lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: BQFCYDNTDCNUCW-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  10 nM (pChEMBL 8)
Descriptors: MW 460.55, ALogP 3.53, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4ccc(C)cc4)cn23)cc(OC)c1OC
InChIKey: NEUVMISGSIICOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 833.72 nM (pChEMBL 6.078999996185303)
Descriptors: MW 417.47, ALogP 4.57, HBA 6, HBD 1, PSA 74.09, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1Cl
InChIKey: JOWVIORRJKMKLQ-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  17567 nM (pChEMBL 4.755000114440918)
Descriptors: MW 372.81, ALogP 3.55, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2c2ccccc12
InChIKey: GXCLXNQTXLNGOA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 464.57, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC
InChIKey: TZZOITOSVBLTCO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  589.85 nM (pChEMBL 6.229000091552734)
Descriptors: MW 440.54, ALogP 5.54, HBA 4, HBD 0, PSA 51.66, QED 0.38
Compound (SMILES): OC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: IXCZDEBCUXWWMQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 50522 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.33, ALogP 5.19, HBA 3, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): O=C(C=Cc1ccccn1)c1ccccc1O
InChIKey: RKZYMHSZANCMPI-UHFFFAOYSA-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 = 3003 nM (pChEMBL 5.519999980926514)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): NCCCC[C@H]1CN=C(S)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IZVQKFQCXBRPMK-AWEZNQCLSA-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 = 17410 nM (pChEMBL 4.760000228881836)
Descriptors: MW 413.43, ALogP 4.37, HBA 3, HBD 2, PSA 41.62, QED 0.4
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIKey: QHNYUWGJICBJJR-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 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 559.63, ALogP 5.07, HBA 10, HBD 1, PSA 103.35, QED 0.31
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): CCC(C)CCN1C(N(C)C)=NC[C@@H]1CC(C)C
InChIKey: AXERVDKDLITTAA-KZUDCZAMSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  6720 nM (pChEMBL 5.172999858856201)
Descriptors: MW 253.43, ALogP 3.07, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): Cc1ccc(OCCSC2=NN2c2cc(C)nc(N)n2)cc1
InChIKey: VTJYRDBSJBQIPP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14795.01 nM (pChEMBL 4.829999923706055)
Descriptors: MW 315.4, ALogP 2.58, HBA 7, HBD 1, PSA 76.4, QED 0.85
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1csc(COCCO)n1
InChIKey: GLBGMDYHCVIIJX-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 370.43, ALogP 3.7, HBA 6, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: OZJLYGNPVLMLEC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.41, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3csc4ccccc34)sc2c1
InChIKey: UQSGBQKVRZDCNY-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 366.51, ALogP 6.11, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC
InChIKey: QEGOQGDYOMALHR-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  2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 369.34, ALogP 2.45, HBA 8, HBD 1, PSA 121.41, QED 0.52
Compound (SMILES): O=C(CC(=O)c1cccnc1)c1ccccc1
InChIKey: FOMJZUPHLPTMFP-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.25, ALogP 2.54, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Br)cc1
InChIKey: QAFNBJDYAGBSQT-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 393.28, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1S(=O)(=O)N(C)C
InChIKey: KOVYOKIQKOITRV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92456 nM (pChEMBL 4.033999919891357)
Descriptors: MW 417.54, ALogP 1.4, HBA 6, HBD 1, PSA 85.85, QED 0.76
Compound (SMILES): Cc1nc2cc(Oc3nc(NCCN(C)C)nc4ccsc34)ccc2s1
InChIKey: QNRYHCVFLQSUAB-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 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 385.52, ALogP 4.38, HBA 8, HBD 1, PSA 63.17, QED 0.53
Compound (SMILES): Cc1cc2oc(C(=O)NCC(c3ccco3)N3CCCC3)c(C)c2cc1C
InChIKey: ZEBKKIOLKCHHJO-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 366.46, ALogP 4.52, HBA 4, HBD 1, PSA 58.62, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2F)ccc1OCc1ccc(Cl)cc1
InChIKey: GPEUIWYADYDNAT-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 385.82, ALogP 5.32, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: RMNWRBZETIXTCJ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
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 Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 7035 nM (pChEMBL 5.150000095367432)
Descriptors: MW 511.88, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cccs2)cc1
InChIKey: QGJLILLSTRZSLQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 0.79, HBA 6, HBD 3, PSA 124.68, QED 0.61
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1
InChIKey: BCHOWFWXCXJAQC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.29, ALogP 2.91, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(O)c1
InChIKey: LSTBTZFJDUAIEZ-RGVLZGJSSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 20789 nM (pChEMBL 4.679999828338623)
Descriptors: MW 343.39, ALogP 1.86, HBA 8, HBD 2, PSA 92.1, QED 0.61
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: BIDZLDPZFHAHJN-LPYMAVHISA-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 362.43, ALogP 3.98, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: IZEYKDVNMGVQJH-BQYQJAHWSA-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 342.78, ALogP 4.58, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2
InChIKey: CBAAPWVHONFTKW-OMFJNPMTSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 724.84, ALogP 6.04, HBA 9, HBD 2, PSA 134.44, QED 0.27
Compound (SMILES): CN1OC[C@@H]2CN[C@H](c3ccc(-c4cc5ccccc5o4)cc3)C[C@@H]21
