lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
InChIKey: GKJRCQIJVHMRJB-AIGWJHGLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.38, ALogP 3.9, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: CJGRDNJVZKGEBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.3, ALogP 3.84, HBA 6, HBD 3, PSA 90.76, QED 0.73
Compound (SMILES): CCC(CO)Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: GLHAYKFNIDJXMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.38, ALogP 3.88, HBA 7, HBD 3, PSA 98.96, QED 0.45
Compound (SMILES): Cn1cnc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDOMGLWLNARRRF-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, 500 nM HDAC8 enzyme or 600 nM HDAC1 enzyme, 200 μM Flur de lys p53 peptide substrate for HDAC8 enzyme or 500 μM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore (symbol). The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).The analytical software, Prism 3.0 has been used to generate IC50 from a series of data.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 217.23, ALogP 1.09, HBA 4, HBD 2, PSA 67.15, QED 0.45
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1
InChIKey: JESNSKPPMWEWAT-JKGBWWFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 2.75, HBA 9, HBD 2, PSA 109.02, QED 0.63
Compound (SMILES): CC(=O)NCCC1CCc2ccc3ncoc3c21
InChIKey: UIXNWQVVFDFZFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 244.29, ALogP 2.38, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: FIPHYUVXAUQDEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 272.35, ALogP 2.95, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C4CC4)oc3c21
InChIKey: VHYLEDFZPNVEME-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: HYWXBNWGKSZHFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 274.32, ALogP 2.39, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-DFQSSKMNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: JHKBBDALNAZURK-CEXWTWQISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 1.93, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: KKKHMKQUVHHTJX-GDAAHCPNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.44, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: LBLSSIHBMJKAIZ-GDAAHCPNSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.89, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: KLJDDHMAENWYIR-DZJPNTAKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 2.13, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-DZJPNTAKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-VHYIGOAFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: VHBCENDEKXXWEY-HSALFYBXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 438.49, ALogP 0.91, HBA 8, HBD 1, PSA 119.31, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: KYTNNKTVWKSLGW-IJXRJRJASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.48, ALogP 0.86, HBA 8, HBD 1, PSA 119.31, QED 0.71
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: OGRMAGULSQOTTD-IJXRJRJASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.93, ALogP 1.13, HBA 8, HBD 1, PSA 119.31, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2CC[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: DRETYBQYKAFRPH-BHOULKKZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.52, ALogP 1.16, HBA 8, HBD 1, PSA 119.31, QED 0.72
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: RHGFQOZUQWCCRF-UEWVETAJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.51, ALogP 1.1, HBA 8, HBD 1, PSA 119.31, QED 0.7
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-UEWVETAJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-VWIQXFRCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: CCMWMJVCRVOQCI-MJUUVYJYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.99, ALogP 1.76, HBA 8, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-VXSCBNMQSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-FVTFTPSCSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: GXCSFFZWKWHFDR-YKHRXLODSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 2.31, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: AWBHNFADBGSDNV-YKHRXLODSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.98, ALogP 2.58, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): O=C(NC(CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-IPNZSQQUSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(N4CCOCC4)cc3)n2n1)C1CC1
InChIKey: KMXIWNGMTSUUHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 363.42, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): C=CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: XGJCCYIQQWGXPG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CBr)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: OQSRIANAPJZHQT-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 342.2, ALogP 3.63, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CSCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UKJLMBLWPDZLHI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CC(=O)C(F)(F)F)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KWRGAOBTEJFQNZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 3.76, HBA 4, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: NEOIDMZZPHMQGG-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 357.39, ALogP 2.21, HBA 6, HBD 1, PSA 98.25, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: QGCKIFPOMOIDBK-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 321.34, ALogP 2.8, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(CO)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WDXJRMDLJLFHJT-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 279.3, ALogP 2.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CC(=O)SCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: JMAFKCNVKFAFKL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.52, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): C/C(Nc1cccc(-c2cnc3ccccc3n2)c1)=C1/CCOC1=O
