lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)cc1
InChIKey: KCYMZNBKXROIAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 249.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.48, ALogP 4.48, HBA 6, HBD 2, PSA 78.04, QED 0.53
Compound (SMILES): CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5ccc(C#N)cc5)cccn4n3)cc2)CC1
InChIKey: FEQCVTGGVBOWBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 143.36 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 1, PSA 89.56, QED 0.44
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc23)c(F)c1
InChIKey: PABKCYGTDSPSML-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 517.61, ALogP 6.4, HBA 7, HBD 1, PSA 80.99, QED 0.33
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)c(F)c1
InChIKey: ROGLWHIIHRIBLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 58.06 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.49, ALogP 4.75, HBA 6, HBD 2, PSA 63.48, QED 0.49
Compound (SMILES): CN(C)c1cccc(-c2cccn3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc23)c1
InChIKey: SMDZYYXBZDSLKH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 512.66, ALogP 6.32, HBA 7, HBD 1, PSA 75, QED 0.34
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c(F)c1
InChIKey: OMJRJJUYVFIFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 36.42 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.59, ALogP 4.56, HBA 7, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CN(C)c1cccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)c1
InChIKey: BSMZBNXVISRDIE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1748.45 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.54, ALogP 4.67, HBA 6, HBD 2, PSA 57.49, QED 0.5
Compound (SMILES): CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5cccc(N(C)C)c5)cccn4n3)cc2)CC1
InChIKey: YGCBKXMSJGVSNG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 862.75 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.65, ALogP 4.47, HBA 7, HBD 1, PSA 69.01, QED 0.41
Compound (SMILES): FC(F)COc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIKey: UADYJUZZUPEKTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.48, ALogP 4.47, HBA 6, HBD 2, PSA 63.48, QED 0.47
Compound (SMILES): CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5ccccc5OCC(F)F)cccn4n3)cc2CC1
InChIKey: LHEMKQCKNIDFCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1094.94 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.58, ALogP 4.27, HBA 7, HBD 1, PSA 75, QED 0.37
Compound (SMILES): CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(Cl)ccc5OCC(F)F)cccn4n3)cc2CC1
InChIKey: LEIBZNRWKCLSOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1024.27 nM (pChEMBL 5.989999771118164)
Descriptors: MW 555.03, ALogP 4.93, HBA 7, HBD 1, PSA 75, QED 0.33
Compound (SMILES): FC(F)COc1ccc(C(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIKey: DIQPZHMXFMTNEG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1076.57 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.49, ALogP 5.41, HBA 6, HBD 2, PSA 63.48, QED 0.34
Compound (SMILES): CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(C(F)F)ccc5OCC(F)F)cccn4n3)cc2CC1
InChIKey: HNOXCOFDLMQHTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 5.21, HBA 7, HBD 1, PSA 75, QED 0.28
Compound (SMILES): COc1ccccc1CNc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12
InChIKey: IVIRENTUOCBACV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 552.58 nM (pChEMBL 6.260000228881836)
Descriptors: MW 443.56, ALogP 3.85, HBA 8, HBD 2, PSA 69.96, QED 0.45
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(CC(=O)N(C)C)CC4)c3)nc12
InChIKey: DPDRIPIWHJZODU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1118.93 nM (pChEMBL 5.949999809265137)
Descriptors: MW 552.6, ALogP 5.43, HBA 7, HBD 1, PSA 75, QED 0.33
Compound (SMILES): CCN1CCP(=O)(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: BFEMVAYKIVOLEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 57.86 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.57, ALogP 3.87, HBA 8, HBD 1, PSA 96.67, QED 0.39
Compound (SMILES): COCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: AKRODORBCFIPKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.49, ALogP 1.19, HBA 8, HBD 3, PSA 125.71, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1CCCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)C1
InChIKey: CQNHZTVKOGLVDJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Assay: SYK tyrosine phosphorylation activity is measured using the LANCE Technology developed by Perkin Elmer Life and Analytical Sciences (Boston, Mass.). LANCE refers to homogeneous time resolved fluorometry applications using techniques such as time-resolved fluorescence resonance energy transfer assay (TR-FRET) (see generally for procedures in Perkin Elmer Application NoteHow to Optimize a Tyrosine Kinase Assay Using Time Resolved Fluorescence-Based LANCE Detection, wwww.perkinelmer.com/lifesciences). The assay principle involves detection of a phosphorylated substrate using energy transfer from a phosphospecific europium-labeled antibody to streptavidin-allophycocyanin as an acceptor.To test the ability of candidate molecules to inhibit SYK tyrosine phosphorylation activity, molecules are reconstituted in 30% DMSO and serially diluted 1:3 with the final dilution containing DMSO in the absence of the candidate molecule. The final DMSO concentration in the assay is 3%. Kinase assays are performed as a two part reaction. The