lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(O)c1ccc(Cl)cc1
InChIKey: SOIXWRKFMCXOJY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.92, ALogP 5.4, HBA 4, HBD 1, PSA 83.68, QED 0.43
Compound (SMILES): O=C1c2cccc(Cl)c2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: HZBIZKDNFXQZNN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.26, ALogP 4.75, HBA 4, HBD 1, PSA 83.68, QED 0.48
Compound (SMILES): O=C1c2ccc(F)cc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: YOFHXZDPFMXUSQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.8, ALogP 4.24, HBA 4, HBD 1, PSA 83.68, QED 0.51
Compound (SMILES): O=C1c2cc(F)ccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZWWURYINJDJYNV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.8, ALogP 4.24, HBA 4, HBD 1, PSA 83.68, QED 0.51
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(O)c2ccc(Cl)cc2)cc1
InChIKey: BAEIPWMGCYKBEY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 409.27, ALogP 4.71, HBA 3, HBD 1, PSA 64.33, QED 0.68
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3c(Cl)cccc3C2(O)c2ccc(Cl)cc2)cc1
InChIKey: MDGQXKSVPKLJCZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.27, ALogP 4.71, HBA 3, HBD 1, PSA 64.33, QED 0.68
Compound (SMILES): O=C1c2cccc(Cl)c2C(O)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIKey: JCHXGUFQSATQCT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 463.16, ALogP 5.61, HBA 2, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): O=C1C2=C(CCCC2)C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: GKVKEEXMNXMBOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.85, ALogP 4.31, HBA 4, HBD 1, PSA 83.68, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(O)c1ccc(Cl)cc1
InChIKey: BULODUWCUFNCEF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 408.84, ALogP 4.41, HBA 4, HBD 1, PSA 83.68, QED 0.51
Compound (SMILES): O=C1c2cc(Br)ccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: OQXXVQHFEGZTBV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 473.71, ALogP 4.86, HBA 4, HBD 1, PSA 83.68, QED 0.43
Compound (SMILES): O=C1c2ccc(Br)cc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: OLXCQFXLEHKPGT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 473.71, ALogP 4.86, HBA 4, HBD 1, PSA 83.68, QED 0.43
Compound (SMILES): CC(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: IYUMLCRMDKLSQE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.41, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C1c2c(Cl)cccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JYKJGOLGHPFEGJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.26, ALogP 4.75, HBA 4, HBD 1, PSA 83.68, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: AYKWZUFNBYBYBG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 92.91, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)OCC1(COC2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WGNURTQBXWVHDF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 613.45, ALogP 5.96, HBA 7, HBD 1, PSA 136.28, QED 0.15
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(COC(=O)CCC(=O)O)CC2)c2ccc(Cl)cc2)cc1
InChIKey: KVYQKFCGNUBIIU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 593.46, ALogP 5.93, HBA 6, HBD 1, PSA 116.93, QED 0.27
Compound (SMILES): O=C(O)CCC(=O)OCC1(COC2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(=O)N2Cc2ccc(Br)cc2)CC1
InChIKey: PNBMTSWQBLBZDE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 647.35, ALogP 6.82, HBA 5, HBD 1, PSA 93.14, QED 0.23
Compound (SMILES): C=C(CO)COC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JUUBWCLTJHFFON-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.91, ALogP 4.67, HBA 5, HBD 1, PSA 92.91, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(F)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: IMSAUDJGAFQJKH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 462.48, ALogP 4.38, HBA 5, HBD 1, PSA 92.91, QED 0.4
Compound (SMILES): O=Nc1ccc(CN2C(=O)c3ccc(F)c(Cl)c3C2(O)c2ccc(Cl)cc2)cc1
InChIKey: UOFQLFRBFHZASU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 431.25, ALogP 5.38, HBA 4, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): CN1CCCC1CCN1C(=O)COc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: MFZCZNMFRYGETK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 384.51, ALogP 2.99, HBA 5, HBD 1, PSA 71.16, QED 0.64