InChIKey: OVYDXXKVYSACFG-DTQAZKPQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.93, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UTRHHFSIOSRYJG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.19, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2ccncc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KNEXQBOAZRVEDD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.45, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): O=C(CN1CCC(O)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: VECQMWJFKBDJJS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.69, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): O=C(CN1CCNCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UZPNZHIJJIFKNM-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 347.42, ALogP 2.14, HBA 5, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): NS(=O)(=O)CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: ICPUCFAQDXLBNY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.91, HBA 5, HBD 2, PSA 115.04, QED 0.72
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: VKQZQIDNZZTHCQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.95, ALogP 3.76, HBA 8, HBD 2, PSA 135.79, QED 0.38
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCCOC2)c2ncnn12
InChIKey: MFOMFVVDJFZESG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.57, ALogP 3.8, HBA 9, HBD 1, PSA 120.31, QED 0.35
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC(C)C(C)(C)O)CC2)c2ncnn12
InChIKey: RDPXQNKANZDLLP-ADSZBJKRSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.73, ALogP 5.1, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: SUHGYTPTNGVBFO-KDXDQFODSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 515.6, ALogP 1.66, HBA 9, HBD 4, PSA 140.7, QED 0.39
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1
InChIKey: XFQXLZJUIKQXOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1
InChIKey: NHXVGMQFCYBLTL-ZWNOBZJWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N
InChIKey: YMMNFBQYTKNEGM-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): COC1CC(N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1
InChIKey: XCEBXSIYXWIQPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)CC1
InChIKey: OSBCYEMTQYPIMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.192 nM (pChEMBL 9.720000267028809)
Descriptors: MW 463.51, ALogP 1.94, HBA 9, HBD 4, PSA 135.32, QED 0.46
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CC[C@@H](N)[C@H](F)CC1
InChIKey: LFSINWPISNIWOR-MDLDFJCZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.557 nM (pChEMBL 9.25)
Descriptors: MW 464.52, ALogP 3.98, HBA 7, HBD 3, PSA 111.85, QED 0.51
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CC[C@@H](N)[C@@H](F)CC1
InChIKey: LFSINWPISNIWOR-SAQKRVJRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.272 nM (pChEMBL 9.5600004196167)
Descriptors: MW 464.52, ALogP 3.98, HBA 7, HBD 3, PSA 111.85, QED 0.51
Compound (SMILES): CCOC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCC1N
InChIKey: OOVAPIVOFGENFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 491.57, ALogP 2.99, HBA 9, HBD 3, PSA 124.32, QED 0.48
Compound (SMILES): CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(OC)CC1
InChIKey: NQHWHFYLQUZHKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 491.57, ALogP 3.08, HBA 9, HBD 3, PSA 124.32, QED 0.48
Compound (SMILES): COC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C2CC2)CCC1N
InChIKey: VRZLMIQDXYQFMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 503.58, ALogP 3.4, HBA 9, HBD 3, PSA 124.32, QED 0.47
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(C)(N)CC1
InChIKey: JZXPUIHQXOVDHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 461.54, ALogP 3.36, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCCC(C)(N)CC1
InChIKey: GONYHJQSOXLCTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 443.55, ALogP 3.22, HBA 8, HBD 3, PSA 115.09, QED 0.57
Compound (SMILES): CO[C@H]1CCC(c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@@H]1N
InChIKey: JEDVVRARJJKKAC-GQHGFMKCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.461 nM (pChEMBL 9.34000015258789)
Descriptors: MW 458.56, ALogP 3.52, HBA 8, HBD 3, PSA 121.08, QED 0.5
Compound (SMILES): COC1(C)CC(N)CCN(c2c(NC(=O)c3nc(-c4ccncc4F)sc3N)cnn2C)C1
InChIKey: MANBEQADBDICGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 474.57, ALogP 2.24, HBA 10, HBD 3, PSA 137.21, QED 0.51
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)CC(C)(O)C1
InChIKey: CATWESQSWJEUNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 476.55, ALogP 3.39, HBA 8, HBD 4, PSA 132.08, QED 0.43
Compound (SMILES): COC1(C)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCC1N
InChIKey: CEFGOJVGEBWJJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 491.57, ALogP 2.99, HBA 9, HBD 3, PSA 124.32, QED 0.5
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C2(CCO2)CC1
InChIKey: XSGMTEFIPWCDQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 489.55, ALogP 2.74, HBA 9, HBD 3, PSA 124.32, QED 0.51
Compound (SMILES): COC1CCC(c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CCC1N
InChIKey: JEDVVRARJJKKAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.392 nM (pChEMBL 9.40999984741211)
Descriptors: MW 458.56, ALogP 3.52, HBA 8, HBD 3, PSA 121.08, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: IVLLKNCAVYHIFI-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 577.69, ALogP 0.85, HBA 9, HBD 3, PSA 158.24, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)cc2)c2ccccc2n1
InChIKey: UWCNFKCKFSEPKW-PMERELPUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.71, ALogP 3.23, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO)CC1
InChIKey: UFNKXVJYCDHZQW-VWLOTQADSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 527.65, ALogP 1.91, HBA 8, HBD 3, PSA 124.1, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCN([C@@H](CNS(=O)(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NO)CC2)cc1
InChIKey: OEKBBQNVZPGHFU-HKBQPEDESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 603.75, ALogP 3.4, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NVPQXUAYORUQIU-SANMLTNESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 569.68, ALogP 2.07, HBA 8, HBD 3, PSA 141.17, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: IUVIWMVVODOSQU-MHZLTWQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 619.77, ALogP 1.88, HBA 9, HBD 3, PSA 158.24, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: AHKGXKHDKHAJDE-SANMLTNESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 605.74, ALogP 1.63, HBA 9, HBD 3, PSA 158.24, QED 0.22