lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by scintillation proximity assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GST-tagged ROR gamma LBD (amino acids 250 to 518)/LxxLL motif containing SRC1 derived peptide (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) using Ub-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 50 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using Ub-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 50 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin) using hemoglobin as substrate after 30 min by spectrophotometric analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to recombinant Influenza A virus (A/California/04/2009 (H1N1)) hemagglutinin by SPR assay
Measurement: Kd = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to yeast GAL4 DNA-binding domain fused human RORgammaT measured after 24 hrs by cellular luciferase based assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) expressed in CHO cells assessed as activation of intracellular cAMP production by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: UIFFGJRELUIVDZ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human soluble tissue factor (1 to 219 residues) expressed in Escherichia coli/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.53, ALogP 4.04, HBA 4, HBD 5, PSA 117.02, QED 0.21
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-nicotine from alpha4beta2 nicotine acetylcholine receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(N[C@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1cc2ccccc2[nH]1
InChIKey: UAKPKMPDGGVRLK-WMLDXEAASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.37, ALogP 2.01, HBA 3, HBD 3, PSA 102.5, QED 0.66
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against Cholecystokinin type A receptor using [125I](BH)-CCK-8 as radioligand in rat pancreas.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1
InChIKey: PHBYXZOOMZWWIN-VXKWHMMOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 430.5, ALogP 3.94, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(=O)Nc1cccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: QIOIVBRPECJGDP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.32, ALogP 1.08, HBA 5, HBD 2, PSA 97.27, QED 0.79
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: BDVFAVBKAXMDIW-OALUTQOASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.4, ALogP 2.69, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2F)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: PTRUXWJSDOHQKH-LPHOPBHVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.39, ALogP 2.82, HBA 3, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2F)C[C@@H]1C(=O)O)c1cnc2ccccc2c1
InChIKey: AWUOWMONZJSVLQ-KSSFIOAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.37, ALogP 2.22, HBA 4, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21
InChIKey: VIDCTSLIEZMQRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at recombinant human N-terminal FLAG/eYFP-fused GPR35a expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment by path hunter assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.31, ALogP 1.24, HBA 6, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): O=C(N[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1C(=O)O)c1cc2ccccc2[nH]1
InChIKey: HWKULYMHVBKFRC-YJBOKZPZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.4, ALogP 2.01, HBA 3, HBD 3, PSA 102.5, QED 0.63
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Displacement of [125I]- ChTX from human T cell voltage-gated potassium channel subunit Kv1.3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: WTFXJFJYEJZMFO-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (247 to 492 residues) (unknown origin) peptidase domain expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based microscopic analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 2.1, HBA 4, HBD 4, PSA 118.2, QED 0.34
Compound (SMILES): CCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: YDTUSTDADUHRPH-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against the cloned human Beta-3 adrenergic receptor was measured by its by its ability to stimulate adenylyl cyclase
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.7, ALogP 3.07, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n2C)CCC(C)(C)O1
InChIKey: NLZAWUVAIXEENQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 expressed in L929 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 273.33, ALogP 2.65, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(C)(C)CC2
InChIKey: QKYGYGWDLFBXPC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Sc1ccccc1
InChIKey: OGIUPCNSPIXREF-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.35
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): CNC(=O)C(=O)[C@H](CCCCN)NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: YLLZSPVECHDDAD-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.61, ALogP 1.71, HBA 7, HBD 3, PSA 145.39, QED 0.3
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: YZZSRMCQLWIQSL-PMERELPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 664.79, ALogP 4.98, HBA 9, HBD 4, PSA 180.64, QED 0.08
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc1ccccn1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: CLSTYGLCOPWTNA-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 572.69, ALogP 2.68, HBA 8, HBD 3, PSA 158.28, QED 0.2
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1cccc(N)c1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: YDSJBCIWSUNWBS-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.69, ALogP 3.19, HBA 8, HBD 4, PSA 171.41, QED 0.14
Compound (SMILES): COCc1cc(Br)ccc1Sc1ccccc1CN(C)C
InChIKey: JALKWQKISRAMLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 366.32, ALogP 4.81, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COCc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)nc1C
InChIKey: NMSVIIOZSZCAID-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.47, ALogP 4.27, HBA 6, HBD 1, PSA 85.81, QED 0.5
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3)cc1
InChIKey: ZRVOLZXRGXGYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): CC(=O)N(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: YSALQHPMBKCQDP-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Compound was evaluated for the inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.47, ALogP 1.52, HBA 8, HBD 5, PSA 196.04, QED 0.3
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O
InChIKey: PVKSSXLBKTYXKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.36, ALogP 3.49, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CNCc1ccccc1Sc1ccc(I)cc1CO
InChIKey: OSNXAVGNELKROQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 385.27, ALogP 3.65, HBA 3, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Nc1nc(O)c2cc(CN(Cc3cnc(O)nc3O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: NFGJKOGHIPZGRR-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 563.53, ALogP 1.37, HBA 12, HBD 7, PSA 245.21, QED 0.14
Compound (SMILES): Nc1nc(O)c2cc(CN(Cc3cccc(F)c3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: KBTQPTIDWDQLAO-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 547.54, ALogP 3.31, HBA 8, HBD 5, PSA 178.97, QED 0.19
Compound (SMILES): Nc1nc(O)c2cc(CN(CC(=O)c3ccccc3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: XEGWGNSMRDJJNQ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.56, ALogP 2.85, HBA 9, HBD 5, PSA 196.04, QED 0.16
Compound (SMILES): COc1ccc(CCCCNCCOc2c(F)ccc3c2OCCC3)cc1