Compound (SMILES): CN1CCCC1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: YIEYZIOGVYDXMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.52, ALogP 3.47, HBA 5, HBD 1, PSA 54.09, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)OCC(=O)N2CCN1CCCC1)c1cccs1
InChIKey: LFKLDLHIJLFFAI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 370.48, ALogP 2.61, HBA 5, HBD 1, PSA 71.16, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)OCCN2CCN1CCCC1)c1cccs1
InChIKey: NROWQKJIUNKMFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.49, ALogP 3.08, HBA 5, HBD 1, PSA 54.09, QED 0.66
Compound (SMILES): CN(C)CCN1C(=O)COc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: CRJHJFJTZNXGPF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.44, ALogP 2.07, HBA 5, HBD 1, PSA 71.16, QED 0.67
Compound (SMILES): CN(C)CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: LVLXDRARRDWIKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.46, ALogP 2.55, HBA 5, HBD 1, PSA 54.09, QED 0.68
Compound (SMILES): CCNCCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: SVSDOBDCHUJTMR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 330.46, ALogP 2.59, HBA 5, HBD 2, PSA 62.88, QED 0.49
Compound (SMILES): CNCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: RCCUTHJBDBDXNI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 332.5, ALogP 2.92, HBA 5, HBD 2, PSA 53.65, QED 0.65
Compound (SMILES): CN(C)CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: WKVNASUFBKWTKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 330.46, ALogP 2.55, HBA 5, HBD 1, PSA 54.09, QED 0.68
Compound (SMILES): CNCCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: NJZGBYNRVNNPQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.43, ALogP 2.2, HBA 5, HBD 2, PSA 62.88, QED 0.66
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCN1CCCC1)c1cccs1
InChIKey: QEUNBGXPNAFUMV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.56, ALogP 3.79, HBA 5, HBD 1, PSA 44.86, QED 0.64
Compound (SMILES): CN(C)CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: PMMNCRXDSHGJQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.53, ALogP 3.26, HBA 5, HBD 1, PSA 44.86, QED 0.67
Compound (SMILES): CN1CCCC1CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: IXAGWAZITAGGPU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 386.59, ALogP 4.18, HBA 5, HBD 1, PSA 44.86, QED 0.62
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1
InChIKey: CMQUGJAEZYYASW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.59, ALogP 4.18, HBA 5, HBD 1, PSA 44.86, QED 0.62
Compound (SMILES): CCN(CC)CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: KVJVXERVBNBTLK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.58, ALogP 4.04, HBA 5, HBD 1, PSA 44.86, QED 0.59
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCNCCO)c1cccs1
InChIKey: SABGANXHPJUUAK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.52, ALogP 2.28, HBA 6, HBD 3, PSA 73.88, QED 0.4
Compound (SMILES): CN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)CC(=O)O
InChIKey: GBISUSYSGDLKKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 390.53, ALogP 2.71, HBA 6, HBD 2, PSA 82.16, QED 0.56
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCN1CCC[C@H]1C(=O)O)c1cccs1
InChIKey: GIHALEPUTQOSAI-INIZCTEOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.57, ALogP 3.25, HBA 6, HBD 2, PSA 82.16, QED 0.56
Compound (SMILES): CN(C)CCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21
InChIKey: AODJXFIMYZDDMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 330.46, ALogP 2.79, HBA 5, HBD 1, PSA 58, QED 0.67
Compound (SMILES): CNCCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21
InChIKey: BJGPKICVFJPRCS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.43, ALogP 2.45, HBA 5, HBD 2, PSA 66.79, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)SCCN2CCCN1CCCC1)c1cccs1
InChIKey: BGBNFKIRYIGAMV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.59, ALogP 4.18, HBA 5, HBD 1, PSA 44.86, QED 0.6
Compound (SMILES): CN(C)CCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: AIXCRSGMKMJRRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.55, ALogP 3.65, HBA 5, HBD 1, PSA 44.86, QED 0.63
Compound (SMILES): CNCCCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
InChIKey: RBSUARBYNZSWNQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.53, ALogP 3.31, HBA 5, HBD 2, PSA 53.65, QED 0.48