first reaction is a kinase reaction and which comprises of a candidate molecule, full length active recombinant SYK enzyme (Millipore, CA) and biotin-labeled SYK-specific substrate biotin-DEEDYESP-OH. The second reaction involves termination of the kinase reaction and the simultaneous addition of the detection reagents-europium-labeled anti-phosphotyrosine reagent (Eu-W1024-PY100, Perkin Elmer, Boston, Mass.) and Streptavidin-Allophycocyanin detection reagent (SA-APC, Prozyme, CA). The kinase reaction is performed in a black U-bottom 96-well microtitre plate. The final reaction volume is 50 μL and contains a final concentration of 1 nM active SYK enzyme, 550 nM SYK-substrate, and 100 μM ATP diluted in a buffer containing 50 mM Tris pH 7.5, 5 mM MgCl2, and 1 mM DTT. The reaction is allowed to proceed for 1 hour at room temperature. The quench buffer contains 100 mM Tris pH 7.5, 300 mM NaCl2, 20 mM EDTA, 0.02% Brij35, and 0.5% BSA. The detection reagents are added to the reaction mixture at the following dilutions1:500 for Eu-W1024-PY100 and 1:250 for SA-APC. The kinase reaction is terminated by the addition of 50 μL quench buffer containing the detection reagents. The detection is allowed to proceed for 1 hr at room temperature.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.49, ALogP 1.86, HBA 7, HBD 4, PSA 125.27, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: PFDUPXGEXSITJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Assay: SYK tyrosine phosphorylation activity is measured using the LANCE Technology developed by Perkin Elmer Life and Analytical Sciences (Boston, Mass.). LANCE refers to homogeneous time resolved fluorometry applications using techniques such as time-resolved fluorescence resonance energy transfer assay (TR-FRET) (see generally for procedures in Perkin Elmer Application NoteHow to Optimize a Tyrosine Kinase Assay Using Time Resolved Fluorescence-Based LANCE Detection, wwww.perkinelmer.com/lifesciences). The assay principle involves detection of a phosphorylated substrate using energy transfer from a phosphospecific europium-labeled antibody to streptavidin-allophycocyanin as an acceptor.To test the ability of candidate molecules to inhibit SYK tyrosine phosphorylation activity, molecules are reconstituted in 30% DMSO and serially diluted 1:3 with the final dilution containing DMSO in the absence of the candidate molecule. The final DMSO concentration in the assay is 3%. Kinase assays are performed as a two part reaction. The first reaction is a kinase reaction and which comprises of a candidate molecule, full length active recombinant SYK enzyme (Millipore, CA) and biotin-labeled SYK-specific substrate biotin-DEEDYESP-OH. The second reaction involves termination of the kinase reaction and the simultaneous addition of the detection reagents-europium-labeled anti-phosphotyrosine reagent (Eu-W1024-PY100, Perkin Elmer, Boston, Mass.) and Streptavidin-Allophycocyanin detection reagent (SA-APC, Prozyme, CA). The kinase reaction is performed in a black U-bottom 96-well microtitre plate. The final reaction volume is 50 μL and contains a final concentration of 1 nM active SYK enzyme, 550 nM SYK-substrate, and 100 μM ATP diluted in a buffer containing 50 mM Tris pH 7.5, 5 mM MgCl2, and 1 mM DTT. The reaction is allowed to proceed for 1 hour at room temperature. The quench buffer contains 100 mM Tris pH 7.5, 300 mM NaCl2, 20 mM EDTA, 0.02% Brij35, and 0.5% BSA. The detection reagents are added to the reaction mixture at the following dilutions1:500 for Eu-W1024-PY100 and 1:250 for SA-APC. The kinase reaction is terminated by the addition of 50 μL quench buffer containing the detection reagents. The detection is allowed to proceed for 1 hr at room temperature.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.52, ALogP 0.97, HBA 8, HBD 3, PSA 133.55, QED 0.59
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)nc1NC1CC1
InChIKey: UNRTWZKXADNVLM-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 395.47, ALogP 1.6, HBA 7, HBD 4, PSA 139.26, QED 0.56
Compound (SMILES): CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIKey: WCLQUDCFQAVYPS-ACCUITESSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.43, ALogP 5.1, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIKey: ZTMKPXUZAMIYCW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.46, ALogP 5.39, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): CNC(=O)/C=C/c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VIZKFHFQFJRUES-RUDMXATFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.41, ALogP 4.28, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: UHRFQLODOGBNCC-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 647.78, ALogP 5.89, HBA 7, HBD 2, PSA 107.11, QED 0.22
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LDYITYSXTZVFHS-VSJLXWSYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 652.76, ALogP 5.83, HBA 7, HBD 4, PSA 142.61, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LFNRSBOROBEJIW-CZNDPXEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 613.72, ALogP 5.35, HBA 7, HBD 3, PSA 126.82, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: YSSONUCZBHLAKQ-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.7, ALogP 4.95, HBA 7, HBD 3, PSA 126.82, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CO)cc1
InChIKey: HQOQKRHTKLWNAZ-FQLXRVMXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 566.66, ALogP 3.63, HBA 7, HBD 4, PSA 134.16, QED 0.18
