lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1
InChIKey: FAYUIOXPYLILNE-ODXCJYRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: WPTSXGNZZOZOLL-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.36, ALogP 4.16, HBA 5, HBD 3, PSA 87.39, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1cc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)no1
InChIKey: PNONWZINZRBQGI-DVECYGJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.48, ALogP 3.26, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
InChIKey: XYWQJJVDYDCQKB-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.92, ALogP 3.92, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O
InChIKey: RZUAZHYCHPHTPG-IBVKSMDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 483.52, ALogP 3.47, HBA 6, HBD 3, PSA 104.46, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
InChIKey: QUOFNJSDYRDJLR-WSXYJJAVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 485.53, ALogP 3.32, HBA 6, HBD 4, PSA 107.62, QED 0.41
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c1Br
InChIKey: YYTAVUDZQYYPJI-MJGOQNOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 504.38, ALogP 4.92, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br
InChIKey: CYMWJUNBUBLPTM-CLOONOSVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.4, ALogP 4.68, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br
InChIKey: GMLLRQVRERMQBQ-CJAUYULYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.4, ALogP 3.56, HBA 5, HBD 3, PSA 110.25, QED 0.42
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br
InChIKey: HUNKRAKTFQRWLG-HAPXSTRYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 594.45, ALogP 3.4, HBA 7, HBD 4, PSA 116.85, QED 0.28
Compound (SMILES): COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
InChIKey: FMQCDKUHURZNPN-AQDMSIBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 600.55, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.28
Compound (SMILES): O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIKey: BQHKHXCLONFLRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3C6
Assay: Inhibition of PPIL1 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.37, ALogP 4.63, HBA 7, HBD 2, PSA 143.81, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: AYKYANCQUONAPE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.64, ALogP 6.85, HBA 5, HBD 2, PSA 82.06, QED 0.08
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: NPBSNTUICXFOJZ-OAHPJDTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: MLGNFOAOQAXJRD-BPCOBWGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.59, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: NPBSNTUICXFOJZ-WDEPAJCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: MLGNFOAOQAXJRD-OOBTWGJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.59, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: YLMCBOPBZSKALW-QJYLRPAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.57, ALogP 4.73, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: ZUURCFBMXFSBDG-YHHYGRTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.59, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: GZXQLSMWBRUUDH-DBUALKDLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.62, ALogP 4.45, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: YLMCBOPBZSKALW-HTFLBPPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.57, ALogP 4.73, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: ZUURCFBMXFSBDG-GHXQVECXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.59, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: GZXQLSMWBRUUDH-NXGPHGMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.62, ALogP 4.45, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: ZPUNRBOAUGQHGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.55, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: GSIVVMWCXIZWND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 428.58, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: NTHJVYXPTLUAPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.6, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: IHIUGIVXARLYHP-YBXDKENTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 638.66, ALogP 7.1, HBA 7, HBD 1, PSA 87.38, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: LCSVCEOJFVHRIS-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 639.52, ALogP 6.94, HBA 8, HBD 0, PSA 89.27, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: RENCWUQAAWPFAB-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 585.55, ALogP 6.23, HBA 8, HBD 0, PSA 89.27, QED 0.32
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: YOLJYZUKAHEMMW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.5, ALogP 2.7, HBA 8, HBD 3, PSA 90.89, QED 0.59
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: HFLMLZKGLUEWBU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): COCCNc1ncnc2c(Nc3ccccc3SC)nc(N3CCNCC3)nc12
InChIKey: HLBHCLSWXWEMKG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.55, ALogP 2.35, HBA 10, HBD 3, PSA 100.12, QED 0.37
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIKey: CRHWNBWMRCMSKX-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.61, ALogP 3.36, HBA 11, HBD 3, PSA 103.78, QED 0.35
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccn3)ncnc12
InChIKey: DSLNTWMZXCSTJK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.58, ALogP 3.3, HBA 10, HBD 3, PSA 103.78, QED 0.36
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(N)ncnc12
InChIKey: PNOKOKCTKHDOEK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.47, ALogP 1.88, HBA 9, HBD 3, PSA 104.88, QED 0.6
Compound (SMILES): CSc1ccccc1Nc1nc(N2CC(CN)C2)nc2c(NCC3CC3)ncnc12
InChIKey: XPEUUFJFXNHZDP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.56, ALogP 3.1, HBA 9, HBD 3, PSA 104.88, QED 0.47
Compound (SMILES): CSc1ccccc1Nc1nc(N2CC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIKey: HWRXWXISYHCNJM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.57, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3F)c(C(N)=O)cnc2c1
InChIKey: KFUKDXYDCKKZNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.39, ALogP 4.49, HBA 5, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(N)=O)cnc2c1
InChIKey: FXGZSKNYBROIMW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.51, ALogP 5.65, HBA 5, HBD 2, PSA 94.04, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIKey: OWUQUQCSBQATFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.49, ALogP 6.25, HBA 5, HBD 2, PSA 88.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3F)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ULNHSRPVGJEURD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.42, ALogP 4.5, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccccc3C(C)(C)C)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: LVFMQRNYMLOTHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.54, ALogP 5.66, HBA 6, HBD 2, PSA 103.27, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ZMSXXNUUWMPXGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 501.59, ALogP 4.23, HBA 8, HBD 2, PSA 115.74, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccccc3C(=O)c3ccccn3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: BETHVCQFAJRUPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 493.52, ALogP 4.98, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: MWCQWHMNJUFCOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.48, ALogP 4.36, HBA 6, HBD 2, PSA 103.27, QED 0.67
