lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCCCC1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: XUYMGIXNPAOATI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.47, ALogP 2.43, HBA 4, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): O=C(CN1CCCCC1)N1CCc2nc(-c3cc4cc(Cl)ccc4[nH]c3=O)[nH]c2C1
InChIKey: DSECKXAVNUIOCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.92, ALogP 2.94, HBA 4, HBD 2, PSA 85.09, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CN(C(=O)CN3CCCCC3)CC4)cc2c1
InChIKey: KSSLFXDVLGKDNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.5, ALogP 2.3, HBA 5, HBD 2, PSA 94.32, QED 0.67
Compound (SMILES): O=C(CN1CCCC1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: YDZKLKYYBVGTLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.45, ALogP 1.9, HBA 4, HBD 2, PSA 85.09, QED 0.73
Compound (SMILES): O=C(Cc1ccccn1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: IBANLBGNKLNKEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.43, ALogP 2.44, HBA 4, HBD 2, PSA 94.74, QED 0.57
Compound (SMILES): O=C(Cc1ccccn1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: UERWICPZMOCMDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 403.42, ALogP 2.58, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(Cc1ccncc1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: QRENFRHOPYZDOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 385.43, ALogP 2.44, HBA 4, HBD 2, PSA 94.74, QED 0.57
Compound (SMILES): O=C(Cc1ccncc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: FQQDMFYPTNWKAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 403.42, ALogP 2.58, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(Cc1ccncc1)N1CCc2nc(-c3cc4cc(Cl)ccc4[nH]c3=O)[nH]c2C1
InChIKey: NMRHMZMYGUDRJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.87, ALogP 3.09, HBA 4, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)N2CCc3nc(-c4cc5ccccc5[nH]c4=O)[nH]c3C2)c1
InChIKey: IAMASSASKSPWFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.45, ALogP 3.82, HBA 3, HBD 3, PSA 93.88, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CCc3nc(-c4cc5ccccc5[nH]c4=O)[nH]c3C2)cc1
InChIKey: SRFYPIBZDRWRIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.45, ALogP 3.52, HBA 4, HBD 3, PSA 103.11, QED 0.48
Compound (SMILES): CC(C)=C/C=C1\O[C@@H]2CC(C)=CC(=O)[C@@H]2[C@]1(C)O
InChIKey: GNWNPLBSEQDDQV-FRPWFYLFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells assessed as reduction in alpha-MSH induced melanin synthesis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.32, ALogP 2.52, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Br)no1
InChIKey: CXHZPUIYOWOMEL-VLIAUNLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.26, ALogP 4.49, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)no1
InChIKey: UPRILTGQBKRVGC-ODXCJYRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Cl)no1
InChIKey: LQMJDFXYANXGEK-VLIAUNLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.81, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2ccccc2Cl)c1Br
InChIKey: KYKXDBASGIWWGF-XCLFUZPHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 469.71, ALogP 5, HBA 4, HBD 2, PSA 58.29, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: SSRKZHLPNHLAKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.2, ALogP -0.3, HBA 4, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGAMXUGSHMQFKD-BPAMBQHCSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 (unknown origin) in presence of ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 462.49, ALogP -0.23, HBA 11, HBD 4, PSA 174.71, QED 0.38
Compound (SMILES): COCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GXDYGOIXRRTAKV-QYVSTXNMSA-N
Target: NEDD8-activating enzyme E1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human untagged NAEalpha/N-terminal His-tagged NAEbeta expressed in Bac-to-Bac expression system using FLAG-tagged NEDD8 as substrate after 90 mins in presence of GST-tagged Ubc12 by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 404.41, ALogP -2.28, HBA 12, HBD 4, PSA 183.94, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGORRKCQQSWFHY-SDBHATRESA-N
Target: NEDD8-activating enzyme E1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human untagged NAEalpha/N-terminal His-tagged NAEbeta expressed in Bac-to-Bac expression system using FLAG-tagged NEDD8 as substrate after 90 mins in presence of GST-tagged Ubc12 by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 442.48, ALogP -0.66, HBA 12, HBD 4, PSA 174.71, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2
InChIKey: VIQYGEOSRSOQKW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 426.54, ALogP 4.12, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2
