lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCc1cc(O)c(O)c2c1ccc1ccccc12
InChIKey: KDGLPBJRODNQHP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 7699 nM (pChEMBL 5.110000133514404)
Descriptors: MW 281.36, ALogP 3.51, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): Cl.N[C@@H]1C[C@H]1CC(=O)O
InChIKey: TXHWYCAFUCZXHZ-RFKZQXLXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: ZMKZIKHBSPDWEF-KHPPLWFESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL-mediated [glycerol-1,2,3-3H]-2-OG hydrolysis preincubated for 15 mins measured 15 mins post 2-OG addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: FLLIVPRKOUZFTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2)cc1)NO
InChIKey: QOKZTCUJJXJNPS-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-6-tagged full length HDAC2 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.56, ALogP 3.83, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: OMNSMDKNUMOYAR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of His-6-tagged full length HDAC3 (unknown origin) expressed in sf9 cells and co-expressed in SMRT gene (395 to 489) using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.57, ALogP 4.94, HBA 7, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): COc1cc(C/C=C(/Cl)Cc2cc(O)cc(O)c2)c(OC)cc1Cl
InChIKey: MKTUZAYNCRKLDS-YIXHJXPBSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: GTPase Activity Assay: GTPase assays were performed in 50 mM MES, pH 6.5, 50 mM KCl, 5 mM MgCl2 in the presence of 2 uM FtsZ in the presence of varying concentrations of compound 1. Solutions were incubated at room temperature for 5 min, followed by addition of 0.25 mM GTP. At the end of a 20-min incubation period, enzyme activity was quenched by addition of 50 uL Malachite Green solution and the wells read at A625 on an absorbance plate reader.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 369.24, ALogP 4.68, HBA 4, HBD 2, PSA 58.92, QED 0.78
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OMUWDMDMIOJXQA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZYNBLLLKIIHRNZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from PKCeta C1B domain (unknown origin)
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DDRGILNOFBBNCL-JUNGZKGVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Competitive inhibition of rat intestine maltase using maltose as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.3, ALogP -1.13, HBA 8, HBD 6, PSA 147.68, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1
InChIKey: RUKPARYVYJUSPH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCCOCC3)c3c(ncn3C)n2)cc1
InChIKey: OYGGKACTHFOZAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ccn3C)n2)cc1
InChIKey: JMWDTMSHFAJXAF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ccn3C)n2)cc1
InChIKey: UQQNCUSOTQLDEE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 3.39, HBA 6, HBD 2, PSA 84.31, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1
InChIKey: VTYVKKWVPPWPFR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(cnn3C)n2)cc1
InChIKey: DFFHBQFOKXDZFK-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIKey: UOSMQIZUJQHAMW-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.52, ALogP 3.1, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIKey: MKLJKVWGDOVVKJ-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 5135 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(CCO)c3n2)cc1
InChIKey: RNSKAEKUJPCTAD-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.57, ALogP 2.08, HBA 9, HBD 4, PSA 137.66, QED 0.4
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1
InChIKey: UQTACKICOKMCMG-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 19.54 nM (pChEMBL 7.710000038146973)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1
InChIKey: FBCUPTAILZTIGS-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: BXMJPRZGUPZWSJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1
InChIKey: HNEJMLIGHOTICV-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 15.24 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1
InChIKey: UXAUOZWQFRUEMF-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 10.45 nM (pChEMBL 7.980000019073486)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIKey: KOURGISIEAPLLJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): COc1ccccc1Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1.Cl
InChIKey: CSVMLCWPZQTZIX-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 20.84 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)c1.Cl
InChIKey: MTWZTIWGNNWDPE-DTRWSJPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1.Cl
InChIKey: NFTHSRHPSOVNFW-DTRWSJPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1
InChIKey: BLOJWFKXBSHCMS-ZXRBMNSTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.47, ALogP 2.66, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: DKKAAODEBBQAJD-ZXRBMNSTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 10.02 nM (pChEMBL 8)
Descriptors: MW 469.38, ALogP 3.68, HBA 6, HBD 1, PSA 100.83, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1OC.Cl
InChIKey: KZYJBMLXQPKCSG-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.54, ALogP 2.39, HBA 8, HBD 1, PSA 119.29, QED 0.55
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: MZHUBDXIHYUGFW-GUTACTQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 400.49, ALogP 2.38, HBA 6, HBD 1, PSA 100.83, QED 0.68
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(CCc3ccccc3)nn2)cc1
InChIKey: LXLVDPVMZIBNFO-VROPFNGYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 414.51, ALogP 2.57, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIKey: ZRIZFELIPUUCFT-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 17.61 nM (pChEMBL 7.75)
Descriptors: MW 401.47, ALogP 1.77, HBA 7, HBD 1, PSA 113.72, QED 0.67
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccs3)nn2)cc1
InChIKey: UUJXTUSWMVHQOH-QQTWVUFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.52, ALogP 2.44, HBA 7, HBD 1, PSA 100.83, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HQHIVKNFSKYAOK-FGDXAMPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.41, ALogP 1.97, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
InChIKey: DSQWJPSUVUVXPZ-CHBFXNIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.39, ALogP 1.67, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](OC)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: VAIPMUQGZNZNFO-OBQUOYKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.41, ALogP 1.35, HBA 5, HBD 1, PSA 51.16, QED 0.89
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OC)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OHCBAFYFTDSPLV-JWRNYFHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.44, ALogP 2.63, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NJMQCEQGPCHKGG-JWRNYFHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.44, ALogP 2.28, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@H](F)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: WPANEQFBKQNEAE-AOXJFMIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.43, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cn1
InChIKey: WXMICXPDNXUCTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)cc5)c4)c3c2)cn1
InChIKey: MGARIFYNPCFMQT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(Cl)c5)c4)c3c2)cn1
InChIKey: AODVBYYJEPEEKR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.86, ALogP 4.53, HBA 5, HBD 1, PSA 64.32, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)ccc5F)c4)c3c2)cn1
InChIKey: SDWMCZUOCJDBOJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(F)c5)c4)c3c2)cn1
InChIKey: FPQUAATUWBOAGG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: RTWPGCQKPUAQPX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.39, ALogP 3.87, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZOUIFXFPCBTXDS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COc1cccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c1OC
InChIKey: PGOIBMREWDPPGV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): c1nc2cc(-c3nnc(CCc4ccc5c(c4)OCO5)s3)ccc2[nH]1
InChIKey: PURGSYUYGRNYOZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.4, ALogP 3.6, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c(F)c1
InChIKey: ILRZDJBOXJLREG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.37, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZONFSXMNDBXNOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.49, ALogP 4.39, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: GEDBSTPYAKXKIP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.48, ALogP 3.07, HBA 8, HBD 1, PSA 107.06, QED 0.51
Compound (SMILES): c1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1
InChIKey: LSZPAASTOYLCQH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.34, ALogP 3.06, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1
InChIKey: IUAIHDZVYOYFBY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 319.37, ALogP 3.07, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)c1
InChIKey: MLNDVJZTLSHMBU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.37, ALogP 3.07, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1OC
InChIKey: WUSACXJBMWPPPL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.39, ALogP 3.08, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of TRPV4 (unknown origin) by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch express-based electrophysiology assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 250.28, ALogP 2.04, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 18018 nM (pChEMBL 4.739999771118164)
Descriptors: MW 287.36, ALogP 2.28, HBA 5, HBD 2, PSA 83.39, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCc3ccncc3)c2)c1
InChIKey: GSHNOGYRFZEDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 62832 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.38, ALogP 3.53, HBA 5, HBD 1, PSA 70.26, QED 0.75