lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C1SCN(CCc2ccccc2)CN1CCc1ccccc1
InChIKey: NYQTVLZGKQXVIT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3348 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.53, ALogP 4.02, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: KCSKXYWSYVSFJT-UQKRIMTDSA-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  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCCC1
InChIKey: UQCZVQNILRQKFC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 420.56, ALogP 6.1, HBA 5, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)ccc1Br
InChIKey: SMDIUXVJFQUFEB-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  19040 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.26, ALogP 1.74, HBA 4, HBD 2, PSA 95.16, QED 0.82
Compound (SMILES): Clc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1
InChIKey: XRFWWFIALBFPBK-LPYMAVHISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 437.33, ALogP 2.9, HBA 8, HBD 1, PSA 75.11, QED 0.57
Compound (SMILES): Cc1cccc2c(C(=O)O)c3cccc(C)c3nc12
InChIKey: LDRZBMBJYZPRFT-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69480 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 251.28, ALogP 3.7, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): Cc1cc(C)n2nc(N)nc2n1
InChIKey: PKNZUAYXDJNFPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 > 1600000 nM (pChEMBL 2.7960000038146973)
Descriptors: MW 163.18, ALogP 0.32, HBA 5, HBD 1, PSA 69.1, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MLIYVMWGGOYHEY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89166 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.46, ALogP 5.06, HBA 5, HBD 3, PSA 89.27, QED 0.5
Compound (SMILES): c1ccc(Cn2nnc3ccccc32)cc1
InChIKey: OQVSPZZIBWDHOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 209.25, ALogP 2.48, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(Br)cs3)sc2c1
InChIKey: YACOSRXCKSEATK-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 395.35, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1C=Cc2ccccc2C1
InChIKey: OXRGOVBVXVPZHD-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 416.53, ALogP 2.97, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C1CCc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: WFPVLPZCQQVWFS-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4250 nM (pChEMBL 5.372000217437744)
Descriptors: MW 432.57, ALogP 2.34, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: NBYCYLBFMZPBGH-VJUOEERUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 527.42, ALogP 3.63, HBA 5, HBD 0, PSA 76.15, QED 0.57
Compound (SMILES): Cc1n[nH]c(N)c1-c1ccc(Cl)cc1
InChIKey: PIYGPVNFVWLQAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.66, ALogP 2.62, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): COc1cc(NCCCCC(C)N)c2nccc(C)c2c1.O=P(O)(O)O
InChIKey: RSXFNBYEJRRGCQ-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 287.41, ALogP 3.48, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: MSSVPLXKRPFKDV-HNNXBMFYSA-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  1 nM (pChEMBL 9)
Descriptors: MW 435.5, ALogP 3.41, HBA 4, HBD 3, PSA 85.92, QED 0.45
Compound (SMILES): CSc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FXXRWRXJHMOCBU-DHZHZOJOSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.38, ALogP 4.33, HBA 5, HBD 1, PSA 59.15, QED 0.73
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: JMQPETNVGJOPFX-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 361.4, ALogP 2.36, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: FIGHTWPGZRUIQE-UQKRIMTDSA-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  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCn1ccc2ccccc21
InChIKey: VZMRTQBOIMDMBS-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 345.4, ALogP 3.43, HBA 3, HBD 2, PSA 66.89, QED 0.43
Compound (SMILES): CC1(C)C(=Cc2ccccc2)C(=O)c2ccccc21
InChIKey: KGQHTMOZOPSKTH-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 = 58630 nM (pChEMBL 4.230000019073486)
Descriptors: MW 248.32, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VZBNEMUDYUJRTO-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.75, ALogP 7.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1C
InChIKey: JWZDOZZNWUXRKL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 444.56, ALogP 1.64, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)c2cc3ncc(Br)cn3n2)sc2c1CCCC2
InChIKey: OUTAMSNSBVCHJR-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 402.28, ALogP 3.56, HBA 6, HBD 1, PSA 83.08, QED 0.71
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: YSKGUEJFZJXOGS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 419.44, ALogP 1.83, HBA 8, HBD 2, PSA 114.62, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5ccccc5Oc5ccccc5)cn34)c2)CC1
InChIKey: CBNJKNSIHIKOSE-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  1718 nM (pChEMBL 5.764999866485596)
Descriptors: MW 489.58, ALogP 5.24, HBA 6, HBD 0, PSA 62.97, QED 0.34
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1
InChIKey: CRXZHIVYFWAKAR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 338.34, ALogP 3.87, HBA 6, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1cc2c3c([nH]c2cc1F)C(=O)NCC3
