lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: ARCGSTOFFXSCJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 278.27, ALogP 1.07, HBA 6, HBD 0, PSA 80.16, QED 0.52
Compound (SMILES): COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: MELXVKLJUAWSEL-AREMUKBSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.94, ALogP 4.5, HBA 7, HBD 0, PSA 82.87, QED 0.4
Compound (SMILES): Nc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1
InChIKey: NZRATORTMDZJPL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3759 nM (pChEMBL 5.420000076293945)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2n1
InChIKey: PKLLVJDRYNEZSO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 457.58, ALogP 2.54, HBA 7, HBD 1, PSA 70.47, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 6051.12 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: MELXVKLJUAWSEL-AREMUKBSSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 487.94, ALogP 4.5, HBA 7, HBD 0, PSA 82.87, QED 0.4
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: MELXVKLJUAWSEL-AREMUKBSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 487.94, ALogP 4.5, HBA 7, HBD 0, PSA 82.87, QED 0.4
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5182 nM (pChEMBL 5.289999961853027)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 891.96 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: MELXVKLJUAWSEL-AREMUKBSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 487.94, ALogP 4.5, HBA 7, HBD 0, PSA 82.87, QED 0.4
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4929 nM (pChEMBL 5.307000160217285)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 > 14254 nM (pChEMBL 4.8460001945495605)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43795 nM (pChEMBL 4.359000205993652)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3342 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 11798 nM (pChEMBL 4.929999828338623)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AONFLTXJKGUEML-UHFFFAOYSA-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 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: GKEBHUWSZCPTCV-ZKHPSEPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as inhibition of nicotine-induced 86Rb+ efflux by liquid scintillation spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): COc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: KWOJIBUJJTZEOC-ZERQICDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 471.6, ALogP 6.11, HBA 5, HBD 0, PSA 55.84, QED 0.28
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: YVMRIPHNJBYXOO-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as inhibition of nicotine-induced 86Rb+ efflux by liquid scintillation spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.63, ALogP 5.65, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: XGEZUDQJNIYFQW-ZERQICDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as inhibition of nicotine-induced 86Rb+ efflux by liquid scintillation spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.65, ALogP 5.96, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(Br)C1
InChIKey: UTBUAVFDYQHIGH-RKDXNWHRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 269.14, ALogP 1.58, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: YPQGHFUUPYKNGV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.02, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CZZKJPXKIQSYIG-CIVDVNSDSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.45, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LOANEPWHIYMEFP-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.5, ALogP 7.13, HBA 3, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: DNUYGMNQOVIGHS-VELQMZPHSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.51, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LDZWKENMJPAGNP-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.53, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.27
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): COCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: DLGURUWOJXBSBL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 6.51, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: QSUIAADRHPEWFX-AXOPSHPNSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.54, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: CEOXGNJMXZWJQN-LKAYZFAWSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 590.49, ALogP 8.16, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](Cc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: VSAPHWRQSOISAC-DRBUINHISA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.52, ALogP 7.33, HBA 3, HBD 1, PSA 53.43, QED 0.32
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CCc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: ZBVKZZGLXYEMHP-JLEGFLNUSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.54, ALogP 7.72, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZNWVCAKJZMUPOM-UQOOMEHCSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RRGXKAKXTNYPGL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: UPUWYXFFSXXSRC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OOPAKBURCOARMM-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RKWFIBKKEUJEDN-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: IPUJNLYOMUMYHW-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.6, ALogP 7.02, HBA 4, HBD 1, PSA 66.32, QED 0.41
Compound (SMILES): Cc1cccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)n1.[Na+]
InChIKey: JSXMMGJHQTZCJH-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.56, ALogP 6.81, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: KMQBGFAMYGOHQP-UEOYQPODSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.59, ALogP 7.38, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CDMCOLKKMXAWKC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): Cn1cncc1[C@@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: YZFYPECRJZGSGJ-UIOOFZCWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.05, ALogP 4.7, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)cc1
InChIKey: WWDVDVKEFFDGFA-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.64, ALogP 0.76, HBA 8, HBD 5, PSA 152.23, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIKey: BGLLQJHWAUGNSA-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 546.63, ALogP 0.89, HBA 8, HBD 5, PSA 152.23, QED 0.31
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)cc1
InChIKey: WPFBXGBKFBKHDX-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.64, ALogP 0.76, HBA 8, HBD 5, PSA 152.23, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)CSCC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)N2
InChIKey: GPYWNBXZBJVOHR-FVMQRRFMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1380.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIKey: RMWGNQHVNZGMPM-HHHXNRCGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 732.8, ALogP 2.78, HBA 10, HBD 6, PSA 217.27, QED 0.07
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIKey: XDTZADJXKZVCAN-IONAWPRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1375.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CONC(=O)c1ccc(F)nc1)C(=O)N2
InChIKey: JCZHWFZLHYLGEG-CXOSAIITSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1832.04
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: GKEBHUWSZCPTCV-ZKHPSEPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)nc1-c1ccccc1
InChIKey: GTTKYBQOSRZOCU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.74, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: KHXPSURTKBYAGR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: QQRCJDXNQUJDOJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)cc1-c1ccccc1
InChIKey: GZHBXKUIUUITRQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.34, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CZZKJPXKIQSYIG-CIVDVNSDSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.45, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1
InChIKey: ZOPDDGXLIPKBAL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 4.15, HBA 6, HBD 1, PSA 74.25, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WEEIYDPFNLRICS-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.59, ALogP 3.54, HBA 7, HBD 1, PSA 87.14, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIKey: PSJQHHQUIVUEHD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 5.03, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LOANEPWHIYMEFP-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 502.5, ALogP 7.13, HBA 3, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: DNUYGMNQOVIGHS-VELQMZPHSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.51, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LDZWKENMJPAGNP-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.53, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.27
Compound (SMILES): CCCc1cc(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1
InChIKey: MFFYBKRVTCDKFD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.18, HBA 5, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1
InChIKey: OETMGSJJLMYDNZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.4, ALogP 3.99, HBA 5, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIKey: WPNFFQAYFPWCSA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 3.22, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ncccn2)CC1
InChIKey: IZKXPLXSSGNVGJ-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): COCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: DLGURUWOJXBSBL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 518.5, ALogP 6.51, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(c2ncccn2)CC1
InChIKey: IZKXPLXSSGNVGJ-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccccn2)CC1
InChIKey: OULLPXCGBDZCBG-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2cnccn2)CC1
InChIKey: WRDRWMJIOKNVGV-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncn2)CC1
InChIKey: YXKFRKLLGYRRFV-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: QSUIAADRHPEWFX-AXOPSHPNSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.54, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: CEOXGNJMXZWJQN-LKAYZFAWSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 >= 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.49, ALogP 8.16, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](Cc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: VSAPHWRQSOISAC-DRBUINHISA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.52, ALogP 7.33, HBA 3, HBD 1, PSA 53.43, QED 0.32
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CCc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: ZBVKZZGLXYEMHP-JLEGFLNUSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.54, ALogP 7.72, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(c2nccs2)CC1
InChIKey: KGHRCTVPNFRKBB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 3.83, HBA 7, HBD 1, PSA 74.5, QED 0.55
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(c2ccccn2)CC1
InChIKey: OULLPXCGBDZCBG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56