lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.99, ALogP 0.97, HBA 7, HBD 2, PSA 125.12, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc4C3)nc(=O)n1CC2
InChIKey: AUZDIEKLVOOHRY-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.46, ALogP 3.05, HBA 6, HBD 0, PSA 56.59, QED 0.69
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 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  35 nM (pChEMBL 7.455999851226807)
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: 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  34738 nM (pChEMBL 4.459000110626221)
Descriptors: MW 673.83, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZCFXIPSPKDGCHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.33, ALogP 2.69, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): Clc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UQSCNYAHUAZDFV-ZVHZXABRSA-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 359.86, ALogP 5.79, HBA 3, HBD 1, PSA 29.32, QED 0.35
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-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 = 1750 nM (pChEMBL 5.760000228881836)
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: Displacement of [3H]epibatidine from alpha3beta4 nAChR in human SH-SY5Y cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: DJSUQGWXSNZBAV-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 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 330.84, ALogP 5.36, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Brc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: WPEOBCLNAFCBSB-IZZDOVSWSA-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 327.18, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCC4CCCO4)c3)sc2c1
InChIKey: AQXRXRMLNFXZQK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 431.54, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: PKTOLJZCUIVPGI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67046 nM (pChEMBL 4.173999786376953)
Descriptors: MW 253.35, ALogP 1.71, HBA 5, HBD 2, PSA 63.81, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 23090 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
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: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 25145 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.88, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): COCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2nc2ccccc21
InChIKey: VBIVGEJXWFOZBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 23770 nM (pChEMBL 4.619999885559082)
Descriptors: MW 348.36, ALogP 1.69, HBA 7, HBD 0, PSA 79.01, QED 0.52
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: 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 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 673.83, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZCFXIPSPKDGCHW-LICLKQGHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.33, ALogP 2.69, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by colorimetric assay
Measurement: IC50 = 13.19 nM (pChEMBL 7.880000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): COCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2nc2ccccc21
InChIKey: VBIVGEJXWFOZBG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 33720 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.36, ALogP 1.69, HBA 7, HBD 0, PSA 79.01, QED 0.52
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZCFXIPSPKDGCHW-LICLKQGHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.33, ALogP 2.69, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by colorimetric assay
Measurement: IC50 = 13.21 nM (pChEMBL 7.880000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-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 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  23300 nM (pChEMBL 4.632999897003174)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 11.02 nM (pChEMBL 7.960000038146973)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay technique
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay technique
Measurement: IC50 = 16.41 nM (pChEMBL 7.789999961853027)
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), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
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): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR in human SH-SY5Y cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 23090 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): Cn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O
InChIKey: AJMIFZLEDTUBTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at non-inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by manual patch-clamp electrophysiological assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.43, ALogP 2.95, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 467.26, ALogP 2.36, HBA 9, HBD 1, PSA 119.4, QED 0.58
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIKey: OLFQIHGVKPQPCF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 449.9, ALogP 2.25, HBA 9, HBD 1, PSA 100.27, QED 0.63
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIKey: WSZOBKWISDXEFE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.89, ALogP 1.64, HBA 10, HBD 1, PSA 113.16, QED 0.62
Compound (SMILES): COc1ccc(Cl)c(N2CC3CN(c4ncc(-c5nnn(CC(=O)O)n5)s4)CC3C2)c1
InChIKey: LUBIGWIZKPNYAR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 461.94, ALogP 2.12, HBA 10, HBD 1, PSA 109.5, QED 0.59
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1
InChIKey: UBCCMDWWWBPHGT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.86, ALogP 2, HBA 9, HBD 1, PSA 100.27, QED 0.66
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3C[C@@H]4C[C@H]3CN4c3cc(F)ccc3Cl)s2)n1
InChIKey: HEZALYJTWXTLDU-QWRGUYRKSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 435.87, ALogP 2.14, HBA 9, HBD 1, PSA 100.27, QED 0.65
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4(C3)CN(c3cc(F)ccc3Cl)C4)s2)n1
InChIKey: KNOWTUGIWCELJY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.87, ALogP 2, HBA 9, HBD 1, PSA 100.27, QED 0.65
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4(CCN(c5cc(F)ccc5Cl)CC4)C3)s2)n1
InChIKey: WACIANWZHIPPJR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.93, ALogP 2.78, HBA 9, HBD 1, PSA 100.27, QED 0.62
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)CN(c3cc(F)ccc3Cl)C4)s2)n1
InChIKey: AILTXRICMKUDKL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.93, ALogP 2.78, HBA 9, HBD 1, PSA 100.27, QED 0.62
Compound (SMILES): CC(NC1CC1c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PAXGPAVOMLKKDQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.38, ALogP 3.66, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIKey: ACGHLMNRRAVGJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO B
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.47, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13
Compound (SMILES): CCC(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: ADQHYBHAWCALRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 461.56, ALogP 5.56, HBA 5, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CCC1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: YFIOLYLOWBMXCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 1, PSA 73.74, QED 0.55
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21
InChIKey: LNURWTKYEXJMRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change after measured for 90 secs by fluorimetry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: UWHADYICFLSYED-AOOOYVTPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 287.34, ALogP 1.52, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4c(F)c(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: TYMUPJRAJQBISE-OCAPTIKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.32, ALogP 1.8, HBA 3, HBD 2, PSA 59.01, QED 0.48
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIKey: GVIWSGSJHUJNTC-PHIMTYICSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.35, ALogP 1.38, HBA 3, HBD 2, PSA 59.01, QED 0.61
Compound (SMILES): O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: HTSQRRQNKJNSLH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.09, ALogP 2.59, HBA 2, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: XFWJBSSSWQZGAD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26