lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Nc3cccc(N)c3)c2cc1OC
InChIKey: YBUOESDFBBILKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 296.33, ALogP 2.97, HBA 6, HBD 2, PSA 82.29, QED 0.72
Compound (SMILES): CCC(CC)NC(=O)[C@@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: KOLAKFDBFQAURA-IPAOXHAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.44, ALogP -0.24, HBA 4, HBD 6, PSA 157.4, QED 0.26
Compound (SMILES): CCC(CC)NC(=O)[C@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: KOLAKFDBFQAURA-OUCPAXKCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP -0.24, HBA 4, HBD 6, PSA 157.4, QED 0.26
Compound (SMILES): CCN(CC)C(=O)[C@@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: DIDDIVYLQNFPKN-LLTYBXMGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.41, ALogP -0.68, HBA 4, HBD 5, PSA 148.61, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: PTOVCWZHXOZFAT-LNIMBWABSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.47, ALogP 0.1, HBA 4, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SNPFQPYAZIIERE-CWPPHPDTSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-CWPPHPDTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(C)C
InChIKey: ANOPVQJRFFHSAA-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 256.3, ALogP 0.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC(C)C)C(C)=C(C(=O)O)C[C@@H]1N
InChIKey: CUMINXLDDKDBLA-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccccn3)sc12
InChIKey: YWTNZWTWPXOTMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.47, ALogP 2.2, HBA 7, HBD 1, PSA 85.47, QED 0.55
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CC[C@@H](Oc4ccccc4C(F)(F)F)C3)sc12
InChIKey: BDMMXSHQKHUFKQ-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.54, ALogP 4.19, HBA 7, HBD 0, PSA 73.02, QED 0.39
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)sc12
InChIKey: BDMMXSHQKHUFKQ-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.54, ALogP 4.19, HBA 7, HBD 0, PSA 73.02, QED 0.39
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CCC(Oc4ccccc4F)CC3)sc12
InChIKey: MWNYBDMBUNWRDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.56, ALogP 3.7, HBA 7, HBD 0, PSA 73.02, QED 0.43
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CCC(Oc4cccc(Cl)c4)CC3)sc12
InChIKey: OOEICVKLQRDYIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.02, ALogP 4.22, HBA 7, HBD 0, PSA 73.02, QED 0.4
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CCC(c4ccccc4F)CC3)sc12
InChIKey: GZDAMVHUKQMRSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.56, ALogP 4.04, HBA 6, HBD 0, PSA 63.79, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: FVKXQTOJNZIRSF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.34, ALogP 1.39, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(CC2C(=O)NC(=S)NC2=O)cc1OCc1ccccc1
InChIKey: DAPNIKSUWIGISC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.43, ALogP 1.96, HBA 5, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1CCc1ccccc1
InChIKey: PDZUCFPIRJSCJQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.47, ALogP 2.78, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(OCc2ccc(Br)cc2)ccc1Cl
InChIKey: BYYAVVNEAZVFEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.73, ALogP 3.6, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: MRVQXJZQWXXUFW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 444.51, ALogP 3.76, HBA 5, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2cccc3ccccc23)cc1
InChIKey: PEOFYYOEZKUTRS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.45, ALogP 3.33, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1
InChIKey: BDWKDSRJYBXASH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.36, ALogP 2.06, HBA 5, HBD 2, PSA 88.41, QED 0.39
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)OCc3cccc(Cl)c3)cc2)o1
InChIKey: JNHRUUYHPOZHOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.9, ALogP 3.87, HBA 6, HBD 2, PSA 97.64, QED 0.26
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: ZYONFUNPXRCPBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.87, ALogP 3.11, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2ccccc2)o1
InChIKey: AASFVLVHAXPEOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.39, ALogP 2.35, HBA 5, HBD 2, PSA 71.34, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1
InChIKey: YTEFTAHWJNEOFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.36, ALogP 1.65, HBA 6, HBD 2, PSA 97.64, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1F
InChIKey: UPOMRTKHZCWMBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 451.5, ALogP 3.91, HBA 7, HBD 3, PSA 87.75, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: SVIILPGBQTUQPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.96, ALogP 4.43, HBA 7, HBD 3, PSA 87.75, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br
InChIKey: WQYDASORCSDVNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 512.41, ALogP 4.54, HBA 7, HBD 3, PSA 87.75, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C#N