InChIKey: OQHKHTONZCAETM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCOCC4)s3)ncn1CC2
InChIKey: CYERGDRLLOCHQC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 426.5, ALogP 2.72, HBA 8, HBD 0, PSA 78.71, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCCOCC4)s3)ncn1CC2
InChIKey: PMOGXWRUBZRFGT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.53, ALogP 3.11, HBA 8, HBD 0, PSA 78.71, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NC4CCOCC4)s3)ncn1CC2
InChIKey: BTYONSNIAIDRLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 440.53, ALogP 3.16, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NCc4ccccc4)s3)ncn1CC2
InChIKey: AXNJNPPDLFAOFG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.53, ALogP 4.18, HBA 7, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C)s3)ncn1CC2
InChIKey: NUHMDWHGODLNKY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CO)s3)ncn1CC2
InChIKey: ZTBPCVNOICVBPF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.41, ALogP 2.74, HBA 7, HBD 1, PSA 69.4, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(N4CCOCC4)s3)ncn1CC2
InChIKey: WIWOBGNIVSRLMD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.49, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CN4CCOCC4)s3)ncn1CC2
InChIKey: YQQZBBVGXNRWDB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 412.52, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CN4CCCOCC4)s3)ncn1CC2
InChIKey: FDVCQTUMHBUUBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.54, ALogP 3.47, HBA 8, HBD 0, PSA 61.64, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cscn3)ncn1CC2
InChIKey: NYMJDCPWMKHMJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.38, ALogP 3.25, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnco3)ncn1CC2
InChIKey: QHSCQKJQHYEWNV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.31, ALogP 2.78, HBA 6, HBD 0, PSA 62.31, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cocn3)ncn1CC2
InChIKey: SVRMHFXMIQWERK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 297.31, ALogP 2.78, HBA 6, HBD 0, PSA 62.31, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncn3C)ncn1CC2
InChIKey: GMANNZKPZCMVLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.36, ALogP 2.52, HBA 6, HBD 0, PSA 54.1, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(C3CCCCC3)ncn1CC2
InChIKey: KUWKIEDCDSZEHG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.41, ALogP 4.17, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccccc3)ncn1CC2
InChIKey: VNGKMURMGUXGAN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.37, ALogP 3.79, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccccc3Cl)ncn1CC2
InChIKey: SFLQUPYZHMPPES-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.81, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(Cl)c3)ncn1CC2
InChIKey: PQLTZXWSOPPUKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.81, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccc(Cl)cc3)ncn1CC2
InChIKey: AWQDBAXEVBAAOQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 340.81, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccccc3OC)ncn1CC2
InChIKey: WTFRIMGWDNCXMM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.39, ALogP 3.8, HBA 5, HBD 0, PSA 45.51, QED 0.73
Compound (SMILES): COc1cccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: QRQLCTXXSWRKOM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.39, ALogP 3.8, HBA 5, HBD 0, PSA 45.51, QED 0.73
Compound (SMILES): COc1ccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)cc1
InChIKey: MIBLXMSLYLPPQF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 336.39, ALogP 3.8, HBA 5, HBD 0, PSA 45.51, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(Br)c3)ncn1CC2
InChIKey: IBCQPBVZDUYUML-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.26, ALogP 4.55, HBA 4, HBD 0, PSA 36.28, QED 0.66
Compound (SMILES): CCOc1cccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: PEQLYWXDQWUMMO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.42, ALogP 4.19, HBA 5, HBD 0, PSA 45.51, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(N4CCOCC4)c3)ncn1CC2
InChIKey: SNNCEZIHQHWPHU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.47, ALogP 3.63, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccccn3)ncn1CC2
InChIKey: BRWMSSGYEMOSIJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
InChIKey: DKAIIUQWPLZTEM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccncc3)ncn1CC2
InChIKey: OFSGUSGTAAOXPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncnc3)ncn1CC2
InChIKey: MRZAMCJUPIASDX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.34, ALogP 2.58, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2
InChIKey: TUBLFDLSEINHAR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.38, ALogP 3.49, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2