InChIKey: XXHZZFPPMBYCIH-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 = 9539 nM (pChEMBL 5.019999980926514)
Descriptors: MW 234.23, ALogP 1.6, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1ccc2oc3cc(NCCN(C)C)ccc3c(=O)c2c1
InChIKey: XPEPALZZESYTMY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67460 nM (pChEMBL 4.171000003814697)
Descriptors: MW 312.37, ALogP 2.93, HBA 5, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1Cl
InChIKey: MCYNNXDINLXYPC-VAWYXSNFSA-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 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZKBUJUWRZKOFNL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 402.5, ALogP 1.58, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: UDLIDGRREQSGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 29620 nM (pChEMBL 4.53000020980835)
Descriptors: MW 319.38, ALogP 2.02, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N
InChIKey: HVUYNDDPSUNKLB-UFFVCSGVSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 117.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.41, ALogP 2.27, HBA 9, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HQAPWAGCLOKTMM-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 314.77, ALogP 4.74, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCCc2cccs2)N(C)C31
InChIKey: GZZDLQKHHGJFCA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.54, ALogP 3.45, HBA 5, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(C=Cc1cccs1)c1ccc(Cl)s1
InChIKey: MGBNVHNNELLVTE-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 254.76, ALogP 4.36, HBA 3, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)O)c2)cc1
InChIKey: OUERTFNLTGQOAB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 336.43, ALogP 3.26, HBA 4, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCC2)o1
InChIKey: MCLCFVSHDREVFT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 368.46, ALogP 4.08, HBA 5, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): Nc1nc(O)cc(N=Nc2ccc(O)cc2)n1
InChIKey: REZVRJZHTFIXDK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 231.22, ALogP 1.89, HBA 7, HBD 3, PSA 116.98, QED 0.68
Compound (SMILES): CC(C)Cn1c(O)cc(=O)nc1SCC(=O)N1CCc2ccccc2C1
InChIKey: YAYRTBMVZUEDED-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 = 4113 nM (pChEMBL 5.389999866485596)
Descriptors: MW 373.48, ALogP 2.28, HBA 6, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): Cc1cccc(N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: XVOWEBAZMSTPSZ-WOJGMQOQSA-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 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: PRAFTWYPDIRGEQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.57, ALogP 3.73, HBA 8, HBD 3, PSA 125.4, QED 0.35
Compound (SMILES): Cc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1
InChIKey: ULZANUCSKSYCQI-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): C(=N/Nc1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: LIFAGXWKNDHBKS-HZHRSRAPSA-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 325.42, ALogP 5.14, HBA 3, HBD 1, PSA 29.32, QED 0.4
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PSRGZWGUUYGZHY-LMOVPXPDSA-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  6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 507.43, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.41
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: OLRIYZJCUJDMBJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 2.75, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: NECHMHIGZNEZLZ-FYZYNONXSA-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  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 406.53, ALogP 2.54, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1
InChIKey: JGMYSMNZEXCIFF-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 487.58, ALogP 3.75, HBA 7, HBD 2, PSA 122.3, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1ccc([N+](=O)[O-])s1
InChIKey: ALGPNPPAHVDLJF-SSZFMOIBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.42, ALogP 3.86, HBA 8, HBD 1, PSA 111.26, QED 0.35
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12
InChIKey: PVPTVYCBQCQWGA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  291.86 nM (pChEMBL 6.534999847412109)
Descriptors: MW 301.34, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCOC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: NPPJLSILDPVHCM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 3.46, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)c1cc2c(c3c1ccn3C)C1CCC2O1
InChIKey: JHDCXRRGFDEQSP-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 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.45, ALogP 4.76, HBA 3, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc2c1OCO2
InChIKey: RMKZQZPSKYPCPO-CIAFOILYSA-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 457.45, ALogP 1.23, HBA 12, HBD 1, PSA 136.71, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=CC=Cc2ccccc2)OC1=O
InChIKey: ABKIYVGPMWZYOU-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 2.54, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(O)[nH]nc2c1
InChIKey: BNLMXABHKLAIAG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Binding affinity to pig kidney DAAO by ITC method