InChIKey: TVNIVNPKPOOYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): Nc1nc(O)c2cc(CN(CCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: KKNPESJUCXLSLY-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 511.49, ALogP 1.45, HBA 9, HBD 6, PSA 216.27, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WYVIXXFYGCFCER-SEYYENCXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Binding affinity for Endothelin A receptor was determined in murine 3T3 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)CCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WYVIXXFYGCFCER-GZTXFBAOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Binding affinity for Endothelin A receptor was determined in murine 3T3 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: WYVIXXFYGCFCER-HNGSJTHNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Binding affinity for Endothelin A receptor was determined in murine 3T3 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.05
Compound (SMILES): Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(F)cc1CO
InChIKey: VDTKSTIXTLSVGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.39, ALogP 3.53, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(CCc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: CTMSZHSGLSPTKS-HSALFYBXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin using the synthetic substrate chromozym TH
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.57, ALogP 1.23, HBA 4, HBD 3, PSA 130.88, QED 0.21
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2cccnc2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: QLMOBIVSZIUHQP-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 650.76, ALogP 4.79, HBA 9, HBD 3, PSA 167.51, QED 0.12
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(OC)cc3c2OCCC3)cc1
InChIKey: USBMLMLDKIBGBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 385.5, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.59
Compound (SMILES): Nc1ccc2ccccc2c1
InChIKey: JBIJLHTVPXGSAM-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Nc1nc(O)c2cc(CN(CC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: CUDSTWFEYRLXCK-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.46, ALogP 1.06, HBA 9, HBD 6, PSA 216.27, QED 0.22
Compound (SMILES): COc1ccc(CCCCNCCOc2cccc3c2OCCC3)cc1
InChIKey: RHNWSBLMCVFMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 355.48, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.65
Compound (SMILES): COc1ccc(CCCCNCCOc2ccc(F)c3c2OCCC3)cc1
InChIKey: BEDFAHBKPZRACP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): N#Cc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: BSYWTKZXPDAYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 6496 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.4, ALogP 2.82, HBA 9, HBD 1, PSA 123.85, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(CO)(CO)O3)c2nc(-c3ccco3)nn12
InChIKey: XWPUNBYJQDUILR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells; ranges from 363-514
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.45, ALogP 1.4, HBA 12, HBD 3, PSA 158.98, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)n3)cc2c1
InChIKey: LBKHEHIDDIEBSX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.48, ALogP 4.67, HBA 7, HBD 1, PSA 97.74, QED 0.47
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZWERJHJGEYCEAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.43, ALogP 1.81, HBA 10, HBD 2, PSA 154.43, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(C(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: UDSMQGVVBMEYMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 4927 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.4, ALogP 2.65, HBA 9, HBD 2, PSA 137.36, QED 0.44
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: FBUKJAAEILOWIH-UUBDWIOCSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 746.84, ALogP 6.24, HBA 6, HBD 6, PSA 186.92, QED 0.06
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: HBZHNGXTQIMEIU-XKIVXYIBSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 619.66, ALogP 5.32, HBA 5, HBD 5, PSA 157.82, QED 0.12
Compound (SMILES): CC(C)C(CP(=O)([O-])C(NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: VRXRRNCCNZYIAK-WYYHBXGXSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 571.61, ALogP 4.73, HBA 5, HBD 5, PSA 157.82, QED 0.19
Compound (SMILES): Nc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1
InChIKey: CMTBKRRPDXVGHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase (RT) assay in CEM-SS cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.61, ALogP 4.63, HBA 3, HBD 1, PSA 43.84, QED 0.75
Compound (SMILES): CCC1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C)C1=O
InChIKey: KMNYYAJYASNHCC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.54, ALogP 4.89, HBA 5, HBD 0, PSA 71.15, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: MWQLSGCFGLUGJI-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.44, ALogP 1.26, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: CNEVAKTYBKERIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 2153-2891
Measurement: Ki = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.55, ALogP 0.53, HBA 12, HBD 3, PSA 177.9, QED 0.24
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: BFNKDYGFBHIHCK-HKFKFLNISA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 755.88, ALogP 4.1, HBA 7, HBD 7, PSA 220.78, QED 0.05
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2c(Cl)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: AVCDEWJXZNTXSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay in CEM-SS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.6, ALogP 4.95, HBA 4, HBD 0, PSA 60.96, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@@H]1N
InChIKey: IIIHFJUFPWPHFQ-LXTVHRRPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.41, ALogP -0.16, HBA 5, HBD 4, PSA 115.89, QED 0.57
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-ASWWRILVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: KONBPLQODFVTJW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.47, ALogP 4.48, HBA 6, HBD 3, PSA 121.52, QED 0.34
Compound (SMILES): Nc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: QXXUKKUVQMADQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 374.41, ALogP 2.53, HBA 9, HBD 2, PSA 126.08, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: XUSCPSATZZCPRH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.46, ALogP 2.5, HBA 11, HBD 1, PSA 135.59, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ONKVOHAWCUQFLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 4494 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.46, ALogP 3.13, HBA 10, HBD 1, PSA 126.36, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BGHPOLZHWXBMGO-NTZARQNWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.55, ALogP 3.42, HBA 4, HBD 6, PSA 151.75, QED 0.19
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1Sc1ccc(Cl)cc1Cl
InChIKey: JRTOBKVVIBBEQD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 360.27, ALogP 5.26, HBA 4, HBD 0, PSA 41.61, QED 0.64
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Isopentenyl-diphosphate Delta-isomerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35760
Assay: Inhibition of isopentenyl diphosphate isomerase in Sprague-Dawley rat liver S100 fraction preincubated for 10 min followed by MVA addition by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CCCOc1ccc(C(N)=O)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(F)cc1
InChIKey: FHBUUNSHWMUODM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 471.49, ALogP 4.43, HBA 7, HBD 2, PSA 116.15, QED 0.36