lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CRFHZXHUGPCWJA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 410.46, ALogP 2.23, HBA 7, HBD 2, PSA 121.52, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QRVNXVTYIYXPER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.59, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: JGVXSQJYBQAPAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
InChIKey: YYTFTZONXCQXLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: NFNBVXVXMQZSGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.65, ALogP 4.65, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(Cl)cc1C(=O)N2C
InChIKey: VHGSQSKYNALGRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIKey: RHSOYHKODVPGTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OJGUTTIOPDPSMA-ZDLGFXPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 321.33, ALogP 3.4, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2/3 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: RTUHEKLMDKJAQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.93, ALogP 5.24, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: PZHALTLUOSWSCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 442.92, ALogP 5.46, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2)c1ccccc1Cl
InChIKey: ZIAMYBTXHWHKGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.9, ALogP 4.38, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: MAUSGNVMOUOQFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.93, ALogP 4.64, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cccc12
InChIKey: GUPDTGYUVIQZLD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in Sprague-Dawley rat brain homogenates assessed as conversion of oxyhemoglobin to methemoglobin measured for 10 mins by UV-visible spectrophotometer analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.55, ALogP 4.15, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIKey: TXFFTKJHXJZMGV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)c1
InChIKey: GPGZQMJRLDYJCL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.41, ALogP 4.73, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)N(C)Cc3ccncc3)cc2)cc1
InChIKey: AKTILUJYCBOTIS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.4, ALogP 4.45, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCC3CCCCC3)cc2)cc1
InChIKey: PGSDUFVZNHBEOJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.44, ALogP 5.1, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCO)cc2)cc1
InChIKey: YXUNJHYIDPCDAK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 2.51, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: YHLDIJWGGHAGJK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIKey: JBXPVMOIWQIHRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(OCCc2ccccc2)cc1
InChIKey: KVCYVMNMWHRDFJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 3.63, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VMLFXCWYXVKOOC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 3.71, HBA 5, HBD 1, PSA 94.36, QED 0.54
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: XTVLVDRHAKESLV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 3.16, HBA 4, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(/C=C/C3=CN4CCC3CC4)cc2)cc1
InChIKey: LBPOXRSIRBVFGX-DAFODLJHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.54, ALogP 5.43, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FEOIBPWKGPFSTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FEOIBPWKGPFSTB-MUUNZHRXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(CCC3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YROZMGJALTWTLQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.56, ALogP 3.59, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/C3(O)CN4CCC3CC4)cc2)cc1
InChIKey: UENRBBCWNNBMTO-UKTHLTGXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 3.67, HBA 6, HBD 2, PSA 87.58, QED 0.56
Compound (SMILES): COC1(C#Cc2ccc(Oc3ccc(C(=O)NCc4ccncn4)cc3)cc2)CN2CCC1CC2
InChIKey: DRQQFCRAPMKEIO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.56, ALogP 3.66, HBA 6, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/C3=CN4CCC3CC4)cc2)cc1
InChIKey: BOXFLOBECAYEME-DAFODLJHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.53, ALogP 4.82, HBA 5, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: VSUUEKWKDDDHRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: YEHFESQCXYMYGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): COc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)c1
InChIKey: DTRZCZVFDBAVCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)c1
InChIKey: RJBOJLOJVNDFMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): COc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: SZGVZXBLXZBTLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: HBAGPQITQQIPRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)cc1
InChIKey: XHADLJNBNHSVPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)cc1
InChIKey: VUFNGWHOQUAHRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): COc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)c1
InChIKey: MKGAOLDNWXUYTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)c1