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CNCCO2)cc1
InChIKey: ZEWOKKRACQOIMW-IWWXRALLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 621.74, ALogP 3.62, HBA 8, HBD 4, PSA 135.19, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: OMEYXMRIYJZPAD-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 632.77, ALogP 4.85, HBA 7, HBD 5, PSA 155.74, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DEQOTWGMVLLXTM-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 618.74, ALogP 4.46, HBA 7, HBD 5, PSA 155.74, QED 0.12
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: BDDKOCILLICHON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding Assay: Competition binding assay used herein were developed validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336.
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 576.68, ALogP 4.83, HBA 10, HBD 3, PSA 126.39, QED 0.23
Compound (SMILES): CC(CO)(CO)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: RWLXCDFZJDZLHX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding Assay: Competition binding assay used herein were developed validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336.
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.68, ALogP 3.8, HBA 11, HBD 4, PSA 146.62, QED 0.19
Compound (SMILES): CC(Cc1ccc(CNC(=O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: XJEAVZYSXGRNQI-JWERODGISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 851.02, ALogP 7.15, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): C[C@@H](Cc1ccc(CCNC(=O)c2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BODWRNBUQHEVTC-XFTGMPDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 865.04, ALogP 7.19, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CC(Cc1ccc(CNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: GTEBMPVWJKJLRG-LYMXURKRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 865.04, ALogP 7.08, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CC(Cc1cccc(CCNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: JROFTQQUDINWSC-PTIAPEEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a concentration of 400 μM in dilution buffer and then serially diluted 5× with dilution buffer to final concentrations ranging from 10 pM to 100 μM. The order of addition and volumes added to the assay plates were as follows: 25 μL radioligand, 25 μL diluted test compound, and 50 μL membranes. Assay plates were incubated for 6 hours at 37° C. Binding reactions were terminated by rapid filtration over GF/B glass fiber filter plates (PerkinElmer, Inc.) pre-treated in 1% BSA. Filter plates were rinsed three times with wash buffer (10 mM HEPES) to remove unbound radioactivity. The plates were then air-dried and 50 μL Microscint-20 liquid scintillation fluid. (PerkinElmer, Inc.) were added to each well. The plates were then counted in a PerkinElmer Topcount liquid scintillation counter (PerkinElmer, Inc.).Binding data were analyzed by nonlinear regression analysis with the GraphPad Prism Software package (GraphPad Software, Inc., San Diego, Calif.) using the one-site competition model. Ki values for test compounds
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 879.07, ALogP 7.12, HBA 9, HBD 6, PSA 176.33, QED 0.05
Compound (SMILES): C[C@@H](Cc1cccc(CCNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: JROFTQQUDINWSC-XEWCOGJJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 879.07, ALogP 7.12, HBA 9, HBD 6, PSA 176.33, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1cccnc1)NO
InChIKey: XRSGBFPPMOCWOZ-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.47, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.28
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: BBLDNOAEGRQVKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 368.51, ALogP 3.53, HBA 4, HBD 2, PSA 66.64, QED 0.52
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: SLZDCHGYGQWGAB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 326.47, ALogP 3.76, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C/N=C(\N)c3cccs3)cc12
InChIKey: MREAZLKXMZLQRI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 326.47, ALogP 3.24, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: NXMUTZARWRLWNI-OAHLLOKOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.48, ALogP 3.9, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: NXMUTZARWRLWNI-HNNXBMFYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.48, ALogP 3.9, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)C1
InChIKey: HNZXYYYKZVJWFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.22, HBA 3, HBD 2, PSA 70.55, QED 0.58
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CCCC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OQYMNVVXGACVAN-MFMILTCTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: GBRWFLMEKQVFJW-HFJWLAOPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.53, ALogP 4.16, HBA 6, HBD 1, PSA 84.66, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: INMWFVJXYNMTDV-MYUZEXMDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.55, ALogP 4.55, HBA 6, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): CCn1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIKey: FLPLVVYBPARPKW-MMTVBGGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 84.66, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC(F)(F)F)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: CXOMREQXULTUTB-PPHZAIPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 529.56, ALogP 5.43, HBA 6, HBD 1, PSA 84.66, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn(C)c1=O