InChIKey: UZQJBUXVAXUKCN-FHWLQOOXSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 51150 nM (pChEMBL 4.289999961853027)
Descriptors: MW 334.42, ALogP 4, HBA 4, HBD 1, PSA 37.64, QED 0.77
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIKey: ALQPUAZORGBAJA-RSAXXLAASA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  121 nM (pChEMBL 6.916999816894531)
Descriptors: MW 446.47, ALogP 3.8, HBA 4, HBD 2, PSA 70.13, QED 0.63
Compound (SMILES): COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC
InChIKey: STQJBAYKROBKRZ-HSMGORCGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 467.49, ALogP 0.81, HBA 8, HBD 1, PSA 102.58, QED 0.49
Compound (SMILES): COCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2nc2ccccc21
InChIKey: VBIVGEJXWFOZBG-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 95431 nM (pChEMBL 4.019999980926514)
Descriptors: MW 348.36, ALogP 1.69, HBA 7, HBD 0, PSA 79.01, QED 0.52
Compound (SMILES): COc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIKey: CMLRXYAQDKJATD-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3767 nM (pChEMBL 5.423999786376953)
Descriptors: MW 339.35, ALogP 2.45, HBA 7, HBD 1, PSA 86.47, QED 0.67
Compound (SMILES): CSc1nccc(Oc2ccccc2Cl)n1
InChIKey: TVSUNIJSWZFARR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 9992 nM (pChEMBL 5)
Descriptors: MW 252.73, ALogP 3.64, HBA 4, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCc1ccccc1
InChIKey: BSZDSEMSNHXVRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): Brc1ccc2nc(-c3ccco3)c(Cc3ccccc3)n2c1
InChIKey: IBYSEKUNBGPWKD-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6665 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.22, ALogP 4.95, HBA 3, HBD 0, PSA 30.44, QED 0.52
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O
InChIKey: SQFOJFJSLSNIAH-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.99, ALogP 0.97, HBA 7, HBD 2, PSA 125.12, QED 0.52
Compound (SMILES): OC(c1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)c[nH]1
InChIKey: JQXXKYVSDBKJAR-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  9872 nM (pChEMBL 5.00600004196167)
Descriptors: MW 337.18, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-BCUAHVTGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6656 nM (pChEMBL 5.179999828338623)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc4C3)nc(=O)n1CC2
InChIKey: AUZDIEKLVOOHRY-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 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 389.46, ALogP 3.05, HBA 6, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(OC)cc(NCc3ccc(CN)cc3)c3ncccc23)cc1.O=C(O)/C=C/C(=O)O
InChIKey: PHTXWHVZQKYWJJ-WLHGVMLRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 415.49, ALogP 5.12, HBA 6, HBD 2, PSA 78.63, QED 0.42
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: GKYHGVLVIJURKG-BDQAORGHSA-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  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 442.56, ALogP 3.39, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@@H](OC(=O)NCCCCCC)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: RKYRTIPYMUVMSM-CKIYMEHHSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3978 nM (pChEMBL 5.400000095367432)
Descriptors: MW 673.83, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.19
Compound (SMILES): Nc1ccc2c(c1)-c1ccc(F)cc1C2=O
InChIKey: AYSCNZVRTTWOHG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  76900 nM (pChEMBL 4.113999843597412)
Descriptors: MW 213.21, ALogP 2.62, HBA 2, HBD 1, PSA 43.09, QED 0.58
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n2c2ccccc12
InChIKey: QDRBOCNRSYJPQY-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 96.67, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)ccc1C2=O
InChIKey: NKARWVSZUPOVCS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 348.4, ALogP 3.82, HBA 5, HBD 0, PSA 68.09, QED 0.77
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIKey: HDCGFUARIURHJW-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 344.41, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1C
InChIKey: ZBFYPBHELYNALH-MDZDMXLPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4737 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.54, ALogP 2.64, HBA 6, HBD 0, PSA 69.89, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc(C(F)(F)F)c1
InChIKey: AWLLXENUFCGLHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.3, ALogP 4.54, HBA 7, HBD 1, PSA 99.41, QED 0.5
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)C1
InChIKey: IIZGVBUBKQFTED-JCMHNJIXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 552.68, ALogP 3.64, HBA 9, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O
InChIKey: AXNVHPCVMSNXNP-YSYFQUGBSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540340]
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1131.27
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2N(C)C)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: VYYUELHHWGUFLI-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 422.89, ALogP 5.49, HBA 4, HBD 1, PSA 49.64, QED 0.47
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: MIZCZACYTNFNBF-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  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.82, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): O=C(NCCN1CCC(C(=O)NCCc2ccccn2)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NHVZSLIRKYRWMU-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 430.55, ALogP 3.04, HBA 4, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: KEIQHZGKKKIWMH-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  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZCFXIPSPKDGCHW-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.33, ALogP 2.69, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)S(=O)(=O)c1ccccc1
