lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CC(CC)C=N1
InChIKey: MIENTKMPXVXICZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cc(Cl)ccc1Cl)N1CC(CC)C=N1
InChIKey: KOMSIQVYOUYWHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1c(Cl)cccc1Cl)N1CC(CC)C=N1
InChIKey: QLNODLONJMSPQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1
InChIKey: UHCOWMHLMCHVAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 360.84, ALogP 2.46, HBA 3, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc2ccccc12)N1CC(CC)C=N1
InChIKey: UTCBGRDLKHYAOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 358.47, ALogP 2.82, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2ccccc2c1)N1CC(CC)C=N1
InChIKey: JKCWQGWSAYSUDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.47, ALogP 2.82, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC(CC)C=N1
InChIKey: CNUPCQMDXYIUDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.97, ALogP 4.18, HBA 4, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1c(Cl)nc2sccn12)N1CC(CC)C=N1
InChIKey: XUEOUVHAJCNAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.91, ALogP 2.03, HBA 6, HBD 1, PSA 91.43, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(Cl)s1)N1CC(CC)C=N1
InChIKey: SBCKDJZRMMRMDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 348.88, ALogP 2.38, HBA 4, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1c(C)nn(C)c1Cl)N1CC(CC)C=N1
InChIKey: PIKAGIJXGHWVPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.87, ALogP 1.36, HBA 5, HBD 1, PSA 91.95, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1CC(CC)C=N1
InChIKey: PHNWAFRFMSGIGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 386.5, ALogP 1.07, HBA 5, HBD 1, PSA 108.27, QED 0.6
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1
InChIKey: RQYRFYXSSOVCAN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP 1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1
InChIKey: CZAYHMNNMGGUNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 370.91, ALogP 3.1, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: AJIIMRANVHWEGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.89, ALogP 2.86, HBA 3, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCCC2
InChIKey: ARVCFMJELQIOOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.92, ALogP 3.25, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2
InChIKey: XAOXBIDATUXSAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 384.89, ALogP 2.09, HBA 4, HBD 1, PSA 83.36, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIKey: XEWOFIPWWSYNAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.91, ALogP 1.67, HBA 4, HBD 2, PSA 86.16, QED 0.61
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CF)(CF)C=N1
InChIKey: NRMNZIVUGMFQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.83, ALogP 2.22, HBA 3, HBD 1, PSA 74.13, QED 0.63
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccccc1)N1CC(C)(C)C=N1
InChIKey: PIVYIINKJGNZJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.41, ALogP 1.67, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1ccccc1
InChIKey: GVHZQIIMGRLFMX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.33, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1cccc2c1C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: JRJAXLIKCKAKBZ-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.96, ALogP 5.2, HBA 5, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): O=C1c2ccc(F)cc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WZZZXECBBBUJLA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 496.92, ALogP 5.03, HBA 5, HBD 1, PSA 92.91, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: WYZAIUCULDUWHO-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 492.96, ALogP 5.2, HBA 5, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: PUJWNBIPRAQREZ-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 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 535.04, ALogP 6.19, HBA 5, HBD 1, PSA 92.91, QED 0.27
Compound (SMILES): O=C1c2ccc(Br)cc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: BHGUKCNSTKOKTI-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 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 557.83, ALogP 5.66, HBA 5, HBD 1, PSA 92.91, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: YCUXMKVBHKDTAX-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.04, ALogP 6.19, HBA 5, HBD 1, PSA 92.91, QED 0.27
Compound (SMILES): O=C1c2cc(F)ccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: NWINZFXRUSOEIC-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 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 496.92, ALogP 5.03, HBA 5, HBD 1, PSA 92.91, QED 0.35
Compound (SMILES): O=C1c2cc(Br)ccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FYLXQDKKYXQVKT-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 557.83, ALogP 5.66, HBA 5, HBD 1, PSA 92.91, QED 0.29
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FSTCOGMLBKOPIX-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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 547.82, ALogP 6.2, HBA 5, HBD 1, PSA 92.91, QED 0.27
Compound (SMILES): Nc1nccc(-c2ccccc2)n1
InChIKey: DMEGQEWPMXDRMO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 171.2, ALogP 1.73, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncc2c(n1)-c1ccoc1CC2
InChIKey: CMVSERWVNYLVGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 187.2, ALogP 1.42, HBA 4, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): CCCc1nc(N)ncc1C(=O)OCC
InChIKey: QYDLUXLMZMKADP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 209.25, ALogP 1.19, HBA 5, HBD 1, PSA 78.1, QED 0.75
Compound (SMILES): Nc1nccc(-c2nccs2)n1
