCGUSA-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 419.27, ALogP 3.12, HBA 4, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(Nc1cccc2c(O)nnc(O)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: FFDOVAVXVALKOZ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 326.27, ALogP 2.2, HBA 7, HBD 3, PSA 138.48, QED 0.5
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-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 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (NIBR assay) measured by Hamamatsu Functional Drug Screening System
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29