lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.71, ALogP 5.89, HBA 7, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2
InChIKey: ATFPKCCWKBNASV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.56, ALogP 4.47, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccc1)CC2
InChIKey: KRJNMVCVRLHURT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 427.59, ALogP 5.26, HBA 3, HBD 0, PSA 28.48, QED 0.52
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CCCC1)CC2
InChIKey: DGLNDJQIEOYZOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.61, ALogP 5.25, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: IKGRGZBGVAOKOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.59, ALogP 5, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCSC1)CC2
InChIKey: VFLISWQYADXVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.63, ALogP 4.56, HBA 4, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCCC1)CC2
InChIKey: XJMQZFPGUYCTGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.61, ALogP 5.39, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: JLYURUXNAAKJAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.59, ALogP 4.24, HBA 4, HBD 0, PSA 37.71, QED 0.69
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1cccnc1)CC2
InChIKey: YZXHMXKDZSVFQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 428.58, ALogP 4.65, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccn1)CC2
InChIKey: RHDKCARPLCNXCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 5423 nM (pChEMBL 5.269999980926514)
Descriptors: MW 428.58, ALogP 4.65, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccncc1)CC2
InChIKey: GCLDSLHTTBFNQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.58, ALogP 4.65, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): CCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: PUDOYHVREJTDBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.6, ALogP 5.22, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: LEYYJOBTMJQHCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 423.6, ALogP 4.46, HBA 4, HBD 0, PSA 37.71, QED 0.73
Compound (SMILES): CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)CC1
InChIKey: NQVZYJPSQLRLKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.52, ALogP 4.34, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCCC3)C2)CC1
InChIKey: AMHQJYVBDKPZSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.55, ALogP 4.35, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: TVKWKGUKDRRICW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.58, ALogP 4.83, HBA 3, HBD 0, PSA 28.48, QED 0.75
Compound (SMILES): CCCC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: DORYOPLPKBBLFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 451.61, ALogP 4.49, HBA 5, HBD 0, PSA 54.78, QED 0.69
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: LCLHWAFOYICJIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.67, ALogP 3.64, HBA 6, HBD 0, PSA 71.85, QED 0.64
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: JLIPXPWKQFJTPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.67, ALogP 4.4, HBA 5, HBD 0, PSA 62.62, QED 0.65
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1
InChIKey: MPUHRMVUUZAIMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 443.61, ALogP 3.62, HBA 5, HBD 0, PSA 62.62, QED 0.73
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1
InChIKey: GZBNSNLOUUIGBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.61, ALogP 2.86, HBA 6, HBD 0, PSA 71.85, QED 0.71
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: BZYPOSYJBZSSOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.64, ALogP 4.01, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1
InChIKey: XKSUFUUEUFNEJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.67, ALogP 3.64, HBA 6, HBD 0, PSA 71.85, QED 0.66
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CCN(C3CCOCC3)C2)CC1
InChIKey: DVKUHMWHFDIMJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.68, ALogP 4.29, HBA 6, HBD 0, PSA 71.85, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCCC3)C2)CC1
InChIKey: HBNFLNXIXRTYTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.66, ALogP 3.47, HBA 5, HBD 0, PSA 65.86, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCOCC3)C2)CC1
InChIKey: IOBGWHNZXXNBCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.65, ALogP 2.71, HBA 6, HBD 0, PSA 75.09, QED 0.66
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C(=O)N(C)C)CCN(C3CCOCC3)C2)CC1
InChIKey: XSDISIAXSICJFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.6, ALogP 3.58, HBA 5, HBD 0, PSA 58.02, QED 0.7