InChIKey: WASIEEJVAZCJFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): COc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccc(O)cc1
InChIKey: NSEHQBFLVUFLOM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccc(O)cc1
InChIKey: KESGLFNHKMYUHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(N)=O)cc1
InChIKey: YULVRNZIINHBGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 279.34, ALogP 3.22, HBA 2, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1ccncc1
InChIKey: AIYSLZCUWBROPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 266.3, ALogP 2.31, HBA 3, HBD 1, PSA 71.58, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(N)=O)cc1
InChIKey: WCVHAZPMDTXWOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 295.34, ALogP 2.93, HBA 3, HBD 1, PSA 67.92, QED 0.95
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: WHLBSYYFHULBMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.76, ALogP 3.57, HBA 2, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccncc1
InChIKey: JFUHBVOARWDKKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 282.37, ALogP 2.48, HBA 3, HBD 1, PSA 54.51, QED 0.86
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=N)N)cc1
InChIKey: ZZBZBISQLKMVIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.36, ALogP 3.04, HBA 2, HBD 2, PSA 65.47, QED 0.65
Compound (SMILES): N=C(N)N1N=C(c2ccccc2)CC1c1ccncc1
InChIKey: UMWXHHKHCCQXSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 265.32, ALogP 2.13, HBA 3, HBD 2, PSA 78.36, QED 0.64
Compound (SMILES): N=C(N)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: IYKXXWDIZKGVQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.78, ALogP 3.38, HBA 2, HBD 2, PSA 65.47, QED 0.66
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccccc3)cc2)C1=O
InChIKey: YRCQRTCCWALFCN-QDVYDORWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.41, ALogP 3.98, HBA 4, HBD 1, PSA 74.68, QED 0.64
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)N3CCOCC3)cc1OCC2)c1ccccc1Cl
InChIKey: QKQKRXLTYHYXCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.99, ALogP 4.75, HBA 5, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3cn[nH]c3)cc1OCC2)c1ccccc1Cl
InChIKey: OFXOYSAUGHFJJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.94, ALogP 5.67, HBA 4, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccncc1Cl
InChIKey: IMRADABYFNAOPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.86, ALogP 4.68, HBA 4, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3cn[nH]c3)cc1OCC2)c1ccncc1Cl
InChIKey: YLRIKVDDMMIOGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.92, ALogP 5.07, HBA 5, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(C(=O)NC)cc2OCC3)c(Cl)c1
InChIKey: UPTRETUIYCCQBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.98, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N(C)C)ccc3Cl)sc1-2
InChIKey: DQUCUUWRHZZMNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): O=C(c1ccccc1)c1cc2cc(Br)cc(O)c2oc1=O
InChIKey: NAUIAKAPZHKDRT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine substrate by fluorometric method
Measurement: IC50 = 46810 nM (pChEMBL 4.329999923706055)
Descriptors: MW 345.15, ALogP 3.49, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc2cc(Br)cc(O)c2oc1=O
InChIKey: FAVKOCQLFBJWCI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine substrate by fluorometric method
Measurement: IC50 = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.15, ALogP 3.2, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2C)cc1
InChIKey: ASWWVLXHCVZUCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.6, ALogP 4.65, HBA 4, HBD 2, PSA 84.08, QED 0.42
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2CC(C)C)cc1
InChIKey: SANIDMBYLRVMSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.68, ALogP 5.54, HBA 4, HBD 2, PSA 84.08, QED 0.31
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2-c2ccccc2)cc1
InChIKey: OFFXBEADPZCVCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3OC)n[nH]c2-c2ccccc2)cc1
InChIKey: FZYCNLKMRNRESI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(OC)c3)n[nH]c2-c2ccccc2)cc1
InChIKey: IMXODAOFWBSHSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)n[nH]c2-c2ccccc2)cc1
InChIKey: LIJHPPQPVVYQTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.64, ALogP 6, HBA 3, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)n[nH]c2Cc2ccccc2)cc1
InChIKey: GDFBLHMZFJWYAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.67, ALogP 5.92, HBA 3, HBD 2, PSA 74.85, QED 0.24
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2ccccc2)cc1
InChIKey: ZMUIUSVZADZYAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.67, ALogP 6.06, HBA 4, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1
InChIKey: LECPGRBMDCKPOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.7, ALogP 6.12, HBA 5, HBD 2, PSA 74.85, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccc(OC)c2)cc1
InChIKey: FDOBTLVKJAHQEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cc(C)on2)cc1
InChIKey: AQDYSKXJMBBOMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.65, ALogP 5.36, HBA 6, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cnccn2)cc1
InChIKey: HWMBQCSPTRZEOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.65, ALogP 4.85, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1ccccc1
