lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: ILCARDBCXRGHLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.41, ALogP 2.68, HBA 5, HBD 2, PSA 101.21, QED 0.74
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: ZSLFRDMYLBSGBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 387.44, ALogP 3.21, HBA 5, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCCCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: UCEZEWJMBDOTBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.47, ALogP 3.6, HBA 5, HBD 2, PSA 101.21, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: SIJVOCXXIKNHDX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 2, PSA 115.04, QED 0.68
Compound (SMILES): CC(CN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: GNEFGLFGNKFHAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Competitive inhibition of full length recombinant ATR Morrison equation analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.54, ALogP 2.7, HBA 7, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: MARFUFVBECBSBC-HZCBDIJESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in human HepG2 cells after incubated with compound for 15 mins measured after 1 hr using palmitoyl-1-14C-coenzyme A by TLC assay
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 569.58, ALogP 6.21, HBA 5, HBD 2, PSA 112.74, QED 0.37
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-KHIBUBOWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
InChIKey: XYVJPFPWTAOHKQ-PLRJNAJWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.6, HBA 5, HBD 3, PSA 103.68, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O
InChIKey: ZTGXBIBUKIFSTB-ITYLOYPMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 416.91, ALogP 4.26, HBA 5, HBD 3, PSA 103.68, QED 0.18
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cncc3cc(Cl)ccc23)c1)=N\O
InChIKey: JFORUQWAWZTROS-WMMMYUQOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 5.41, HBA 5, HBD 3, PSA 103.68, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)=N/O
InChIKey: DAOHGZFWCYNEBO-MTDXEUNCSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)=N/O
InChIKey: QGYRKQBYSYAVRP-MTDXEUNCSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(N)c2)on1)=N/O
InChIKey: FSEZOODGTYSANN-HZHRSRAPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(N)cc2)on1)=N/O
InChIKey: UKPDWSRLNUJBIK-HZHRSRAPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)=N\O
InChIKey: LOHKKXFIKAPRQV-JQYFRXSBSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 540.66, ALogP 4.97, HBA 7, HBD 3, PSA 129.56, QED 0.14
Compound (SMILES): CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O
InChIKey: HOFGLVFPEGFCCX-YLDWGVLHSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 440.54, ALogP 3.32, HBA 6, HBD 4, PSA 112.05, QED 0.17
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=N\O
InChIKey: OVHRAKAWLQRSHS-IWFGRPCPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 3, PSA 94.03, QED 0.12
Compound (SMILES): CCc1oc2cc(O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: FEXBXMFVRKZOOZ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to thyroxin binding site of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as quenching of intrinsic tryptophan fluorescence by measuring apparent dissociation constant incubated for 60 mins by fluorescence based analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
InChIKey: AWKFJGDSZGEFRY-UUWRZZSWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 636.88, ALogP 7.13, HBA 7, HBD 0, PSA 59.83, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: IMKMPTLRTHMERW-MGBGTMOVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 622.85, ALogP 6.83, HBA 7, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: GQWSXILTLUTBAJ-PGUFJCEWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 655.33, ALogP 8.16, HBA 6, HBD 0, PSA 50.6, QED 0.12
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12
InChIKey: ZZKGJVRSUVIYIJ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TNF-alpha-induced c-Jun phosphorylation in human HeLa cells by TR-FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 316.41, ALogP 3.24, HBA 4, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-FNXFGIETSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: MCIACXAZCBVDEE-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: AIMYRLXVAOYQLA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.54, ALogP 5.24, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 394.5, ALogP 4.49, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UMYJKAPQXPVTEH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.99, ALogP 5.22, HBA 7, HBD 1, PSA 90, QED 0.32
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human EP4 receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CCNCc1ccc(-c2ccc3ncnc(NCC(C)(C)C)c3c2)o1
InChIKey: BIDTZRBRWDXWHU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 4.46, HBA 5, HBD 2, PSA 62.98, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 LBD (218 to 461 residues) expressed in Escherichia coli BL21 by electrophoretic mobility shift assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13
