lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC1=NC2C(C)=CC(C)=NN2C1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RSSZOEFGMIZGSL-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.51, ALogP 5.18, HBA 4, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: SBBYIMLVDJCKGK-CMDGGOBGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 644.65, ALogP 7.09, HBA 5, HBD 2, PSA 88.1, QED 0.14
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: QVKMDRUNJHXGND-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 642.64, ALogP 6.54, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c1
InChIKey: JMPKDJGMMZUDBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 638.61, ALogP 7.5, HBA 5, HBD 2, PSA 88.1, QED 0.18
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIKey: SRRYEWKQTKBUQA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 638.61, ALogP 7.5, HBA 5, HBD 2, PSA 88.1, QED 0.18
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c1
InChIKey: HCAQPWPAUIJXRT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 652.63, ALogP 7.54, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIKey: AGGRXWJTRGYHGV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 652.63, ALogP 7.54, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1
InChIKey: JDMOAMFFFMHAGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 666.66, ALogP 7.85, HBA 5, HBD 2, PSA 88.1, QED 0.16
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1
InChIKey: QHZVQRNIGBTKBS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 682.66, ALogP 7.55, HBA 6, HBD 2, PSA 97.33, QED 0.15
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1
InChIKey: FCPBHZWBYHJLGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 668.63, ALogP 7.25, HBA 6, HBD 3, PSA 108.33, QED 0.15
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIKey: NUKARMLSXBVHLP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 668.63, ALogP 7.03, HBA 6, HBD 3, PSA 108.33, QED 0.15
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIKey: HITJSXNGOCIANZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 666.62, ALogP 7.18, HBA 6, HBD 2, PSA 105.17, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1
InChIKey: ITSLAZZKGMATKG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 680.64, ALogP 7.49, HBA 6, HBD 2, PSA 105.17, QED 0.12
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1
InChIKey: VIBZMEWMIKJKPT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 696.64, ALogP 7.19, HBA 7, HBD 2, PSA 114.4, QED 0.12
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1
InChIKey: CINWDGRLSZBYBJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 682.61, ALogP 6.89, HBA 7, HBD 3, PSA 125.4, QED 0.11
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cn3)C2=O)c(O)c1
InChIKey: PFNIPVRYLSNESB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 683.6, ALogP 6.28, HBA 8, HBD 3, PSA 138.29, QED 0.12
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: PPRJOMHKRXELRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 0.803 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.2, ALogP 3.63, HBA 4, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(N)=O)cc23)c1
InChIKey: JPUXGMPWGVEAMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 303.33, ALogP 2.85, HBA 4, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1
InChIKey: WVXFPLPIKDKMON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 302.34, ALogP 3.31, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HAQCJWCZBZBVHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 0.854 nM (pChEMBL 9.069999694824219)
Descriptors: MW 331.74, ALogP 3.66, HBA 4, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HNTRYOBVOOQKFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 0.662 nM (pChEMBL 9.180000305175781)
Descriptors: MW 330.75, ALogP 4.12, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: GHBSEBSMHLRBTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.87, ALogP 5.7, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WKPZKYPFSUDFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.36, ALogP 3.59, HBA 6, HBD 3, PSA 91.41, QED 0.51
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IUIZAFLRGSJNCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 0.772 nM (pChEMBL 9.109999656677246)
Descriptors: MW 469.39, ALogP 4.74, HBA 5, HBD 3, PSA 82.18, QED 0.49
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: GBYAVSVYSJQDNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.9, ALogP 3.62, HBA 6, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: VXROMVYZCFBGLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 442.93, ALogP 4.77, HBA 5, HBD 3, PSA 82.18, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: LXVQPXNSHGAJCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 551.02, ALogP 5.2, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: ADFNBVCUNARPQJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.05, ALogP 6.35, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCOCC4)cc23)cc1Cl
InChIKey: LGBSKUTVIKIYQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 460.97, ALogP 3.78, HBA 6, HBD 3, PSA 74.34, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCCCC4)cc23)cc1Cl
InChIKey: OISUOPIGXVGIBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 458.99, ALogP 4.94, HBA 5, HBD 3, PSA 65.11, QED 0.45
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JHRFCGXRLWMAKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.43, ALogP 3.75, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: YDGSENSUZKXRDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 567.09, ALogP 5.36, HBA 7, HBD 3, PSA 83.57, QED 0.23
