lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 548.66 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 963.16 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1942.9 nM (pChEMBL 5.710000038146973)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 694.46 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5.463 nM (pChEMBL 8.260000228881836)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 971.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1260.37 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1076.34 nM (pChEMBL 5.96999979019165)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1985.41 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1036.33 nM (pChEMBL 5.989999771118164)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1274.77 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4092.61 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 256.92 nM (pChEMBL 6.590000152587891)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 381.86 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 149.42 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 294.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 32.43 nM (pChEMBL 7.489999771118164)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 = 3409.69 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 14.93 nM (pChEMBL 7.829999923706055)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 = 3138.6 nM (pChEMBL 5.5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 = 5657.9 nM (pChEMBL 5.25)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4255.52 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2463.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1
InChIKey: VLCUTYJRMALWLT-OSDSZRHNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 347.42, ALogP 3.73, HBA 4, HBD 1, PSA 85.91, QED 0.83
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](SSc2ccc([N+](=O)[O-])cn2)CCC3C1C5
InChIKey: RAEKUJQUZFRYFZ-LGAANGJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H][D-Ala2,MePhe4,Gly-ol5]enkephalin ([3H]DAGO) from mu opioid receptors in rat brain
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.58, ALogP 4.17, HBA 8, HBD 1, PSA 88.73, QED 0.42
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1CC
InChIKey: UAWGWXYDGGIKSM-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.64, ALogP 8.23, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1C(C)C
InChIKey: KAGDQMPPUMIXTC-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.66, ALogP 8.79, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)NCCNCC(O)COc2cccc3c2SCC(=O)N3)ccc1Cl
InChIKey: AUZYBLAIJMTQCQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.07, ALogP 0.34, HBA 9, HBD 5, PSA 176.92, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)NCCNCC(O)COc2cccc3ccccc23)ccc1Cl
InChIKey: JRLBCEKFJIVBLT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.03, ALogP 1.45, HBA 7, HBD 4, PSA 147.82, QED 0.28
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)cc3F)O[C@@H]1C2
InChIKey: MNWDAWJIDFIUJH-FIBRCKFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 506.43
Compound (SMILES): O=C(O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)N(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: UWPOEHSGICHQPG-RPBOFIJWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.55, ALogP 3.53, HBA 4, HBD 2, PSA 115.22, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1CCc1ccccc1C1=NCCN1
InChIKey: UGEWWDGQZJPIRF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.27, ALogP 3.59, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): O=C(O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)NS(=O)(=O)Cc1ccccc1
InChIKey: IJDHZHGDNJGLMG-AEFFLSMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.48, ALogP 1.38, HBA 5, HBD 3, PSA 141.08, QED 0.53
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activity at Kv 7.2 channel expressed in cloned CHO cells by [86Rb] efflux assay
Measurement: EC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIKey: FARNRYIKLFPBRI-WBVHZDCISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.41, ALogP 2.08, HBA 4, HBD 4, PSA 136.04, QED 0.55
Compound (SMILES): CC[C@]1(C(=O)NC(C)COc2ccccc2)C(C)C1(Cl)Cl
InChIKey: IHMYHDMFLZNJLA-KOHJWAIASA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 330.26, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=Nc1c(O)nc2cc(Cl)c(Cl)cc2c1O
InChIKey: WCNOWXRSBULRSP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 259.05, ALogP 3.35, HBA 5, HBD 2, PSA 82.78, QED 0.77
Compound (SMILES): O=Nc1c(O)nc2cc(Cl)cc(Cl)c2c1O
InChIKey: CCHANKFDJCNRBT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.05, ALogP 3.35, HBA 5, HBD 2, PSA 82.78, QED 0.77
Compound (SMILES): CC[C@]1(C(=O)NCCOc2ccccc2)C(C)C1(Cl)Cl
InChIKey: ZULQIVOAZCXRKE-SBXXRYSUSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 316.23, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2cc(F)ccc2F)C(C)C1(Cl)Cl
InChIKey: MPBOAHOSHQCIGL-XWSNTYHUSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 366.24, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1cc2nc(O)c(O)nc2cc1OC
InChIKey: AVEIMNFUPXGCJQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 222.2, ALogP 1.06, HBA 6, HBD 2, PSA 84.7, QED 0.79
Compound (SMILES): CCc1cc2nc(O)c(O)nc2cc1Cl
InChIKey: OFYGMWCDZXZHOH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 224.65, ALogP 2.26, HBA 4, HBD 2, PSA 66.24, QED 0.78
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC(NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)C[C@H]1C(=O)O
InChIKey: XHAJRMCKQHEAEI-HWPSEAJDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme in rabbit lung
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.06, ALogP 0.34, HBA 8, HBD 6, PSA 208.23, QED 0.19
Compound (SMILES): COc1c(Br)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: CTOJJFQYXFHGLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.07, ALogP 1.72, HBA 7, HBD 2, PSA 118.61, QED 0.64
Compound (SMILES): O=[N+]([O-])c1c2c(cc3nc(O)c(O)nc13)CCC2
InChIKey: PGGMADFPEZJSMA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 247.21, ALogP 1.44, HBA 6, HBD 2, PSA 109.38, QED 0.58
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1OC
InChIKey: FJERHVLKBNIHDM-ZHACJKMWSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.61, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CCCCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CC1
InChIKey: PTTNGLRWHYBVEI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.61, ALogP 6.74, HBA 4, HBD 1, PSA 56.79, QED 0.3
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C(=O)N(C)C)cc54)c3=O)C[C@@H]21
InChIKey: YPFGPDZKQYRMBT-LAUBAEHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 518.64, ALogP 3.28, HBA 7, HBD 1, PSA 87.64, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1CCc1ccccc1C1=NCCCN1
InChIKey: WMSIKZDVBSROMD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.29, ALogP 3.98, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): Fc1cccc(F)c1CSc1ccccc1C1=NCCCN1
InChIKey: IIXSESNTPZDVOB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.39, ALogP 4, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)N2c3ccccc3C[C@H]2C(=O)O)C(=O)O)cc1
InChIKey: DWRONYCLVYFYRO-AEFFLSMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.48, ALogP 1.55, HBA 5, HBD 3, PSA 141.08, QED 0.56
Compound (SMILES): CCCCOC(=O)Oc1cc(OC(=O)OCCCC)c2c(c1)C(=O)c1cc(C)cc(OC(=O)OCCCC)c1C2=O
InChIKey: NVDYOLNFHCURBN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.59, ALogP 6.72, HBA 11, HBD 0, PSA 140.73, QED 0.1
Compound (SMILES): O=Nc1c(O)nc2cccc(Cl)c2c1O
InChIKey: JWEVQBSNKUBXKJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 224.6, ALogP 2.7, HBA 5, HBD 2, PSA 82.78, QED 0.73
Compound (SMILES): C[C@H](COc1ccccc1F)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: OWBOTHLJLVKRNW-VXGBXAGGSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): C[C@H](COc1ccc(F)cc1)NC(=O)C(C#N)C(C)(C)C
InChIKey: QMFJMSKRWORECV-YNODCEANSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2cccc(F)c2F)C(C)C1(Cl)Cl
InChIKey: OCUQJTPXKPRLCC-XWSNTYHUSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 366.24, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCC1
InChIKey: JKHPUGHHVHHNBD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.61, ALogP 6.74, HBA 4, HBD 1, PSA 56.79, QED 0.34
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCC1
InChIKey: BGMWCCABWUXFCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.58, ALogP 6.35, HBA 4, HBD 1, PSA 56.79, QED 0.37
Compound (SMILES): C=C(CCCCCCCCCC)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: ZMQKVIPSFSWTQI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.53, ALogP 5.74, HBA 4, HBD 1, PSA 56.79, QED 0.33
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(F)cc(F)cc1F
InChIKey: UUDYPNJIVOLAEQ-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.55, ALogP 8.08, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): c1ccc(CCCNc2ncnc3ccccc23)cc1
InChIKey: OAPMCZLOWYUSSD-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the protonated compound was measured against scytalone dehydratase at pH 7.0
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 263.34, ALogP 3.67, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc([N+](=O)[O-])cc54)c3=O)C[C@@H]21
InChIKey: AWELRFDLBAVQSC-IFXJQAMLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.56, ALogP 3.48, HBA 8, HBD 1, PSA 110.47, QED 0.34
Compound (SMILES): O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O)c1ccccc1
InChIKey: QOBBKHFLBVCCJH-WBVHZDCISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.4, ALogP 1.69, HBA 4, HBD 3, PSA 124.01, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIKey: RRLUHHKPTSUKND-MJGOQNOKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.45, ALogP 2.01, HBA 4, HBD 3, PSA 124.01, QED 0.57
Compound (SMILES): N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIKey: ZEJBNYIGZQGHHH-KOLCDFICSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 0.22, HBA 4, HBD 3, PSA 120.93, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: OBUOQQGAOGKDBP-RAWSOWQXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 502.47