InChIKey: BADDKPFFNHTYKM-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 521.71, ALogP 4.39, HBA 5, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): COc1cccc(-c2[nH]nc(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIKey: PSVBEKARULHSMY-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 551.74, ALogP 4.4, HBA 6, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cccs1
InChIKey: MVDYZGCQVHAMFD-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.74, ALogP 4.45, HBA 6, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): Cc1cc(-c2[nH]nc(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)no1
InChIKey: ZOWYTOZHDHUEQQ-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 526.69, ALogP 3.68, HBA 7, HBD 2, PSA 107.36, QED 0.33
Compound (SMILES): CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: PMFSNRJSMDYKPZ-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.69, ALogP 3.18, HBA 7, HBD 2, PSA 107.11, QED 0.33
Compound (SMILES): CCN([C@@H]1CCN([C@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: BEGIUPJPMZYKLX-IFMALSPDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.74, ALogP 4.13, HBA 7, HBD 2, PSA 107.11, QED 0.29
Compound (SMILES): CCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: BEGIUPJPMZYKLX-RBBKRZOGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 551.74, ALogP 4.13, HBA 7, HBD 2, PSA 107.11, QED 0.29
Compound (SMILES): CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: VDVXMFKOIPDSMU-JOCHJYFZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 565.77, ALogP 4.3, HBA 7, HBD 2, PSA 107.11, QED 0.28
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: XDQSDBOCBATCPK-AVKWCDSFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 569.73, ALogP 4.27, HBA 7, HBD 2, PSA 107.11, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OC3CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DWVZCUMIPFCHEI-YACVFLGRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.78, ALogP 7.85, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: BVCYGACSAUCJFZ-GADZBJFTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.84, ALogP 8.75, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCCN)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GNYNEWDYXAOSCF-QZUHWTNASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.89, ALogP 8.21, HBA 4, HBD 2, PSA 72.55, QED 0.19
Compound (SMILES): CCCCNCCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CXJVGSLYNHIVAU-FGGAGRPSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 612, ALogP 9.64, HBA 4, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): Cc1ccc(NCCCCCCOC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: UKFSPWPNIBLFFK-GHRKHDNLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 646.01, ALogP 10.67, HBA 4, HBD 2, PSA 58.56, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JLYZCQXCTVFWQY-HHZIXSNFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 713.96, ALogP 4.94, HBA 11, HBD 4, PSA 156.39, QED 0.24
Compound (SMILES): CC(=O)OCCCCCCOC(=O)[C@H](O)CC(=O)OCCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MDWWRFPCRCUNHZ-OSVVKUCFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 815.14, ALogP 9.21, HBA 10, HBD 2, PSA 145.66, QED 0.06
Compound (SMILES): CC(=O)OCc1cn(CCCCCCn2cc(COC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)nn1
InChIKey: KSZQZZKELKVJSH-RHTDSIKTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 761.06, ALogP 8.4, HBA 11, HBD 1, PSA 134.25, QED 0.13
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QELWPTSXLQPMLY-IRILJHRSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 623.32, ALogP 9.68, HBA 4, HBD 0, PSA 52.6, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN=[N+]=[N-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWQJYJXKLQJINV-IRILJHRSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 629.89, ALogP 9.75, HBA 5, HBD 0, PSA 101.36, QED 0.1
Compound (SMILES): CCN(CC)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JDENIRVKHXKLSO-ZVAGFZNZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 660, ALogP 9.79, HBA 5, HBD 0, PSA 55.84, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MTQAYGZDRZSAEH-HXYXQYRMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 695.94, ALogP 10.67, HBA 6, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(N)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LHJGYVBWMLATSY-HXYXQYRMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 665.96, ALogP 10.34, HBA 5, HBD 1, PSA 78.62, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[n+]6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[Cl-]
InChIKey: AKBOAGQWCDEGPV-QFAHTBGKSA-M
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 652.94, ALogP 9.87, HBA 4, HBD 0, PSA 56.48, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(COC(=O)Cc7ccccc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWZSKZHCKRAMNZ-JKDRLOOPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 804.08, ALogP 10.02, HBA 9, HBD 0, PSA 109.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1
InChIKey: WCRPZHBOXZPDQB-VNBBYRLQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 868.26, ALogP 12.7, HBA 9, HBD 0, PSA 109.61, QED 0.06