Measurement: Kd = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 179.14, ALogP 1.18, HBA 4, HBD 2, PSA 92.05, QED 0.51
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-]
InChIKey: ZLIHGZMWSRZWSI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  14313 nM (pChEMBL 4.843999862670898)
Descriptors: MW 332.32, ALogP 1.82, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(-n4cnnn4)c3)sc2c1
InChIKey: SRPUYBSXJLLNNQ-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 336.38, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCCCCC=C1CCC(CN2CCCC2)C1=O.Cl
InChIKey: INFJGXMCBQDLQE-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  2254 nM (pChEMBL 5.646999835968018)
Descriptors: MW 263.42, ALogP 3.96, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): COc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: IKWDMWZKQFMCAC-WOJGMQOQSA-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 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 265.32, ALogP 3.62, HBA 3, HBD 2, PSA 49.41, QED 0.56
Compound (SMILES): S=C1SCN(CCc2ccccc2)CN1CCc1ccccc1
InChIKey: NYQTVLZGKQXVIT-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 = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 342.53, ALogP 4.02, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: KCSKXYWSYVSFJT-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  300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCCC1
InChIKey: UQCZVQNILRQKFC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  6100 nM (pChEMBL 5.215000152587891)
Descriptors: MW 420.56, ALogP 6.1, HBA 5, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Clc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1
InChIKey: XRFWWFIALBFPBK-LPYMAVHISA-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 437.33, ALogP 2.9, HBA 8, HBD 1, PSA 75.11, QED 0.57
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(Br)cs3)sc2c1
InChIKey: YACOSRXCKSEATK-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 395.35, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: NBYCYLBFMZPBGH-VJUOEERUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 527.42, ALogP 3.63, HBA 5, HBD 0, PSA 76.15, QED 0.57
Compound (SMILES): Cc1n[nH]c(N)c1-c1ccc(Cl)cc1
InChIKey: PIYGPVNFVWLQAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 207.66, ALogP 2.62, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): COc1cc(NCCCCC(C)N)c2nccc(C)c2c1.O=P(O)(O)O
InChIKey: RSXFNBYEJRRGCQ-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.41, ALogP 3.48, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): CSc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FXXRWRXJHMOCBU-DHZHZOJOSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.38, ALogP 4.33, HBA 5, HBD 1, PSA 59.15, QED 0.73
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: JMQPETNVGJOPFX-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 361.4, ALogP 2.36, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCn1ccc2ccccc21
InChIKey: VZMRTQBOIMDMBS-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 345.4, ALogP 3.43, HBA 3, HBD 2, PSA 66.89, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VZBNEMUDYUJRTO-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.75, ALogP 7.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)c2cc3ncc(Br)cn3n2)sc2c1CCCC2
InChIKey: OUTAMSNSBVCHJR-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 3.56, HBA 6, HBD 1, PSA 83.08, QED 0.71
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-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 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1cc2c3c([nH]c2cc1F)C(=O)NCC3
InChIKey: XXHZZFPPMBYCIH-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 = 24811 nM (pChEMBL 4.610000133514404)
Descriptors: MW 234.23, ALogP 1.6, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1ccc2oc3cc(NCCN(C)C)ccc3c(=O)c2c1
InChIKey: XPEPALZZESYTMY-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  7730 nM (pChEMBL 5.111999988555908)
Descriptors: MW 312.37, ALogP 2.93, HBA 5, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N
InChIKey: HVUYNDDPSUNKLB-UFFVCSGVSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.41, ALogP 2.27, HBA 9, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HQAPWAGCLOKTMM-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 314.77, ALogP 4.74, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(C=Cc1cccs1)c1ccc(Cl)s1
InChIKey: MGBNVHNNELLVTE-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 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 254.76, ALogP 4.36, HBA 3, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Nc1nc(O)cc(N=Nc2ccc(O)cc2)n1
InChIKey: REZVRJZHTFIXDK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 231.22, ALogP 1.89, HBA 7, HBD 3, PSA 116.98, QED 0.68
Compound (SMILES): Cc1cccc(N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: XVOWEBAZMSTPSZ-WOJGMQOQSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: PRAFTWYPDIRGEQ-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 502.57, ALogP 3.73, HBA 8, HBD 3, PSA 125.4, QED 0.35
Compound (SMILES): C(=N/Nc1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: LIFAGXWKNDHBKS-HZHRSRAPSA-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 325.42, ALogP 5.14, HBA 3, HBD 1, PSA 29.32, QED 0.4