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCCc2ccccc2C1
InChIKey: FJEXKKYVPZKZSJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 566.53, ALogP 4.85, HBA 3, HBD 4, PSA 111.31, QED 0.17
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N[C@H]1CCc2ccccc21
InChIKey: GBRLDXACSXSMTE-SKCDSABHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.51, ALogP 4.68, HBA 3, HBD 5, PSA 120.1, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: XEZWZNACKGHWSC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.47, ALogP 4.19, HBA 3, HBD 5, PSA 120.1, QED 0.15
Compound (SMILES): CCCCCCc1ccc2c(c1OC(=O)OCCCC)C(=O)c1c(OC(=O)OCCCC)cccc1C2=O
InChIKey: FHUKHJJQKRNEAN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 524.61, ALogP 7.22, HBA 8, HBD 0, PSA 105.2, QED 0.13
Compound (SMILES): CCCCOC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)OCCCC)cc(C)cc1C2=O
InChIKey: SDTJSAWZIVGESX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 454.48, ALogP 5.4, HBA 8, HBD 0, PSA 105.2, QED 0.25
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cccc1Cl
InChIKey: MSWJVWGPYIIKFF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.96, ALogP 7.14, HBA 1, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): Oc1cc2nc(O)c(O)nc2cc1O
InChIKey: CVFAZLHMMROFKQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.15, ALogP 0.45, HBA 6, HBD 4, PSA 106.7, QED 0.45
Compound (SMILES): COc1cc2nc(O)c(O)nc2cc1Br
InChIKey: QVEJRAFUKUCOOJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.07, ALogP 1.81, HBA 5, HBD 2, PSA 75.47, QED 0.83
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: AHQZELTWZVBLCX-ZBJMMJAPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 618.26, ALogP 9.52, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)sc2c1
InChIKey: DRZSYKAOSUWODQ-KPHCWXNXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 587.81, ALogP 8.36, HBA 6, HBD 2, PSA 79.65, QED 0.16
Compound (SMILES): CCCCC1=NC2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KJBYJLFLIMICSV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro inhibition of specific binding of [125I]AII to Angiotensin II receptor, type 1 from rat liver membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.54, ALogP 5.69, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): CCCCC1=NC2(CCCC2)C(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WZHJBFHCYASUBQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro inhibition of specific binding of [125I]AII to Angiotensin II receptor, type 1 from rat liver membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 87.13, QED 0.47
Compound (SMILES): Oc1nc2cc3ccccc3cc2nc1O
InChIKey: KLBLIQLOPBRDNC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCCC1
InChIKey: IRJDEOCYFCJPBU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.63, ALogP 7.13, HBA 4, HBD 1, PSA 56.79, QED 0.32
Compound (SMILES): CN1CCN(C)C(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: SLAYQEHIFVRKNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 305.43, ALogP 3.75, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CNCCO2)cc1
InChIKey: VCPWSWCLJDFHBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(C(F)(F)F)ccc3s2)c1
InChIKey: FIUBJSMGGBIFMN-MGUPHCMFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 625.78, ALogP 9.37, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: OLEJEALYPUAWNW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 2.56, HBA 6, HBD 2, PSA 96.99, QED 0.41
Compound (SMILES): CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1
InChIKey: UWIQGACVUDOUBJ-GMOTXPODSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 365.41, ALogP 3.87, HBA 4, HBD 1, PSA 85.91, QED 0.81
Compound (SMILES): CC(C)C(C#N)C(=O)N[C@H](C)COc1cc(F)ccc1F
InChIKey: CPVKFEWPBLQJBQ-RWANSRKNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 296.32, ALogP 2.64, HBA 3, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: SYDYUBVZGGKNTG-YFWZKKFOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for in vitro inhibition of the binding of [125I](Nle11)-HG-13 to Histamine H2 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1004.09
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C)cc54)c3=O)C[C@@H]21
InChIKey: ZVEGISGGPKQZEM-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 461.59, ALogP 3.88, HBA 6, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCNCC(O)COc2cccc3c2CCC(=O)N3)ccc1Cl
InChIKey: YEPNQEUGQPUDIH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.97, ALogP 0.63, HBA 7, HBD 5, PSA 159.85, QED 0.3
Compound (SMILES): C=CCc1ccc2c(c1OC)C(=O)c1c(OC)cccc1C2=O
InChIKey: CUOACMDJIPKRBT-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 308.33, ALogP 3.21, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): CCC(N)P(=O)(O)O
InChIKey: DELJNDWGTWHHFA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was tested for inhibition of Leucine aminopeptidase isolated from porcine kidney; Inhibitor exhibits slow-binding behavior(k on <=1000Me-1Se-1)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 139.09, ALogP -0.14, HBA 2, HBD 3, PSA 83.55, QED 0.46