InChIKey: ZYOUDRQLSINHSE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 178.22, ALogP 1.18, HBA 5, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CC(=O)c1cnc(N)nc1C
InChIKey: LWZQQJIAMSDELT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 151.17, ALogP 0.57, HBA 4, HBD 1, PSA 68.87, QED 0.6
Compound (SMILES): CCSc1nc(C)nc(N)n1
InChIKey: PJQMCVIFTDRXNT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 170.24, ALogP 0.87, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: JNJRHFMBJXNFRD-PVTUMTKLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1604.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QTNVQOZDRJOWFT-FOFOYKBHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1730.01
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: KEUHJZKHSKWJKK-QWRLVGRFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1991.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCn1nnc2c1CCCCCC2(F)C(=O)NCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: COFJQEKKNHZDRJ-NUCPMCLHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 2356.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCn1nnc2c1CCCCCC2(F)C(=O)NCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VZYAQZVIUQKUDR-WOHLINOASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 2255.63
Compound (SMILES): CCC(C)(C)[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HBENZIXOGRCSQN-JLXZXSBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RIMTXZIUOVDSSA-JLXZXSBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJLNONMXNYAOTE-MMLCPGSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 543.75, ALogP 5.74, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccc(C(C)(C)C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NBPPCOOERKVTBL-PNIVXHRMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 543.75, ALogP 5.82, HBA 5, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KMMPJTLXSZEWDK-VAZJWBNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 519.73, ALogP 5.19, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Br)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: SXWDQIUYZZCDCQ-LDFHUFRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Cl)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ARMVYVANYSKLSH-LDFHUFRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 502.1, ALogP 5.07, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4cc(Br)c(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QEUMZRGQWVOUCP-FPHSBRQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): NCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: SSPSTNTXKUWFJP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.48, ALogP 2.27, HBA 6, HBD 2, PSA 98.49, QED 0.72
Compound (SMILES): NCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: DJLYTRGAMWVKBZ-IJHRGXPZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 124.51, QED 0.36
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: OUATTZIRQSVXDL-DAFXYXGESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.54, ALogP 2.5, HBA 7, HBD 3, PSA 135.79, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: OWKCGOUEJMBBRA-NNBQYGFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 477.61, ALogP 1.9, HBA 7, HBD 5, PSA 160.39, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: DNICZPICBHCWNG-FALYVICWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 633.8, ALogP 0.65, HBA 9, HBD 9, PSA 251.39, QED 0.05
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AGULWCWMDMKUSF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
InChIKey: FANDWSFYLCHFFT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.42, ALogP 2.66, HBA 6, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): Cl.Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FOCZQHBXIUOIJR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1
InChIKey: UZIPNMNJEOYWMS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.4, ALogP 3.21, HBA 4, HBD 4, PSA 120.42, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O
InChIKey: HADJBGJASYPBOI-AWEZNQCLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.43, ALogP 3.6, HBA 4, HBD 4, PSA 120.42, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)cn1
InChIKey: OKGPCLVWJSTPHM-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.43, ALogP 2.57, HBA 5, HBD 5, PSA 140.65, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O
InChIKey: CNDXJDDRIDMLSB-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.48, ALogP 4.23, HBA 4, HBD 4, PSA 120.42, QED 0.45
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O
InChIKey: CNDXJDDRIDMLSB-OAQYLSRUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.48, ALogP 4.23, HBA 4, HBD 4, PSA 120.42, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O
InChIKey: YSBDVLPUESUTGV-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 4.62, HBA 4, HBD 4, PSA 120.42, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)nc2)cc1)C(=O)O
InChIKey: NTXNEALMQLIQKE-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 450.47, ALogP 4.37, HBA 4, HBD 4, PSA 120.42, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)nc2)cc1)C(=O)O
InChIKey: YLFIUCOZTQSMPI-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.46, ALogP 4.51, HBA 4, HBD 4, PSA 120.42, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3F)cn2)cc1)C(=O)O
InChIKey: HWQYIUICWPASJH-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.47, ALogP 4.37, HBA 4, HBD 4, PSA 120.42, QED 0.43
Compound (SMILES): O=c1[nH]ccc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: SLKPAKPHVBWASJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 395.41, ALogP 4.05, HBA 5, HBD 1, PSA 58.22, QED 0.73
Compound (SMILES): Cc1nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc2c(=O)[nH]1