Compound (SMILES): COc1cc2c(Nc3ccccc3N3CCOCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: AAVAYKQPRIQKRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.53, ALogP 4.19, HBA 8, HBD 2, PSA 115.74, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: JBGVCJHAJVIUSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.57, ALogP 4.98, HBA 7, HBD 2, PSA 123.58, QED 0.38
Compound (SMILES): COc1cc2c(Nc3cccc4cccnc34)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: UJPOOIUOVCPCTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.48, ALogP 4.91, HBA 7, HBD 2, PSA 116.16, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3F)c12
InChIKey: JCZOIJULGKPMDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.4, ALogP 4.29, HBA 6, HBD 1, PSA 85.94, QED 0.48
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3C(C)(C)C)c12
InChIKey: VOXWVXCIJOFLCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.52, ALogP 5.44, HBA 6, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12
InChIKey: ALRNRROHBGTUFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.41, ALogP 5.05, HBA 7, HBD 1, PSA 95.17, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccc3)c12
InChIKey: VYWGWQXJWULHNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.44, ALogP 4.21, HBA 6, HBD 1, PSA 85.94, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccn3)c12
InChIKey: BZNFHPBYRCLAHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 98.83, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-AWEZNQCLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): CC[C@H](c1ccccc1)n1c(=O)[nH]c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: SKRNOPQLHIMWNG-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.49, ALogP 5.16, HBA 6, HBD 1, PSA 85.94, QED 0.42
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluoresin as substrate
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FCQKXMKELLUTAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VQNRDEXAKNAZTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VHYFSZXXVNRARV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cscc23)cc1
InChIKey: HIQSWPMUNKYMHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cscc12
InChIKey: PKMITZKQGGMYHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3ccsc23)cc1
InChIKey: GAZLCQLGBUPWQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2ccsc12
InChIKey: QUQCDJVOANWCBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2scnc12
InChIKey: HUUCRJKCBZDCKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.85, ALogP 5.03, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3n3cccc23)cc1
InChIKey: ULDSFJCLLURBJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.36, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.53
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: NEJSXCPIDIEJKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: CPFUAFFNZAQNIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.35, ALogP 4.16, HBA 5, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cncc12
InChIKey: DWRQBWXBAGAKJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.34, ALogP 3.55, HBA 6, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CC3)c3ccsc3c2c1
InChIKey: QSTDMPARCWMFIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.38, ALogP 3.81, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(N3CCOCC3)c3ccsc3c2c1
InChIKey: KLSMNUWOPFTNED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): c1ccc(CNc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HKOWJFORUXHTHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.44, ALogP 4.85, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cncc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: BHNFVXISRPMSCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(Nc3ccncc3)c3ccsc3c2c1
InChIKey: MOSRYOLZKZQPJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: QISQRPRJLVQNKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: ZZFSRGVIDIVGQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: JKSFANMDRYVNBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.86, ALogP 5.34, HBA 6, HBD 3, PSA 86.72, QED 0.36
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: BLPVXPWSPTYNPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.85, ALogP 5.77, HBA 5, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1Cl
InChIKey: JXGOFCNAXBWAJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.89, ALogP 5.64, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): Fc1cc(F)cc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HXRPIJWBXRRJAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: LFARYXBOQBLUCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.86, ALogP 6.53, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): Fc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: FVGBFIJGKRDTEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HSBXTJAEFSRBOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(F)c1
InChIKey: LFCJJXBBLSJUTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1F
InChIKey: NSYYGKLWUGNCHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: YCYQZQOOPFPJAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HTDBXCBZQPTDQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: PUUIFRIHCXPFEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HBIPPWQOAJGLJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.54, ALogP 4.92, HBA 7, HBD 2, PSA 78.96, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: MPKGZYZIJRTCNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.41, ALogP 6, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: DCHLKSOMTRDQCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.43, ALogP 4.85, HBA 6, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: CYOIVDLXCFCOCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.44, ALogP 4.96, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FPGQJZNMSHOCKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.44, ALogP 4.08, HBA 6, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: KLARKHWRPZGSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.82, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: QBBDBUVPJDYPLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.83, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: IXPYOFCXANNZML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): Cc1cc2c(Nc3ccccc3F)nc3c(-c4nnc[nH]4)cccc3c2s1
InChIKey: GIFPOJWPSWZZCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.43, ALogP 5.43, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1cc(-c2cn(CC(=O)NC3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: FRTLIBZJRQYHKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.63
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: SXAROQNHORDUFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.67, ALogP 5.44, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSBVEJLSZBESAD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492.58, ALogP 4.68, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSIJAEZLXLRBKM-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.61, ALogP 5.24, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.64, ALogP 5.8, HBA 7, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(C3CCCCC3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: WVWNZETXSLNDSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 4.94, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: OAWGNEGVOIDOJR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: PPDZWHVZYSPBOB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71