InChIKey: JMHVADDHAXZSPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.52, ALogP 3.65, HBA 8, HBD 3, PSA 111.54, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: VELUXFAMSJIQFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.48, ALogP 4.78, HBA 6, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F
InChIKey: HUDDQUVHBFKQLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.46, ALogP 4.65, HBA 5, HBD 3, PSA 86.36, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-n3ccnn3)cc2)ncc1C(F)(F)F
InChIKey: ATESPULSOFFUAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.43, ALogP 4.53, HBA 7, HBD 3, PSA 96.76, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-n3nc(C)nc3C)cc2)ncc1C(F)(F)F
InChIKey: SAVFSUNKOQPXLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 481.48, ALogP 5.14, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2F)ncc1C(F)(F)F
InChIKey: UXVFPQFXYFOQJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.47, ALogP 4.92, HBA 6, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: IQCBETQVXZDQOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.39, ALogP 4.68, HBA 6, HBD 3, PSA 84.51, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc3ccccc3c2)ncc1C(F)(F)F
InChIKey: ZEEPWIHBYMTPET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.44, ALogP 6.1, HBA 4, HBD 3, PSA 66.05, QED 0.35
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F
InChIKey: HREADOGAJJODRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.46, ALogP 4.97, HBA 7, HBD 3, PSA 93.74, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)c(C)c2)ncc1C(F)(F)F
InChIKey: MTMRJVWCEXXPBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 485.51, ALogP 5.09, HBA 6, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: UUZKGJFXOBCLIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.49, ALogP 3.77, HBA 6, HBD 3, PSA 78.52, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: YTBBOTISQCTNLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.46, ALogP 3.5, HBA 6, HBD 3, PSA 92.51, QED 0.6
Compound (SMILES): CN(C)CCNC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: GXIVCNMMSONIJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.58, ALogP 3.7, HBA 7, HBD 3, PSA 81.76, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: TZFKTKJKHFUCDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.56, ALogP 5.66, HBA 6, HBD 3, PSA 78.52, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: FQTXSDVFEIZKQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.58, ALogP 5.34, HBA 6, HBD 3, PSA 78.52, QED 0.32
Compound (SMILES): COc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)ccc1N1CCOCC1
InChIKey: XEVMFCVBSRQJAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.49, ALogP 3.51, HBA 7, HBD 3, PSA 101.74, QED 0.54
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2C(N)=O)ccn1
InChIKey: XYVZIKKEHGZJOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.49, ALogP 3.51, HBA 7, HBD 3, PSA 101.74, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)cc1
InChIKey: RWMOSZNRKFIVSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 3, PSA 100.35, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(-n3ccnn3)cc2)c1
InChIKey: JTBGYUCLPOTIMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.4, ALogP 3.25, HBA 7, HBD 3, PSA 110.75, QED 0.48
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(Nc4ccccc4C(N)=O)ccn3)cc2)n1
InChIKey: PUKIKFHMZSYPGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 399.46, ALogP 3.87, HBA 7, HBD 3, PSA 110.75, QED 0.45
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2F)c1
InChIKey: AUULRYPAYPTJFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.45, ALogP 3.64, HBA 6, HBD 3, PSA 92.51, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc3c(c2)OCO3)c1
InChIKey: WYBUPBYFJYBWQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.36, ALogP 3.4, HBA 6, HBD 3, PSA 98.5, QED 0.65
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc3ccccc3c2)c1
InChIKey: LUFSGAICKIVKOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 354.41, ALogP 4.82, HBA 4, HBD 3, PSA 80.04, QED 0.48
Compound (SMILES): COc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)cc(OC)c1OC
InChIKey: OAFXARSRYKMEII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.43, ALogP 3.69, HBA 7, HBD 3, PSA 107.73, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)ccc1N1CCOCC1
InChIKey: RLKZQXJRIHBIMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.49, ALogP 3.81, HBA 6, HBD 3, PSA 92.51, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: NRYVQEKXEUGDJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.89, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: KLJACMJXBFSIJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.81, ALogP 3.72, HBA 6, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: IFVVYANOPWLAHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 3.56, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2F)ncc1Cl
InChIKey: UWRMCLKRRNBFQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.88, ALogP 3.69, HBA 7, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1
InChIKey: VWMWJCYJXWZIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 454.92, ALogP 3.56, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1
InChIKey: RWTQQVCGOHIJCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 438.92, ALogP 3.86, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl
InChIKey: CURYPDOOWVGYCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 442.88, ALogP 3.69, HBA 7, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2)ncc1Cl
InChIKey: QVAFACIVQBAMNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 357.78, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: QKNUVGWNFPSQJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 364.8, ALogP 3.59, HBA 6, HBD 3, PSA 116.72, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1Cl
InChIKey: ZBBJZAWEQIRJKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 374.23, ALogP 4.37, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl
InChIKey: DXAACKOYNNQYHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 422.88, ALogP 3.84, HBA 6, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2C(=O)N(C)C)c(C(F)(F)F)cn1
InChIKey: NUCHZGVVXZEKRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.54, ALogP 5.13, HBA 7, HBD 2, PSA 78.96, QED 0.45
Compound (SMILES): O=C1NCc2cccc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)c21
InChIKey: VTRKZRGHFWCLOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 401.47, ALogP 3.65, HBA 6, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3cc(C)ccc3oc2=O)cc1
InChIKey: DUFYHLPGRRTZAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 45970 nM (pChEMBL 4.340000152587891)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1
InChIKey: PLTMDSCMMLSMDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccc(Cl)cc1
InChIKey: UUYHMRQNUHUBAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJKPDPIBJCBDPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.27, ALogP 2.95, HBA 5, HBD 1, PSA 102.45, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1OC
InChIKey: QLBYTIGTWSJNIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 58380 nM (pChEMBL 4.230000019073486)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2cc3ccccc3oc2=O)cc(OC)c1OC
InChIKey: BKHAKDFBEXNJIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 72580 nM (pChEMBL 4.139999866485596)
Descriptors: MW 355.35, ALogP 3.07, HBA 6, HBD 1, PSA 87, QED 0.71
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccc(Cl)c(Cl)c1
InChIKey: VQSVBDYFVMWUHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.16, ALogP 4.35, HBA 3, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): c1ccc(CN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: WVIVDSQVVHCZNX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.47, ALogP 4.93, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): c1ccc(CN2CCc3c(ccnc3Nc3ccc4ncccc4c3)C2)cc1
InChIKey: KXNYOWOFBIQOKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.47, ALogP 4.93, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): c1ccc(CN2CCc3c(ccnc3NCc3cccnc3)C2)cc1
InChIKey: IKSSNKKODXNRFA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.44, ALogP 3.65, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc(Nc2nccc3c2CCN(Cc2ccccc2)C3)cn1
InChIKey: LMZZUQWCIYBSKS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 384.4, ALogP 4.8, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): c1ccc(CN2CCc3c(ccnc3Nc3cccnc3)C2)cc1
InChIKey: GWNZQLUGXZVPTG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 3.78, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CN(c1cnc2ccccc2c1)c1nccc2c1CCN(Cc1ccccc1)C2
InChIKey: KKPRPQIKTSQVLK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 4.96, HBA 4, HBD 0, PSA 32.26, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: GMBPLHUXLWINQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.51, ALogP 4.12, HBA 5, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): O=S(=O)(C1CCCCC1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: ORRJZMFXFHUBAB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.55, ALogP 4.39, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): O=S(=O)(C1CCC1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: INHMWEISNCPDFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.5, ALogP 3.61, HBA 5, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): Cc1sccc1S(=O)(=O)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: YMPMBJPXPFDBHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.56, ALogP 4.49, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: UQIVUHVHYGBKKO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.98, ALogP 4.91, HBA 5, HBD 1, PSA 75.19, QED 0.45
Compound (SMILES): c1ccc2ncc(Nc3nccc4c3CCN(CC3CCCCC3)C4)cc2c1
InChIKey: BGSYYDHQCSGCLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.52, ALogP 5.31, HBA 4, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): c1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: WBEUFVOMHJOXNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 380.5, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): Oc1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: KTNXEOHLLDTQPN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.49, ALogP 4.68, HBA 5, HBD 2, PSA 61.28, QED 0.51
Compound (SMILES): COc1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: XSULJHGOTIUCPH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)NS(C)(=O)=O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: BEEKYFOXURHHDV-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.7, ALogP 3.33, HBA 7, HBD 2, PSA 108.47, QED 0.5
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](Cc3nnn[nH]3)C2)ccc1C(=O)NC1CCCCC1
InChIKey: LTHIFJHWXVYMBK-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.62, ALogP 3.62, HBA 7, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): CCCSc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1
InChIKey: OBIBTFMGDXQHMI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.63, ALogP 4.73, HBA 5, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): CCCSc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: GTUDBQDYDZTOGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.65, ALogP 4.97, HBA 5, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): CCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: UZTXBBWTQKNEIG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.56, ALogP 3.95, HBA 5, HBD 2, PSA 82.53, QED 0.64
Compound (SMILES): CCCSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1CCCCC1
InChIKey: GBOKRRIOJRPDOE-VQFNDLOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.55, ALogP 3.41, HBA 5, HBD 2, PSA 82.53, QED 0.68
Compound (SMILES): CCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: IPWNSFXRBGOKPT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.54, ALogP 3.56, HBA 5, HBD 2, PSA 82.53, QED 0.69
Compound (SMILES): CCCSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VLYPNWNJSMXISR-ZGTKCUNCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.62, ALogP 4.05, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): CCSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZWQKOCPTLIZHSW-WPFXUQEUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.6, ALogP 3.66, HBA 5, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MATQWNLSVRLACV-VUGDMWQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.57, ALogP 3.27, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CCCSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: NPIZLRSZUWIRLF-JRPJXVIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.62, ALogP 3.02, HBA 6, HBD 3, PSA 102.76, QED 0.53
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)nc1SC1CCCC1
InChIKey: WFVRDZOGZFDPMV-DRXWNTLZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.66, ALogP 3.55, HBA 6, HBD 3, PSA 102.76, QED 0.55
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](OC(F)F)(C3)C2)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)nc1SC1CCCC1
InChIKey: DLBNNOCCLOUNNQ-DMZNXFNVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 547.67, ALogP 4.8, HBA 6, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CN(c3ccc(C(=O)N4CCC(c5cccnc5)C4)c(SC4CCCC4)n3)C[C@@H]21
InChIKey: IEXLKXKWZOFZGK-GTMBWIDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.62, ALogP 3.91, HBA 6, HBD 1, PSA 86.63, QED 0.67
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cccc1F
InChIKey: SDWCOPUSJBCAAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 362.28, ALogP 3.21, HBA 4, HBD 1, PSA 65.09, QED 0.57
Compound (SMILES): CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1
InChIKey: XQKAXASIHJSCRN-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 587.61, ALogP 5.24, HBA 7, HBD 2, PSA 103.42, QED 0.18
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)OC2CCCC2)cc1F
InChIKey: GWCMRHRHTWMOLO-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 561.53, ALogP 4.18, HBA 8, HBD 2, PSA 126.64, QED 0.16
Compound (SMILES): CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)O
InChIKey: DBGLCDSDGYRLSD-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.5, ALogP 3.84, HBA 6, HBD 3, PSA 114.42, QED 0.28
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)O)cc1F
InChIKey: UCPHXEICZYDTQO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.41, ALogP 2.78, HBA 7, HBD 3, PSA 137.64, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PUQQLDWCVYFNFR-DMJQPPRDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1809.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RAIPPQLNSCSOOW-XNHKUAGSSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1719.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/CC(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YDAUSOBIKXCBAC-OBCMTGTFSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1801.07
Compound (SMILES): CC/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IUGUAINHBZRNHI-JTNSDRKUSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1747.1