lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(N3CCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: FQTAYTZFUCJWFY-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 240.35, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIKey: GRHBHZZFPXTTBH-IBGZPJMESA-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  4281 nM (pChEMBL 5.368000030517578)
Descriptors: MW 413.56, ALogP 5.27, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HEOYHMUESMJFDC-RIWXPGAOSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Binding affinity to human VPAC1 receptor by radioligand displacement assay
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3325.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1
InChIKey: ONBBHUSAFIUQFH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 333.37, ALogP 2.5, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): Cc1csc(N=Nc2ccc(N(C)C)cc2)[n+]1[O-]
InChIKey: WZSSFAANMFERST-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 5714 nM (pChEMBL 5.239999771118164)
Descriptors: MW 262.34, ALogP 3.17, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1
InChIKey: OPBBEFFBPBQJBA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  26266 nM (pChEMBL 4.580999851226807)
Descriptors: MW 352.46, ALogP 3.53, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Br)cc1
InChIKey: VPKDJPDXCGSRNJ-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 569.51, ALogP 5.14, HBA 6, HBD 1, PSA 64.6, QED 0.35
Compound (SMILES): Cc1ccsc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: NDVYQXXAKHEWLQ-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
InChIKey: AZVFIZVKGSPGPK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.35, ALogP 2.87, HBA 6, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(Nc1nc2c(Br)cccc2s1)c1ccc2c(c1)OCCO2
InChIKey: MWMPSWOBEJCOBM-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.25, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): C/C(=N\O)c1ccc2[nH]ccc2c1
InChIKey: OVIMWMKWQSVUSE-KPKJPENVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 174.2, ALogP 2.37, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4F5
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of LYPLA1 and LYPLA2: Gel-based Activity-Based Protein Profiling (ABPP) IC50 for off-target ABHD11. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2174, AID2202, AID2203, AID2233, AID504482, AID504498, AID504505, AID504507, AID504510, AID504520, AID504522, AID504892]
Measurement: IC50  15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: UHHNWWFTMUISMS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35882 nM (pChEMBL 4.445000171661377)
Descriptors: MW 359.43, ALogP 1.61, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1
InChIKey: CZUPDDPCMLOVKG-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 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 314.41, ALogP 4.43, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-XDHOZWIPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2o1
InChIKey: XJABTLQAFZZRLR-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 328.78, ALogP 4.95, HBA 4, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: BCDDRGDLUXQBCW-CMDGGOBGSA-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 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: GFIYISWSUOZJHK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  54100 nM (pChEMBL 4.267000198364258)
Descriptors: MW 324.77, ALogP 3.57, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: DNWFAYPREILVDY-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 444, ALogP 3.62, HBA 7, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-BOPFTXTBSA-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 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N(c1ccccc1)c1nc(-c2ccccc2)ns1
InChIKey: CJHULLFDSSBFHG-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 439.46, ALogP 6.13, HBA 4, HBD 0, PSA 46.09, QED 0.38
Compound (SMILES): O=C(O)CCc1nc(O)c2ccccc2n1
InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.35, HBA 4, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RLEBFVHVTLQPHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 533.52, ALogP 2.74, HBA 9, HBD 2, PSA 182.45, QED 0.2
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
InChIKey: ZUQGGIPILNWNRC-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 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.38, ALogP 2.54, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: FAXGDSGIEMETRS-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 358.89, ALogP 5.99, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1
InChIKey: MUSVVOMAOFJUNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 32609.2 nM (pChEMBL 4.489999771118164)
Descriptors: MW 468.36, ALogP 2.98, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1F
InChIKey: BYNNMFIZPNCDST-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 359.47, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): CC(O)(c1cccc(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: ZLAVWILMFCKTBE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  16203 nM (pChEMBL 4.789999961853027)
Descriptors: MW 377.46, ALogP 3.61, HBA 5, HBD 1, PSA 67.26, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGRJECZSBXFWGM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 508.42, ALogP 3.16, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(Br)cc3s2)c1
InChIKey: VRMHFOQOIVPKLZ-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 425.33, ALogP 4.1, HBA 5, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): CCc1cccc2sc(NC(=O)c3cccc(F)c3)nc12
InChIKey: BHAYQMWJRMBZSN-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 300.36, ALogP 4.25, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: PPYTWPWOPSVKLI-FYJGNVAPSA-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 431.34, ALogP 3.59, HBA 7, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): CCOC1=CC2=C(C(=O)C(Cl)=CC2=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@H]12
InChIKey: IMFGBVLBRSPBOJ-XZZVZQAVSA-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  813.65 nM (pChEMBL 6.090000152587891)
Descriptors: MW 510.01, ALogP 4.48, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): Cc1ccc2nc(N3CCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: FQTAYTZFUCJWFY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 240.35, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIKey: GRHBHZZFPXTTBH-IBGZPJMESA-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  2830 nM (pChEMBL 5.547999858856201)
Descriptors: MW 413.56, ALogP 5.27, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HEOYHMUESMJFDC-RIWXPGAOSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of [125I]VIP from human recombinant VIP1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3325.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1