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCCCC5)cc34)cc2Cl)c1
InChIKey: XKKGXXXXAQKVRW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 565.12, ALogP 6.52, HBA 6, HBD 3, PSA 74.34, QED 0.2
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: GUJCOZPKOPABIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 477.42, ALogP 4.3, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: XDUMFDDLQURJLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.98, ALogP 3.65, HBA 6, HBD 3, PSA 74.34, QED 0.5
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: OBDIAJMTIKZKPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 501.45, ALogP 4.14, HBA 6, HBD 3, PSA 74.34, QED 0.33
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl
InChIKey: NGEDWBUXLPGYBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 < 0.495 nM (pChEMBL 9.305000305175781)
Descriptors: MW 474.99, ALogP 4.17, HBA 6, HBD 3, PSA 74.34, QED 0.35
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: IYWCOZMVACEZGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 581.12, ALogP 5.75, HBA 7, HBD 3, PSA 83.57, QED 0.16
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3ccccc3F)c(=O)oc2c1
InChIKey: DXZTXYBYRHWVBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.33, ALogP 2.2, HBA 6, HBD 0, PSA 81.75, QED 0.72
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)oc2c1
InChIKey: NHLHEQCNALIJGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.33, ALogP 2.2, HBA 6, HBD 0, PSA 81.75, QED 0.72
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2c1
InChIKey: CCLCEAHCIRSECN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.33, ALogP 1.97, HBA 8, HBD 0, PSA 124.89, QED 0.5
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(C)(=O)=O)c3)c(=O)oc2c1
InChIKey: DECLKRAUWLZAGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.44, ALogP 1.43, HBA 8, HBD 1, PSA 127.92, QED 0.64
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3ccccc3NS(C)(=O)=O)c(=O)oc2c1
InChIKey: VNYZVDIHERHAFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.44, ALogP 1.43, HBA 8, HBD 1, PSA 127.92, QED 0.64
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3ccc(NS(C)(=O)=O)cc3)c(=O)oc2c1
InChIKey: IGBPRGYLOFKEOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.44, ALogP 1.43, HBA 8, HBD 1, PSA 127.92, QED 0.64
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(C)(=O)=O)c3F)c(=O)oc2c1
InChIKey: PHMNEIZWDRZREQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.43, ALogP 1.57, HBA 8, HBD 1, PSA 127.92, QED 0.62
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3ccc(F)c(NS(C)(=O)=O)c3)c(=O)oc2c1
InChIKey: WJVHAQGOSZKKBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 451.43, ALogP 1.57, HBA 8, HBD 1, PSA 127.92, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1
InChIKey: FGDMAJAPDHFDJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 2.02, HBA 7, HBD 1, PSA 110.85, QED 0.72
Compound (SMILES): CN(C)C(=O)Oc1ccc2oc(=O)n(Cc3cccc(NS(C)(=O)=O)c3F)c(=O)c2c1
InChIKey: CBDDAWMEVYEOTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.43, ALogP 1.57, HBA 8, HBD 1, PSA 127.92, QED 0.62
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1F
InChIKey: JMZFSFFYQKQNNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.46, ALogP 1.96, HBA 8, HBD 1, PSA 127.92, QED 0.59
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(N)(=O)=O)c3F)c(=O)oc2c1
InChIKey: JFGVFSHQBGUZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.42, ALogP 0.82, HBA 8, HBD 2, PSA 153.94, QED 0.58
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1F
InChIKey: QXVGNWIPGKANMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.45, ALogP 1.08, HBA 8, HBD 2, PSA 139.95, QED 0.55
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NCC(F)(F)F)c3F)c(=O)oc2c1
InChIKey: ZIHQAIDCEQXGDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 534.44, ALogP 2.01, HBA 8, HBD 2, PSA 139.95, QED 0.44
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NCCC#N)c3F)c(=O)oc2c1
InChIKey: WPDBDHCUCQOOTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.48, ALogP 1.36, HBA 9, HBD 2, PSA 163.74, QED 0.43
Compound (SMILES): CC(C)NS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1F
InChIKey: BFEHBFRVNJDJJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.5, ALogP 1.86, HBA 8, HBD 2, PSA 139.95, QED 0.51
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)Nc4ccccc4)c3F)c(=O)oc2c1
InChIKey: UWTJHCNABDWRAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 528.52, ALogP 2.97, HBA 8, HBD 2, PSA 139.95, QED 0.38
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NCc4ccccc4)c3F)c(=O)oc2c1
InChIKey: KIWHVDKXYWSISW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 542.55, ALogP 2.65, HBA 8, HBD 2, PSA 139.95, QED 0.35
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(C)=O)ccc3c2=O)c1F
InChIKey: GUCAUSGSYGTPSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.41, ALogP 0.94, HBA 8, HBD 2, PSA 136.71, QED 0.43
Compound (SMILES): CCC(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1
InChIKey: MZIZUNUKDZJTOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.43, ALogP 1.33, HBA 8, HBD 2, PSA 136.71, QED 0.41
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)C(C)C)ccc3c2=O)c1F
InChIKey: ZVAVSIROVSNHJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.46, ALogP 1.58, HBA 8, HBD 2, PSA 136.71, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OS(C)(=O)=O)ccc3c2=O)c1F
InChIKey: RBQHLZJOEPCDFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 473.46, ALogP 0.36, HBA 9, HBD 2, PSA 153.78, QED 0.47
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1
InChIKey: GHPAVDUROZUHKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.49, ALogP 0.75, HBA 9, HBD 2, PSA 153.78, QED 0.44
Compound (SMILES): CCCC(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1
InChIKey: BCFLRYFKNBAZHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.46, ALogP 1.72, HBA 8, HBD 2, PSA 136.71, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)c4ccccc4)ccc3c2=O)c1F
InChIKey: HQMTYBQAVSAJOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.46, ALogP 2.73, HBA 8, HBD 1, PSA 124.68, QED 0.33
Compound (SMILES): COc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NCCC#N)c3F)c(=O)oc2c1
InChIKey: AYAZLPMZEOHROO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.43, ALogP 1.31, HBA 8, HBD 2, PSA 143.43, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CXYFQINAVODQQE-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DZAAFEYGUJDMKE-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 23.93 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: BUKUAQBDTKEBTH-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O
InChIKey: ZOXIOYVMLGEVKF-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JZMHAQFXSYOXLP-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 25.99 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VUHPIYHYYXBIQV-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CEKOENSLWDLTMU-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JSBODLLKWVBBAV-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YDFRVSKXDWTYKG-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 174.86 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DKLMAHSEYABPSZ-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: RBSHFEQXZOABGP-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 283.01 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FFKHCOQRBBZSHJ-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 15.57 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FQSMDIBKSOVSRY-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 10.79 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HJFYLQCHGURFIF-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ACRLKJIGBWMUPE-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RDWSTRVWBIXXCF-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: YIWNUJULISKELE-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZZNAZWAXMIUMSC-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PKVKYKPTOYROQM-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SDGAOZSSNPSHEV-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2OC)nc2ccccc12)c1ccccc1
InChIKey: ZUXSXXLMTAKNIE-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.49, ALogP 5.5, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccc(OC)cc2)nc2ccccc12)c1ccccc1
InChIKey: AUTRFZGWSIKOKS-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 412.49, ALogP 5.5, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2cc(OC)ccc12)c1ccccc1
InChIKey: UERRLAUBDILGGG-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.49, ALogP 5.5, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2O)nc2ccccc12)c1ccccc1
InChIKey: BRZCGWIOYMJNOK-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.46, ALogP 5.19, HBA 4, HBD 3, PSA 82.45, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccc(O)cc2)nc2ccccc12)c1ccccc1
InChIKey: TXDBXQBOYJCRTB-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.46, ALogP 5.19, HBA 4, HBD 3, PSA 82.45, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2cc(O)ccc12)c1ccccc1
InChIKey: AUPIWTRWMDJLFH-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.46, ALogP 5.19, HBA 4, HBD 3, PSA 82.45, QED 0.43
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: MTWCULNGBZCYBX-OALUTQOASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): CCOC(=O)C(C)Oc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: XWUNHCYKBYHSHX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.84, ALogP 3.99, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CCOC(=O)C(C)Oc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YRXILZMIFBCAPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.87, ALogP 4.03, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CC(Oc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: AXTVJWQMDIHWNQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.79, ALogP 3.51, HBA 3, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CC(Oc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: VIEUZDVSCRVEST-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.81, ALogP 3.56, HBA 3, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)CC
InChIKey: JFNLRVIZEXUNAD-LVZFUZTISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.55, ALogP 5.59, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1
InChIKey: SMOQZEPMTCPXNQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.57, ALogP 5.37, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CCC(Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIKey: CWVIRPIZEKRUKC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.51, ALogP 4.89, HBA 3, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CC/C(=C\c1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIKey: XFIYPWWNZILMJR-OBGWFSINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.5, ALogP 5.12, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1)C(=O)OCC
InChIKey: ISCKLAJIVFQTBO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.14, ALogP 6.68, HBA 7, HBD 1, PSA 84.42, QED 0.09