InChIKey: CMRQSUMZGCSHON-MMTVBGGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.59, ALogP 4.72, HBA 6, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): Cc1cc(=O)n(C)nc1-c1ccc([C@H](C)N2CC[C@](CC(C)(C)O)(c3ccccc3)OC2=O)cc1
InChIKey: CEYMUNJCMDJNBN-MMTVBGGISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Biological Assay Example 8: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37Â° C. with human recombinant cytochrome P450 2C19.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.59, ALogP 4.72, HBA 6, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: IYVALPSKVAMDMH-JRPXNJEYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 501.63, ALogP 5.28, HBA 6, HBD 1, PSA 84.66, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: GDEYVKYYDNYXSM-WRONEBCDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.6, ALogP 5.21, HBA 6, HBD 1, PSA 84.66, QED 0.49
Compound (SMILES): O=C1O[C@@](CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIKey: BRCSKQYCZLOWED-DEOSSOPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 409.43, ALogP 5.26, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C1OC(CCO)(c2ccccc2F)CCN1c1cccc(-c2ccc(F)cc2F)n1
InChIKey: ZZNUHDXNMHQWAV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 14.16 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.41, ALogP 4.79, HBA 4, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): O=C1O[C@@](CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2)n1
InChIKey: QZFTYROSXIMEHP-QHCPKHFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 392.43, ALogP 4.51, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: ZTMCZWXIGPCMLA-JMQGSBJISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 483.53, ALogP 6.73, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIKey: IEUDNQIKLSMAIA-UZTOHYMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.52, ALogP 5.56, HBA 3, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: QBTXWKOWTNTLRJ-MMTVBGGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: PCUYRJPAAXXRSG-NYHFZMIOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.35, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: OALZCBAIPRRJJG-QKKBWIMNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 409.4, ALogP 4.61, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: DNGAQKDEHIEQAQ-AOMKIAJQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 432.36, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: PGQZLXAQNFHWTD-AFMDSPMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.54, ALogP 4.02, HBA 6, HBD 1, PSA 84.66, QED 0.59
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: AKPGAWHSDHEYDD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.37, ALogP 2.8, HBA 4, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): O=C(CN1CCCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: RVDYQNMCCLFQNH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.41, ALogP 3.33, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: FNIUNMYSUAZBAG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.97, ALogP 4.71, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): O=C(CCCCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: PRPDRFAGTXCLHG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.8, ALogP 4.25, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(Cn1cncn1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: LJKBEPOTPGIQNW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.35, ALogP 2.53, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: GJEIGGNJDANTGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 288.31, ALogP 3.15, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KDWMCCGEVVUUSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.43, ALogP 3.72, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1
InChIKey: HNYMIBDUKIOVBK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.95, HBA 4, HBD 2, PSA 76.14, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccs1
InChIKey: ZVEAXJMWGAWVFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.46, ALogP 4.16, HBA 5, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)C1CC1
InChIKey: GGSGXXLVTMCOAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KANPWRCCZWMBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.52, ALogP 4.06, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)CC1
InChIKey: RETALPAJDGZPSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.45, ALogP 2.48, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)C(Cl)Cl
InChIKey: GCWQNTFVSFUHNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.19, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CCCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: DDNQKRCESDJORY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.77, ALogP 3.86, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: IVKSMVLEKBVDAI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.41, ALogP 2.57, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): CC(Cl)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: ZPGLKTJHUUFKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.77, ALogP 3.86, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: XGTXKHNTUGUVRE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.42, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: LUMMUNDAQFULAJ-NITOYNOBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 830.15, ALogP 3.63, HBA 8, HBD 4, PSA 177.33, QED 0.22