InChIKey: QLJCFNHXABNXMS-JNHSIYEJSA-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 = 7442 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.56, ALogP 2.68, HBA 4, HBD 2, PSA 93.71, QED 0.64
Compound (SMILES): COc1ccccc1Cc1c(-c2cccc(Cl)c2)nc2ccc(Br)cn12
InChIKey: PQVPKSOAEMAHQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.73, ALogP 6.02, HBA 3, HBD 0, PSA 26.53, QED 0.4
Compound (SMILES): Clc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UQSCNYAHUAZDFV-ZVHZXABRSA-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 359.86, ALogP 5.79, HBA 3, HBD 1, PSA 29.32, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3ccc(Br)cn3c2Cc2cccc(F)c2)cc1OC
InChIKey: VIXDNGWKINORNJ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.3, ALogP 5.51, HBA 4, HBD 0, PSA 35.76, QED 0.41
Compound (SMILES): Cc1ccc(Nc2nc(O)c3ccccc3c2C(=O)c2ccccc2)cc1
InChIKey: ZKLCDEPJACKOQA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)C1Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1
InChIKey: MPWVSHJQQOVLBS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  14399 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 444.37, ALogP 4.32, HBA 6, HBD 1, PSA 78.91, QED 0.65
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 238.25, ALogP 3.11, HBA 4, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(CCc2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: SEWNDJCITNTHMW-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.62, ALogP 4.79, HBA 8, HBD 1, PSA 84.89, QED 0.33
Compound (SMILES): Oc1ccc(C[C@H]2CN([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CC2CCCCCC2)cc1
InChIKey: YONZQCMXPIWVTN-SPWOZAQASA-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 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 726.07, ALogP 6.76, HBA 5, HBD 3, PSA 65.45, QED 0.13
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: DJSUQGWXSNZBAV-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 330.84, ALogP 5.36, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Cl)cc1
InChIKey: LRSHQLKWDLSZQQ-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 348.83, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Brc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: WPEOBCLNAFCBSB-IZZDOVSWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 327.18, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CCc1ccc2nc(N3CCCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: LBRGYTYTAUVQNI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 268.4, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: INGUMVZZOPPYIJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5950 nM (pChEMBL 5.224999904632568)
Descriptors: MW 354.39, ALogP 4.06, HBA 4, HBD 1, PSA 89.31, QED 0.55
Compound (SMILES): COc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c(F)c1
InChIKey: ZIJGQNSQFXCOPF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.51, ALogP 4.11, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCC4CCCO4)c3)sc2c1
InChIKey: AQXRXRMLNFXZQK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 431.54, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): CCNC(=O)C1(C)CCCN(Cc2ccc(-c3ccccc3)o2)C1
InChIKey: MCJLDLJJLMOMOS-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 326.44, ALogP 3.68, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): Cc1oc2ncnc(N)c2c1C
InChIKey: BCCQRVLPINNELE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 163.18, ALogP 1.42, HBA 4, HBD 1, PSA 64.94, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(n1)NCCC2
InChIKey: DXIRHDQUVVQLGI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of His tagged UHRF1 tandem Tudor domain (unknown origin) using biotinylated-H3K9me3 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 162.24, ALogP 2.06, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): CCc1ccc2nc(N3CCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: YMYWRNREHHLJKZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 254.38, ALogP 4.1, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-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 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRRAUGJKMHOFMD-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  25077 nM (pChEMBL 4.60099983215332)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: PKTOLJZCUIVPGI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  74290 nM (pChEMBL 4.129000186920166)
Descriptors: MW 253.35, ALogP 1.71, HBA 5, HBD 2, PSA 63.81, QED 0.55
Compound (SMILES): O=C1C(=O)N(CCS(=O)(=O)c2ccccc2)c2ccc(F)cc21
InChIKey: RFOUVFXWSFJGGM-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  9360 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 333.34, ALogP 1.83, HBA 4, HBD 0, PSA 71.52, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-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 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: BQFCYDNTDCNUCW-FYZYNONXSA-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  60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 460.55, ALogP 3.53, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4ccc(C)cc4)cn23)cc(OC)c1OC
InChIKey: NEUVMISGSIICOG-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 417.47, ALogP 4.57, HBA 6, HBD 1, PSA 74.09, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1Cl
InChIKey: JOWVIORRJKMKLQ-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  25401 nM (pChEMBL 4.59499979019165)
Descriptors: MW 372.81, ALogP 3.55, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2c2ccccc12
InChIKey: GXCLXNQTXLNGOA-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  16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 464.57, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.37
Compound (SMILES): O=C(C=Cc1ccccn1)c1ccccc1O
InChIKey: RKZYMHSZANCMPI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65