lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ras-related protein Rab-27A (SINGLE PROTEIN), Homo sapiens
UniProt: P51159
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ras-related protein Rab-6A (SINGLE PROTEIN), Homo sapiens
UniProt: P20340
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Rab-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5HYI8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: GTP-binding nuclear protein Ran (SINGLE PROTEIN), Homo sapiens
UniProt: P62826
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Septin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Exosome RNA helicase MTR4 (SINGLE PROTEIN), Homo sapiens
UniProt: P42285
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Structural maintenance of chromosomes protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14683
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XUHVEOJQELBGLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 330.9, ALogP 6.15, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCC2)cc1
InChIKey: SMXHVRTWHDVNLR-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.61, ALogP 4.88, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1C12CN3CC1C2C3
InChIKey: RGULZVLKCSFCSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 309.39, ALogP 1.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1
InChIKey: FXBXWJPMXQHOGD-UVTIVQHFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M5 required to produce half maximal effect
Measurement: ED50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2
InChIKey: UBWZQILFMCCHFE-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN2CCCC2)cc1
InChIKey: QYEHSHNAGORASG-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 496.65, ALogP 4.03, HBA 6, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Clc1cc(Cl)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: XGQNOXOBJWAAST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.35, ALogP 3.8, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RXACNOPCOXTCRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.9, ALogP 3.29, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: FVWGKRAXWKLEHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from human Adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.38, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCn2ccnc2)cc1
InChIKey: FFXFVLXCASZGIZ-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 493.61, ALogP 3.83, HBA 7, HBD 3, PSA 106.51, QED 0.29
Compound (SMILES): Fc1cccc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: SODRRRZUYQZNNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.45, ALogP 2.63, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCN(C)CC2)cc1
InChIKey: KSKVIZXIXFRARN-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 496.65, ALogP 4.03, HBA 6, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for binding affinity towards sigma opioid receptor using [3H]DTG in guinea pig ileum
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1
InChIKey: KFWGKECULQNZER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 1.2 mg/kg via intraperitoneal administration
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 316.45, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCCNc1ccc(OCc2ccccc2)cc1
InChIKey: KALFEJDRRGDYIW-MHZLTWQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.63, ALogP 5.12, HBA 4, HBD 4, PSA 95.25, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCCNc1ccc(OCC2CCCC2)cc1
InChIKey: PNKXLJDDFHZRNW-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.65, ALogP 5.11, HBA 4, HBD 4, PSA 95.25, QED 0.27
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(N(C)C)cc2)cc1)C3
InChIKey: VZQMDJANNYGGGA-XQNSMLJCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.59, ALogP 5.1, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C3
InChIKey: BYSMWZCBEVBFDX-KEBDBYFISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): NCCOc1cccc2c1CC(=O)N2
InChIKey: JZOOPCSBOXTVMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 192.22, ALogP 0.52, HBA 3, HBD 2, PSA 64.35, QED 0.73
Compound (SMILES): Fc1ccc(C#CCSc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: DCPILGGEARJJCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 343.45, ALogP 2.63, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WALQYOULPGRLLM-NDEPHWFRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 487.64, ALogP 5.2, HBA 4, HBD 3, PSA 79.46, QED 0.29
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1C12CN3CC1C2C3
InChIKey: YRHXYFPBQSSIPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.46, ALogP 2.49, HBA 5, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(I)cc2)cc1)C3
InChIKey: KGJDXAAGCHWOKN-KGENOOAVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.42, ALogP 5.64, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for binding affinity towards sigma opioid receptor using [3H]DTG in guinea pig ileum
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C)cc2)cc1
InChIKey: BMDHIXFGIMLKSR-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: BCHIMBJKORTZTR-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)cc1
InChIKey: CBACKTMMJCDOHA-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.49, ALogP 3.07, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C3
InChIKey: ZYHCYMHJNGYMOI-KGENOOAVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 455.52, ALogP 6.05, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-VWPQPMDRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: QHPIGRYLFNRDAQ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.55, ALogP 3.63, HBA 4, HBD 3, PSA 79.46, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC3CCCC3)cc2)cc1
InChIKey: YIEQKSSVMDZCNO-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.64, ALogP 4.64, HBA 5, HBD 3, PSA 88.69, QED 0.36
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(OC)cc2)cc1)C3
InChIKey: AMHYXJZDPUGVJV-PXLXIMEGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.55, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: GOIYUNROIAKNAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.5, ALogP 5.01, HBA 2, HBD 1, PSA 28.26, QED 0.65
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: SHFZELZOQAXTFF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21555
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 1 in rat
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 525.14, ALogP 6.3, HBA 6, HBD 1, PSA 51.55, QED 0.28
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: OISRDGHGSAOFKW-HQMOCYJASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from Staphylococcus aureus
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.47, ALogP 0.47, HBA 9, HBD 3, PSA 171.4, QED 0.22
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: LXDHZRTUYAIKTN-REVAVSARSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from Staphylococcus aureus