Compound (SMILES): CCOc1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2CCOCC2)CC3)cc1
InChIKey: ZZPRUFQKSMSCLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 515.7, ALogP 5.5, HBA 5, HBD 0, PSA 46.94, QED 0.44
Compound (SMILES): C[N+](C)(CCO)Cc1cn(CCCCn2c3ccccc3c3ccc4c(C=O)c[nH]c4c32)nn1.O=C([O-])C(F)(F)F
InChIKey: DEFUUVXPCRPGPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant His6-tagged PIM1 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 459.57, ALogP 3.73, HBA 6, HBD 2, PSA 88.73, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(-c3cccc(F)c3)c2)ccc1O
InChIKey: NPHUBJIPUKBQEX-CSKARUKUSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.37, ALogP 5.1, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cccc(-c2cccc(F)c2)c1
InChIKey: SJACMMVHHVYYGJ-FMIVXFBMSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 336.79, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1cccc(-c2cccc(F)c2)c1
InChIKey: SMEBACYFJVYSOY-ZHACJKMWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.24, ALogP 6.15, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccc(-c2cccc(F)c2)c1
InChIKey: YIUKFRHYUNQVET-OUKQBFOZSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 35280 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.37, ALogP 5.4, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-c3cccc(F)c3)c2)cc1
InChIKey: MHLYAWYXDHWOHK-JLHYYAGUSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 5.4, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-c3cccc(F)c3)c2)cc1OC
InChIKey: ZGMVZUWROYNMCN-PKNBQFBNSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 33440 nM (pChEMBL 4.480000019073486)
Descriptors: MW 362.4, ALogP 5.41, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc(-c3cccc(F)c3)c2)c1OC
InChIKey: QGXQHOMOKXDZKD-OUKQBFOZSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 24050 nM (pChEMBL 4.619999885559082)
Descriptors: MW 362.4, ALogP 5.41, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccccc1Br)c1cccc(-c2cccc(F)c2)c1
InChIKey: ZNMWLSSXFGFAST-VAWYXSNFSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.24, ALogP 6.15, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cccc(-c2cccc(F)c2)c1
InChIKey: FXAYJZGODVMTBS-FMIVXFBMSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.24, ALogP 6.15, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)c1ccc(F)cc1
InChIKey: AEYWERVVAPSYPT-YIXHJXPBSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.34, ALogP 5.53, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)c1ccc(O)cc1
InChIKey: PYWBYOLDXKFFPI-YIXHJXPBSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 318.35, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc1
InChIKey: GTTUIJHORHHRGN-YIXHJXPBSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.39, ALogP 4.98, HBA 3, HBD 1, PSA 52.32, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)c(-c3ccc(F)cc3)c2)cc1OC
InChIKey: CQVGIXMAEVEDRL-UUILKARUSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.45, ALogP 5.36, HBA 4, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc1OC
InChIKey: DVGQGVAFWKXCHR-QDEBKDIKSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.42, ALogP 4.99, HBA 4, HBD 1, PSA 61.55, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c(OC)c1
InChIKey: MAWUNNLYCHHGAM-KPKJPENVSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.42, ALogP 4.99, HBA 4, HBD 1, PSA 61.55, QED 0.37
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1
InChIKey: LZXNQKPQJDNXKK-IZZDOVSWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 377.42, ALogP 4.99, HBA 4, HBD 1, PSA 61.55, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1OC
InChIKey: KZNZFMMNNXGGFS-UKTHLTGXSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 377.42, ALogP 4.99, HBA 4, HBD 1, PSA 61.55, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)ccc1O
InChIKey: BEEJWWDEZJSKTK-WTDSWWLTSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.39, ALogP 4.69, HBA 4, HBD 2, PSA 72.55, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc(OC)c1OC
InChIKey: AXGFPSAMCXTLRQ-NYYWCZLTSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 407.44, ALogP 5, HBA 5, HBD 1, PSA 70.78, QED 0.34
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc(O)c(F)c2)cc1-c1ccc(F)cc1
InChIKey: QRXRLPUWMHZNSB-XLUWADSXSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.35, ALogP 4.82, HBA 3, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc(Br)c1O
InChIKey: LRAPGTFWAPOSNQ-XNWCZRBMSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.28, ALogP 5.45, HBA 4, HBD 2, PSA 72.55, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C=C/c3ccc(F)cc3)ccc2N)cc1OC