InChIKey: ONBBHUSAFIUQFH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  27900 nM (pChEMBL 4.553999900817871)
Descriptors: MW 333.37, ALogP 2.5, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Br)cc1
InChIKey: VPKDJPDXCGSRNJ-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  21200 nM (pChEMBL 4.673999786376953)
Descriptors: MW 569.51, ALogP 5.14, HBA 6, HBD 1, PSA 64.6, QED 0.35
Compound (SMILES): Cc1ccsc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: NDVYQXXAKHEWLQ-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
InChIKey: AZVFIZVKGSPGPK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.35, ALogP 2.87, HBA 6, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(Nc1nc2c(Br)cccc2s1)c1ccc2c(c1)OCCO2
InChIKey: MWMPSWOBEJCOBM-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.25, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): C/C(=N\O)c1ccc2[nH]ccc2c1
InChIKey: OVIMWMKWQSVUSE-KPKJPENVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 174.2, ALogP 2.37, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: Inhibition of recombinant mouse DAGLbeta expressed in HEK293T cell membranes using PNP butyrate as substrate by colorimetric assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1
InChIKey: CZUPDDPCMLOVKG-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 314.41, ALogP 4.43, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-XDHOZWIPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Mixed type inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2o1
InChIKey: XJABTLQAFZZRLR-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 328.78, ALogP 4.95, HBA 4, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: BCDDRGDLUXQBCW-CMDGGOBGSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: DNWFAYPREILVDY-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 444, ALogP 3.62, HBA 7, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-BOPFTXTBSA-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 = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N(c1ccccc1)c1nc(-c2ccccc2)ns1
InChIKey: CJHULLFDSSBFHG-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 439.46, ALogP 6.13, HBA 4, HBD 0, PSA 46.09, QED 0.38
Compound (SMILES): O=C(O)CCc1nc(O)c2ccccc2n1
InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.35, HBA 4, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: FAXGDSGIEMETRS-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 358.89, ALogP 5.99, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1
InChIKey: MUSVVOMAOFJUNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 41050 nM (pChEMBL 4.389999866485596)
Descriptors: MW 468.36, ALogP 2.98, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1F
InChIKey: BYNNMFIZPNCDST-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 359.47, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGRJECZSBXFWGM-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  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 508.42, ALogP 3.16, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(Br)cc3s2)c1
InChIKey: VRMHFOQOIVPKLZ-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 425.33, ALogP 4.1, HBA 5, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): CCc1cccc2sc(NC(=O)c3cccc(F)c3)nc12
InChIKey: BHAYQMWJRMBZSN-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 300.36, ALogP 4.25, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: PPYTWPWOPSVKLI-FYJGNVAPSA-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 431.34, ALogP 3.59, HBA 7, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): CCOC1=CC2=C(C(=O)C(Cl)=CC2=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@H]12
InChIKey: IMFGBVLBRSPBOJ-XZZVZQAVSA-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  1346 nM (pChEMBL 5.870999813079834)
Descriptors: MW 510.01, ALogP 4.48, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIKey: GRHBHZZFPXTTBH-IBGZPJMESA-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  2620 nM (pChEMBL 5.581999778747559)
Descriptors: MW 413.56, ALogP 5.27, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HEOYHMUESMJFDC-RIWXPGAOSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at PAC1R in human SH-SY5Y cells assessed as cAMP accumulation incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3325.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1
InChIKey: ONBBHUSAFIUQFH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  64765 nM (pChEMBL 4.189000129699707)
Descriptors: MW 333.37, ALogP 2.5, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): C/C(=N\O)c1ccc2[nH]ccc2c1
InChIKey: OVIMWMKWQSVUSE-KPKJPENVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 174.2, ALogP 2.37, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell membranes using PNP butyrate as substrate by colorimetric assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-XDHOZWIPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Mixed type inhibition of human recombinant GST-tagged LRRK2 G2019S mutant (970 residues) expressed in baculovirus expression system assessed as enzyme-substrate-inhibitor complex by Michaelis-Menten kinetics in presence of varying level of ATP
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): O=C(O)CCc1nc(O)c2ccccc2n1
InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by chemiluminescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 218.21, ALogP 1.35, HBA 4, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1
InChIKey: MUSVVOMAOFJUNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 32610 nM (pChEMBL 4.489999771118164)
Descriptors: MW 468.36, ALogP 2.98, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HEOYHMUESMJFDC-RIWXPGAOSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at VPAC1 in human SH-SY5Y cells assessed as cAMP accumulation incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3325.85
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): C/C(=N\O)c1ccc2[nH]ccc2c1
InChIKey: OVIMWMKWQSVUSE-KPKJPENVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 174.2, ALogP 2.37, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFV4
Assay: Inhibition of ABHD11 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): O=C(O)CCc1nc(O)c2ccccc2n1
InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 218.21, ALogP 1.35, HBA 4, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1
InChIKey: MUSVVOMAOFJUNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 41052.6 nM (pChEMBL 4.389999866485596)
Descriptors: MW 468.36, ALogP 2.98, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HEOYHMUESMJFDC-RIWXPGAOSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at VPAC2 in human SH-SY5Y cells assessed as cAMP accumulation incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3325.85
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of human APT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44