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.38, ALogP -0.16, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): Cc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HFKXVGCPIICBSU-SFHVURJKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: XTHNRGZLGVFIMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: OVYHMFCSGFXUKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDROKKYSSQPXQO-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor expressed in CHO cells on the rat brain.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 696.83, ALogP 2.01, HBA 8, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): Fc1cc(F)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: PWWRRPYBOJIFFS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.44, ALogP 2.77, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): COc1ccc(F)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: YMQYXUZWOQEIQD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.47, ALogP 4.35, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: SRYPGDMXSHZMAX-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.53, ALogP 3.55, HBA 4, HBD 4, PSA 95.25, QED 0.38
Compound (SMILES): O=C(CCc1cccc(O)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QHVYHCDWMCLHQB-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 345.83, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C(CCc1cccc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: ZTODQCQSAAIXEK-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.86, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCOCC2)cc1
InChIKey: LHIKIUGGPSXLJE-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 483.61, ALogP 4.11, HBA 6, HBD 3, PSA 97.92, QED 0.39
Compound (SMILES): Clc1ccc(C#CCSc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: SUBPARYZKRHSAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.91, ALogP 3.15, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Clc1cccc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RFJAHAPHRGJPNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.91, ALogP 3.15, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: RSGITHTZWHPLBS-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 484.62, ALogP 3.16, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): Fc1cc(Cl)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: INFRTOXKNDVOFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.83, ALogP 2.57, HBA 5, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): Fc1cc(F)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RWIBKAGXMHMEFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.37, ALogP 2.06, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)cc2)cc1)C3
InChIKey: VPTOTYACZAFVTR-KGENOOAVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)cc2Cl)cc1)C3
InChIKey: KGKXCYKTCAZJLO-XDHOZWIPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCc2ccncc2)cc1
InChIKey: BZXPVORDSGFJNN-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.6, ALogP 4.53, HBA 6, HBD 3, PSA 101.58, QED 0.3
Compound (SMILES): Cc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1
InChIKey: BJEVPNLKGSXRCN-SFHVURJKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C3
InChIKey: ATYNXWRLGPHOHU-UDWIEESQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1)C3)c1ccccc1
InChIKey: VCKHLRWJCSMYCV-ZVHZXABRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.96, ALogP 8.67, HBA 3, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: NRZHEKZOMMPQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]8-OH-DPAT. 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.59, ALogP 7.55, HBA 2, HBD 0, PSA 8.17, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: UIVHFGGSZLLTNW-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.77, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)C(C(=O)O)C(=O)O
InChIKey: AXEUOKNNJBAYHR-LYUPYXBQSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 428.61, ALogP 6.29, HBA 2, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): C#CC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: PWBXNTTVFODEME-HNASFABUSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 340.49, ALogP 4, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CN(C)CCOC(=O)COc1ccc(Cl)cc1
InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.72, ALogP 1.82, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): C[C@@]1(OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: USEYXZSHZLLAJS-KPURRNSFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 564.55, ALogP 2.54, HBA 10, HBD 7, PSA 202.72, QED 0.16
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)P1(=O)OCCCO1
InChIKey: HRNBOFCWYIICIY-VZTVMPNDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of monkey plasma renin
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 654.77, ALogP 2.89, HBA 9, HBD 4, PSA 155.53, QED 0.24
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(Cc1ccccc1)OS(=O)(=O)O
InChIKey: LGASRMMEBZXNCQ-VNWRSKMZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.59, ALogP 5.61, HBA 3, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CC1=C(CC(CC(=O)c2ccccc2)C(C(=O)O)C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIKey: ZYOKZHUAKFOOGA-PVHKUYRHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.58, ALogP 5.99, HBA 3, HBD 2, PSA 91.67, QED 0.29
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: PUKKYURTEBJMKJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CN(CCOc1cccc2c1CC(=O)N2)Cc1ccccc1
InChIKey: ZCTQZPVZSXAFAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 6262 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.37, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: CXTXIOKJMBPYTQ-UWMRZMSRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 372.57, ALogP 5.55, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIKey: VIWOVTLDNLVWAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.46, ALogP 3.37, HBA 5, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: RYXXRKZWJMNUEJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human dopamine receptor D4 using [125I]IABN as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.31, ALogP 5.11, HBA 5, HBD 1, PSA 54.04, QED 0.44
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: QKRIDFDTGDPMGX-SFHVURJKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(F)c1
InChIKey: SEXCTFJUJONZSQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory concentration against Angiotensin II receptor type 2 with [125I]-[Sar1,Ile8]Ang II
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.66, ALogP 5.67, HBA 7, HBD 1, PSA 107.36, QED 0.23
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HNNOXKQPSGFWPP-SFHVURJKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 343.85, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: WOWYFQWPMWYJNL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc(O)sc3c2)CC1
InChIKey: WLRGRIASWLNOKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Affinity towards 5-hydroxytryptamine 2A receptor in membranes from bovine frontal cortex using [3H]ketanserin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.49, ALogP 3.38, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 507.43, ALogP 4.05, HBA 6, HBD 1, PSA 69.26, QED 0.49