InChIKey: DXKMYWXHIOMEBQ-VZUCSPMQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 377.42, ALogP 4.99, HBA 4, HBD 1, PSA 61.55, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(OC)c(OC)c3)c2)c(OC)c1
InChIKey: UMLCDOGGQYLZNQ-YRNVUSSQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.48, ALogP 4.87, HBA 6, HBD 1, PSA 80.01, QED 0.32
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(OC)c(OC)c3)c2)c1
InChIKey: ADGORNBDNFUYSV-UXBLZVDNSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 419.48, ALogP 4.87, HBA 6, HBD 1, PSA 80.01, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C=C/c3cccc(OC)c3OC)ccc2N)cc1OC
InChIKey: YFSZYKXSYWZCBG-FMIVXFBMSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.48, ALogP 4.87, HBA 6, HBD 1, PSA 80.01, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N)cc1OC
InChIKey: RUARNOMTHBPSMP-UXBLZVDNSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.5, ALogP 4.87, HBA 7, HBD 1, PSA 89.24, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIKey: YKKLGUWECWKQPJ-JXMROGBWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.18, ALogP 4.35, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC
InChIKey: CIADKJFJYZARIL-SOFGYWHQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.21, ALogP 4.36, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1O
InChIKey: NDMIUEXMLAKNRS-FNORWQNLSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-c3ccc(F)cc3)c2)cc1
InChIKey: SCGPFZUSRNGSIC-VGOFMYFVSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 5.4, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-c3ccc(F)cc3)c2)cc1OC
InChIKey: GADBRQWLMLZXNW-WUXMJOGZSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.4, ALogP 5.41, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-c3cccc(F)c3)c2)cc1O
InChIKey: OGHLBZHCTZALMX-CSKARUKUSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 348.37, ALogP 5.1, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(-c3ccc(F)nc3)c2)cc1O
InChIKey: XWNDHNHOMCULNC-VMPITWQZSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-induced NF-kappaB p65 nuclear translocation in human A549 cells after 2 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.36, ALogP 4.5, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Br)CC3)nn2)c1
InChIKey: WXFQEONJOQLPLU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.31, ALogP 4.05, HBA 6, HBD 1, PSA 88.44, QED 0.62
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4I)CC3)nn2)c1
InChIKey: RZWTWXUTZXSMLZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.31, ALogP 3.89, HBA 6, HBD 1, PSA 88.44, QED 0.53
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)c(F)cc4Br)CC3)nn2)c1
InChIKey: GFXZMOOBBBEVIL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.29, ALogP 4.33, HBA 6, HBD 1, PSA 88.44, QED 0.53
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: SXCZVZBSIYFIES-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4c(F)cc(F)cc4Br)CC3)nn2)c1
InChIKey: WNRSVXZOLVGDGF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.29, ALogP 4.33, HBA 6, HBD 1, PSA 88.44, QED 0.57
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)n1
InChIKey: PTOHTFKIEXXAOA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.29, ALogP 3.58, HBA 7, HBD 1, PSA 101.33, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ccc(-c3cncc(-c4nnn[nH]4)c3)nn2)CC1
InChIKey: DLLMJHMAIDPLNQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 11018 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.44, ALogP 3.79, HBA 8, HBD 1, PSA 105.6, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)nc1
InChIKey: LWUCRQYELCMTGR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)Cc1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: QRBORTBSPFTFBT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.33, ALogP 4.12, HBA 6, HBD 1, PSA 88.44, QED 0.56
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIKey: XOUHTFHLCHSXCX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1
InChIKey: KEPSLZQTCUYSFZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIKey: STTTWRHBLPZGHA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.31, ALogP 4.79, HBA 5, HBD 1, PSA 75.55, QED 0.58
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1
InChIKey: ONJKSDCNRSWJLK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 472.31, ALogP 4.79, HBA 5, HBD 1, PSA 75.55, QED 0.58
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: LDBGXPILVWESEX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.29, ALogP 3.58, HBA 7, HBD 1, PSA 101.33, QED 0.6
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)cc2)c1