InChIKey: MFCKRIRSBAZCHR-WBHUJUFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 313.47, ALogP 3.57, HBA 4, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: YHKUMVXEUWUPKX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - 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 = 2784.84 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1151.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1237.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: GKFAGGGLMOZPIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.96, ALogP 5.2, HBA 3, HBD 2, PSA 79.03, QED 0.44
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@H](O)[C@H]1O
InChIKey: OIFZDLBPIABAJR-YCHSXSCJSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.62, ALogP 0.76, HBA 11, HBD 6, PSA 162.35, QED 0.15
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCC(c3ccccc3)c3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: HADXDSKDVGEUKQ-QJJHVYBSSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP -0.22, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
InChIKey: WUOWYKPGZRQBCX-ULOZQBBYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP -1.23, HBA 9, HBD 6, PSA 143.89, QED 0.36
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCCC3CCCCC3)nn2)[C@H](O)[C@H]1O
InChIKey: SCLOQUUDNGPMRM-OXHPVDPFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.5, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.32
Compound (SMILES): CCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: YKRCVGFYAOXFRY-VYEXIYEWSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 0.09, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): OCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: JZEYDOMKWQQKCY-OXHPVDPFSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.52, ALogP -1.33, HBA 10, HBD 7, PSA 164.12, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: RNMJNHVCCXRKJE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Competitive inhibition of DNA-PK
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: SIJVOCXXIKNHDX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 2, PSA 115.04, QED 0.68
Compound (SMILES): CC(CN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: GNEFGLFGNKFHAR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.54, ALogP 2.7, HBA 7, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: MARFUFVBECBSBC-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using palmitoyl-1-14C-coenzyme A by TLC assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.58, ALogP 6.21, HBA 5, HBD 2, PSA 112.74, QED 0.37
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-KHIBUBOWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 after 60 mins by fluorescence plate reader
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
InChIKey: XYVJPFPWTAOHKQ-PLRJNAJWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.6, HBA 5, HBD 3, PSA 103.68, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O
InChIKey: ZTGXBIBUKIFSTB-ITYLOYPMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 416.91, ALogP 4.26, HBA 5, HBD 3, PSA 103.68, QED 0.18
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cncc3cc(Cl)ccc23)c1)=N\O
InChIKey: JFORUQWAWZTROS-WMMMYUQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 5.41, HBA 5, HBD 3, PSA 103.68, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)=N/O
InChIKey: DAOHGZFWCYNEBO-MTDXEUNCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)=N/O
InChIKey: QGYRKQBYSYAVRP-MTDXEUNCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(N)c2)on1)=N/O
InChIKey: FSEZOODGTYSANN-HZHRSRAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(N)cc2)on1)=N/O
InChIKey: UKPDWSRLNUJBIK-HZHRSRAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)=N\O
InChIKey: LOHKKXFIKAPRQV-JQYFRXSBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 540.66, ALogP 4.97, HBA 7, HBD 3, PSA 129.56, QED 0.14
Compound (SMILES): CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O
InChIKey: HOFGLVFPEGFCCX-YLDWGVLHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 440.54, ALogP 3.32, HBA 6, HBD 4, PSA 112.05, QED 0.17
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=N\O
InChIKey: OVHRAKAWLQRSHS-IWFGRPCPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 3, PSA 94.03, QED 0.12
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12
InChIKey: ZZKGJVRSUVIYIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to JNK2
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.41, ALogP 3.24, HBA 4, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-FNXFGIETSA-J
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at P2Y4 receptor
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.5, ALogP 4.49, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat whole blood assessed as decreased PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CCNCc1ccc(-c2ccc3ncnc(NCC(C)(C)C)c3c2)o1
InChIKey: BIDTZRBRWDXWHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.46, ALogP 4.46, HBA 5, HBD 2, PSA 62.98, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from GPR119 in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-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 = 415.96 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35