InChIKey: VHAKYDKKFHVGOY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): O=c1[nH]c(CO)nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: HFQAKFBCTZKMKE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.42, ALogP 2.94, HBA 7, HBD 2, PSA 91.34, QED 0.67
Compound (SMILES): Nc1ncnc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: NPFDLYUCBQYEDN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 395.41, ALogP 3.74, HBA 7, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2nc3ncccc3s2)CC1
InChIKey: WJJKHUYDDQZWEH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.41, ALogP 4.76, HBA 5, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): Cc1ncc2sc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2n1
InChIKey: XGPFKIMMYZLFJE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.42, ALogP 4.46, HBA 6, HBD 0, PSA 51.14, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]c(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc12
InChIKey: CJZNKOIMXMXMTI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.36, ALogP 3, HBA 6, HBD 2, PSA 92.95, QED 0.73
Compound (SMILES): O=c1[nH]c(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nc2[nH]cnc12
InChIKey: WIASLCVAGCLOBE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.34, ALogP 2.71, HBA 5, HBD 2, PSA 86.9, QED 0.73
Compound (SMILES): Oc1nc2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2[nH]1
InChIKey: ADDGEJWTQLPRHJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.34, ALogP 3.13, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: HQZYPXRPDCWUAU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.31, ALogP 5.25, HBA 4, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc3nc[nH]c3n2)CC1
InChIKey: YHSOKGLZUGZMOD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.34, ALogP 3.42, HBA 5, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3ncc4nc[nH]c4n3)CC2)c1
InChIKey: OWXPVKGFHSCKKN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.23, ALogP 3.3, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Nc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: WIJFXDQOPDGGOQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.3, ALogP 3.62, HBA 7, HBD 1, PSA 77.16, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: XWZRSIFXJKXRGO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.34, ALogP 3.42, HBA 5, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3ncnc4[nH]cnc34)CC2)c1
InChIKey: JQTZFZMMDQGUIA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.23, ALogP 3.3, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=C(O)CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[nH]1
InChIKey: ZMNCGKQJUYNKMG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.35, ALogP 3.35, HBA 7, HBD 2, PSA 108.41, QED 0.54
Compound (SMILES): O=C(O)COc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: NXLAQFZWXQNOCF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.32, ALogP 3.5, HBA 8, HBD 1, PSA 97.67, QED 0.57
Compound (SMILES): O=C(O)CNc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: YLODXNZMRTUOCX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.34, ALogP 3.53, HBA 8, HBD 2, PSA 100.47, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc(Cl)cc3)o2)nc1
InChIKey: PMEDBASTGOEEIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.71, ALogP 2.04, HBA 8, HBD 3, PSA 126.06, QED 0.49
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccccc3)o2)nc1
InChIKey: VOBVGNWCGGVORB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.26, ALogP 1.39, HBA 8, HBD 3, PSA 126.06, QED 0.49
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc1
InChIKey: FIWLGYXCRGEOBM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.26, ALogP 1.3, HBA 10, HBD 3, PSA 169.2, QED 0.35
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1
InChIKey: AVIKWPWLKIRFIN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.29, ALogP 1.7, HBA 8, HBD 3, PSA 126.06, QED 0.49
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc(O)cc3)o2)nc1
InChIKey: ILMDRDUBEVDKNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.26, ALogP 1.09, HBA 9, HBD 4, PSA 146.29, QED 0.41
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc(F)cc3)o2)nc1
InChIKey: GQFPWSPFFDVCMP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.25, ALogP 1.53, HBA 8, HBD 3, PSA 126.06, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1
InChIKey: KSWSXPJFQWOAFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.29, ALogP 1.4, HBA 9, HBD 3, PSA 135.29, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccccc3Cl)o2)nc1
InChIKey: XWHMNBPQBJZXBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.71, ALogP 2.04, HBA 8, HBD 3, PSA 126.06, QED 0.49
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3cccc(Cl)c3)o2)nc1
InChIKey: UINFPRVMOHNRFK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.71, ALogP 2.04, HBA 8, HBD 3, PSA 126.06, QED 0.49
Compound (SMILES): Nc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1
InChIKey: ULVBBCWVFBZNFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.28, ALogP 0.97, HBA 9, HBD 4, PSA 152.08, QED 0.31
Compound (SMILES): CN(C)c1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1
InChIKey: ILNFOPHYUVTTRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.33, ALogP 1.46, HBA 9, HBD 3, PSA 129.3, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccccc3)s2)nc1
InChIKey: VBOGMIJDZWNOHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.33, ALogP 1.86, HBA 8, HBD 3, PSA 112.92, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc(Cl)cc3)s2)nc1
InChIKey: KCOSAMMXKUSSRA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.78, ALogP 2.51, HBA 8, HBD 3, PSA 112.92, QED 0.49