InChIKey: GFIAXSKRRKHJBD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 313.38, ALogP 3.25, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1C(C)C2
InChIKey: DMTSWKQVVDBHKF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.38, ALogP 3.75, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3)c(C(N)=O)cnc2c1
InChIKey: QWDANQMCVSOTGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.4, ALogP 4.35, HBA 5, HBD 2, PSA 94.04, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3)c(C(=O)O)cnc2c1
InChIKey: LIQNVPVFYAIYPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 359.39, ALogP 4.95, HBA 5, HBD 2, PSA 88.25, QED 0.54
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc(Cl)c2Cl)c1Br
InChIKey: OZFKVMALEJNYGS-ODXCJYRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C
InChIKey: QPHJBQDZTCDVEK-ZHRRBRCNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 463.32, ALogP 4.96, HBA 4, HBD 2, PSA 58.29, QED 0.58
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2c(Cl)cccc2Cl)c1Br
InChIKey: BBXHLOWFZRSHFF-GIPWTMENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
InChIKey: YRFOMLDHCYGMMU-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 485.33, ALogP 5.5, HBA 4, HBD 2, PSA 58.29, QED 0.4
Compound (SMILES): CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: MMQZUVZXVOBUEW-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: SEGYVZKSGPIGLE-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1
InChIKey: FAYUIOXPYLILNE-ODXCJYRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: WPTSXGNZZOZOLL-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 538.36, ALogP 4.16, HBA 5, HBD 3, PSA 87.39, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1cc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)no1
InChIKey: PNONWZINZRBQGI-DVECYGJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 441.48, ALogP 3.26, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
InChIKey: XYWQJJVDYDCQKB-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 475.92, ALogP 3.92, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O
InChIKey: RZUAZHYCHPHTPG-IBVKSMDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 483.52, ALogP 3.47, HBA 6, HBD 3, PSA 104.46, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
InChIKey: QUOFNJSDYRDJLR-WSXYJJAVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 485.53, ALogP 3.32, HBA 6, HBD 4, PSA 107.62, QED 0.41
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c1Br
InChIKey: YYTAVUDZQYYPJI-MJGOQNOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 504.38, ALogP 4.92, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br
InChIKey: CYMWJUNBUBLPTM-CLOONOSVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 534.4, ALogP 4.68, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br
InChIKey: GMLLRQVRERMQBQ-CJAUYULYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 547.4, ALogP 3.56, HBA 5, HBD 3, PSA 110.25, QED 0.42
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br
InChIKey: HUNKRAKTFQRWLG-HAPXSTRYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 594.45, ALogP 3.4, HBA 7, HBD 4, PSA 116.85, QED 0.28
Compound (SMILES): COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
InChIKey: FMQCDKUHURZNPN-AQDMSIBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 600.55, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.28
Compound (SMILES): COC1=CC(=O)C=CC1(O)CCCc1ccc(O)cc1
InChIKey: NJYVKQKWDWFJQQ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 2.12, HBA 4, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): COc1ccc(C2CCc3ccc(O)cc3O2)cc1O
InChIKey: KGTOSQKIOMIICT-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 3.17, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1
InChIKey: IYFVCSURXCCUSJ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1O
InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3s2)cc1C(=O)c1ccccc1
InChIKey: PPHIAMMNNOFOJG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 4.41, HBA 5, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2csc3ccccc23)cc1C(=O)c1ccccc1
InChIKey: CNYJUIVGKPVWNF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 444.47, ALogP 4.41, HBA 5, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)c1ccccc1
InChIKey: WBUDELKHOQLQNB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.91, ALogP 5.06, HBA 5, HBD 3, PSA 112.57, QED 0.27
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccc([N+](=O)[O-])cc3s2)cc1C(=O)c1ccccc1
InChIKey: RGLSYKWDGRWJSN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 489.47, ALogP 4.32, HBA 7, HBD 3, PSA 155.71, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1C(=O)c1ccccc1
InChIKey: WVESNZMGCVHRGD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.42, ALogP 3.67, HBA 4, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1C(=O)c1ccccc1
