lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(CO)cc3)cc2)n1
InChIKey: DTPVJZFHADMDNI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 372.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3O)cc2)n1
InChIKey: OXWGKTYDTVPIJT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(O)c3)cc2)n1
InChIKey: ZPTHUPLXPPZCEV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(O)cc3)cc2)n1
InChIKey: RSBXLZVWVQNZJR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)n1
InChIKey: TXOPGRNEWKXQBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnn(C(=O)N(C)C)n2)cc1
InChIKey: SOIUJKBYHYZBPB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 121.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: UEEUUMWQIRGNHM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 139.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: RWRQQHHSBMYPDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: DUPKAESIJQIEMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CN(C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: ZJBKQHZALRMFSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: SGPVVHIANGEMSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MPIUVHOJVDFICI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.36
Compound (SMILES): CC(=O)c1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: XUFRBZYFNVHYIH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 349.39, ALogP 2.66, HBA 6, HBD 0, PSA 80.98, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: NMVMWJKPAIJGFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.39, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.52
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(CO)c2)cc1
InChIKey: MSRDBZGOOPZTGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(CO)cc2)cc1
InChIKey: JBWIRZAUSVBBCR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2O)cc1
InChIKey: UTCOHZDYRNCEOG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(O)c2)cc1
InChIKey: ODQAKMDFSMGWEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: MAVYDRYLWFEHAH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: SCPXNVQMWMXKRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnnn2C(=O)N(C)C)cc1
InChIKey: CJXLJSBBNYQPFC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: DCTITAHEQGKURN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)cc1
InChIKey: ZFZQWFOEVKPGGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccnc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: JAQYMLHJXIRKSU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CTJBFJRLIYRRCN-BMILHVPESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition against human coagulation factor Xa
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 518.47
Compound (SMILES): O=C(O)c1cc2occ(CCc3ccccc3)c2[nH]1
InChIKey: CUCMYHOPTSUPIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 440 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 255.27, ALogP 3.24, HBA 2, HBD 2, PSA 66.23, QED 0.75
Compound (SMILES): Oc1noc2cc(Cl)c(Cl)cc12
InChIKey: IEAQWYJSDRWQBA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 395 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: VKZMICHNLVMXRJ-UAPYVXQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.47, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl
InChIKey: RKRMHCLBTVBYAU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIKey: NGLDDIIVHRYURD-AATRIKPKSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.47, ALogP 3.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
InChIKey: MLABEZYXQDQKQV-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: ZAWMNWJJILKGIJ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.91, ALogP 2.87, HBA 6, HBD 2, PSA 119.7, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: AGTYRXOJPORGGM-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.45, ALogP 1.75, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): COc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(C#N)C5)c4n3)nn(C)c2c1
InChIKey: MJJPFIFLAMTXHQ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.48, ALogP 1.62, HBA 8, HBD 2, PSA 141.82, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: IEMUTVIQLOVPKB-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 480.89, ALogP 2.4, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: UHJVSLVHPVNWQN-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 432.42, ALogP 1.51, HBA 7, HBD 2, PSA 132.07, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: XVOQZCVSDBIDJD-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.41, ALogP 1.65, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2NC1=O
InChIKey: NQSMOCNVMGUHFS-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 2.36, HBA 4, HBD 2, PSA 95.58, QED 0.84
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O
InChIKey: BWADCEZQHAZYFA-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.91, ALogP 3.02, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C
InChIKey: QBMRCDGDWIRKMZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.44, ALogP 2.96, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1
InChIKey: XFTZZHZOJPWGLO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.46, ALogP 3.48, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIKey: JNGAEUOTFLFHHQ-SFHVURJKSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.43, ALogP 3.36, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-IBGZPJMESA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human recombinant MGAT3 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.44, ALogP 2.94, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: VCFIMVZQVDYSSN-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human recombinant MGAT3 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.43, ALogP 2.34, HBA 4, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O
InChIKey: NNLBWPQNPXPGSO-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human recombinant MGAT3 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O
InChIKey: NFKXWXGBYYQURZ-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O
InChIKey: MDMMWSVMDMOFFW-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.46, ALogP 2.35, HBA 5, HBD 3, PSA 113.6, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-HXPMCKFVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-CWTRNNRKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C5CC5)c4n3)cc21
InChIKey: KGNIKVYPAXDZAZ-FYYLOGMGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 291.19, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1C1=CCNCC1
InChIKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 230.29, ALogP 2.99, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIKey: TVGSRQITRNMKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.36, ALogP 3.08, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: BHGFZMQEWPXOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 257.29, ALogP 2.76, HBA 3, HBD 2, PSA 70.96, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(-c3ccsc3)cc2c1C1=CCNCC1
InChIKey: UOCWMSJTFCACEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.42, ALogP 4.58, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1
InChIKey: CWYJMCYDDSRPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.39, ALogP 4.52, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
InChIKey: ONNNBBBPFLLYHY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.28, ALogP 4.88, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: JLEWSFZFGVKGLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)cc1
InChIKey: KFQWZEYUSVKRBI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]histamine from human histamine H2 receptor expressed in HEK cells
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]histamine from human histamine H2 receptor expressed in HEK cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]histamine from human histamine H2 receptor expressed in HEK cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: KICLSPYVVBSUFF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK cells
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): O=C(N1CCCCC1)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: ZYOCQEBIBXNOTL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 346.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CN(C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1)C1CCCCC1
InChIKey: LLRSVFMJVIEWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: JXXDFUDJQSZDRW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: UNKQTJPPVOTIGY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(CO)cc3)cc2)n1
InChIKey: DTPVJZFHADMDNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3O)cc2)n1
InChIKey: OXWGKTYDTVPIJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(O)cc3)cc2)n1
InChIKey: RSBXLZVWVQNZJR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnn(C(=O)N(C)C)n2)cc1
InChIKey: SOIUJKBYHYZBPB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: UEEUUMWQIRGNHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: RWRQQHHSBMYPDU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 334.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: DUPKAESIJQIEMA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CN(C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: ZJBKQHZALRMFSQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: SGPVVHIANGEMSB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MPIUVHOJVDFICI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.36
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(CO)cc2)cc1
InChIKey: JBWIRZAUSVBBCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2O)cc1
InChIKey: UTCOHZDYRNCEOG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(O)c2)cc1
InChIKey: ODQAKMDFSMGWEH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 170.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: MAVYDRYLWFEHAH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: SCPXNVQMWMXKRE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnnn2C(=O)N(C)C)cc1
InChIKey: CJXLJSBBNYQPFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: DCTITAHEQGKURN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)cc1
InChIKey: ZFZQWFOEVKPGGE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor by mouse vas deferens assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): O=C(O)c1cc2occ(CCc3ccccc3)c2[nH]1
InChIKey: CUCMYHOPTSUPIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 600 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 255.27, ALogP 3.24, HBA 2, HBD 2, PSA 66.23, QED 0.75
Compound (SMILES): Oc1noc2cc(Cl)c(Cl)cc12
InChIKey: IEAQWYJSDRWQBA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 444 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: VKZMICHNLVMXRJ-UAPYVXQJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 317.47, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIKey: NGLDDIIVHRYURD-AATRIKPKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 3.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
InChIKey: MLABEZYXQDQKQV-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: ZAWMNWJJILKGIJ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.91, ALogP 2.87, HBA 6, HBD 2, PSA 119.7, QED 0.48