InChIKey: KEBDEAGZQJYBJC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 428.4, ALogP 3.94, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(=O)O)c(C(=O)c2ccccc2)c1
InChIKey: CDJQWYICBIQMFP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 1.9, HBA 4, HBD 3, PSA 112.57, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2cc(NC(=O)c3cc4ccccc4s3)ccc2NC(=O)C(=O)O)cc1OC
InChIKey: PIUOQMYTDOLMJQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 54330 nM (pChEMBL 4.260000228881836)
Descriptors: MW 504.52, ALogP 4.42, HBA 7, HBD 3, PSA 131.03, QED 0.25
Compound (SMILES): COc1ccc(C(=O)c2cc(NC(=O)c3csc4ccccc34)ccc2NC(=O)C(=O)O)cc1OC
InChIKey: ZQUZKQMPIDUJBV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 53550 nM (pChEMBL 4.269999980926514)
Descriptors: MW 504.52, ALogP 4.42, HBA 7, HBD 3, PSA 131.03, QED 0.25
Compound (SMILES): COc1ccc(C(=O)c2cc(NC(=O)c3cc4ccccc4s3)ccc2NC(=O)C(=O)O)cc1F
InChIKey: ZFHBCYRCXWZYRJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 492.48, ALogP 4.56, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): COc1ccc(C(=O)c2cc(NC(=O)c3csc4ccccc34)ccc2NC(=O)C(=O)O)cc1F
InChIKey: ZBHLUVJDPRFBGG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 492.48, ALogP 4.56, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIKey: BQHKHXCLONFLRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.37, ALogP 4.63, HBA 7, HBD 2, PSA 143.81, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC
InChIKey: ACXCLIUVZVDLIQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 1200.6 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.41, ALogP 3.57, HBA 5, HBD 2, PSA 102.29, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC
InChIKey: IYLAGDPJYVISHL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 704.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.46, ALogP 4.36, HBA 5, HBD 2, PSA 102.29, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC
InChIKey: RAFLHQXCIZCGRD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 361.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 424.52, ALogP 5.14, HBA 5, HBD 2, PSA 102.29, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC
InChIKey: WWXQUSOMQZYPOO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 1012.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 452.57, ALogP 5.92, HBA 5, HBD 2, PSA 102.29, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC
InChIKey: ZEJUBLZWLYUKSE-KHPPLWFESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 220.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.55, ALogP 5.69, HBA 5, HBD 2, PSA 102.29, QED 0.1
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: UWNWXIKACPDBLA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 2410.1 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.48, ALogP 4.51, HBA 5, HBD 2, PSA 82.06, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: TVEYBPZMCVHNSD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 595.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.53, ALogP 5.29, HBA 5, HBD 2, PSA 82.06, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: YZYAMXHKQRBDEC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.58, ALogP 6.07, HBA 5, HBD 2, PSA 82.06, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: AYKYANCQUONAPE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 2418 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.64, ALogP 6.85, HBA 5, HBD 2, PSA 82.06, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: FCVJYKICQNLXAX-KHPPLWFESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 355.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 466.62, ALogP 6.63, HBA 5, HBD 2, PSA 82.06, QED 0.06
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: NPBSNTUICXFOJZ-OAHPJDTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: MLGNFOAOQAXJRD-BPCOBWGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 446.59, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: NPBSNTUICXFOJZ-WDEPAJCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: MLGNFOAOQAXJRD-OOBTWGJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 446.59, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: YLMCBOPBZSKALW-QJYLRPAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.57, ALogP 4.73, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: ZUURCFBMXFSBDG-YHHYGRTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.59, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: GZXQLSMWBRUUDH-DBUALKDLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.62, ALogP 4.45, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: YLMCBOPBZSKALW-HTFLBPPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.57, ALogP 4.73, HBA 3, HBD 2, PSA 52.57, QED 0.76