InChIKey: UJDDIXFVFNMICX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 8444 nM (pChEMBL 5.070000171661377)
Descriptors: MW 442.44, ALogP 5.51, HBA 4, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): COCCCN(C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1cccc2ccccc12
InChIKey: LLMJHJOMFAYVAN-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.56, ALogP 5.43, HBA 5, HBD 0, PSA 56.59, QED 0.25
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated notch signaling in HEK293 cells transfected with human APP Swedish and London mutation and Notch1 with truncated extracellular EGF repeat domain assessed as production of notch intracellular domain by MSD-based sandwich immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-OOZHPRAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: YMAZXVWZNQULOZ-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 430.51, ALogP 3.86, HBA 7, HBD 1, PSA 72.11, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: FHSGKNPVQHFIIM-YBFXNURJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 7164 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2F)ccc1-n1cnc(C)c1
InChIKey: WHTOUULQSYTABS-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 10052 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: FKWPGEGCJMMOCU-QAJFTPDKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 575.42, ALogP 5.05, HBA 5, HBD 4, PSA 116.34, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KMBAKONRJYHTSX-QAJFTPDKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 574.43, ALogP 5.01, HBA 5, HBD 4, PSA 122.13, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)C(C)(C)N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HHWAUSQFFUKNRI-BUXKBTBVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 487.39, ALogP 3.38, HBA 5, HBD 4, PSA 136.69, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cccc(C#N)c1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SBNJTQIIYNZCHX-BONVTDFDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 402.29, ALogP 3.49, HBA 4, HBD 3, PSA 107.59, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCC(C)(C)N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LOYJEEBYLAQGGE-GKVSMKOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.5, ALogP 5.65, HBA 4, HBD 4, PSA 95.83, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DNGAWUMPQLYJTP-TZPNTHKFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 552.51, ALogP 5.74, HBA 4, HBD 4, PSA 112.9, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: VAZZKCHOLHYDOP-NPGVVQFXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 467.4, ALogP 5.84, HBA 3, HBD 3, PSA 83.8, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DGAUWJOXOOBBNR-XOBRGWDASA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.37, ALogP 5.28, HBA 3, HBD 3, PSA 83.8, QED 0.37
Compound (SMILES): C[C@H](NC(=O)CCc1cccc(-c2ccccc2)c1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: BWXNICAUPURCGX-HNNXBMFYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 438.36, ALogP 6.35, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): C[C@H](NC(=O)CCc1ccc(-c2cccnc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KVTHAWQMYIIBJM-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.35, ALogP 5.74, HBA 3, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N[C@@H](CO)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: XALFXSBOGPCDTN-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.36, ALogP 5.32, HBA 3, HBD 3, PSA 78.01, QED 0.35
Compound (SMILES): CC(C)(NC(=O)CCc1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: QYDCQGASIHRXMM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 452.39, ALogP 6.52, HBA 2, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): C[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: XVMIXHGJLDCYQY-HNNXBMFYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.36, ALogP 6.35, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)NCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: VQGDSEAKEXVBEX-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.33, ALogP 5.79, HBA 2, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): Clc1cc2nc(-c3cccnc3NCCc3ccc(-c4ccccc4)cc3)[nH]c2cc1Cl
InChIKey: NBJADKABGDEAKF-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.38, ALogP 7.25, HBA 3, HBD 2, PSA 53.6, QED 0.28
Compound (SMILES): Clc1cc2nc(-c3cccnc3OCCc3ccc(-c4ccccc4)cc3)[nH]c2cc1Cl
InChIKey: UYJQBRGBNTZGJB-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.36, ALogP 7.22, HBA 3, HBD 1, PSA 50.8, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: RAQJISRNVVFGIU-NSOVKSMOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.56, ALogP 7.73, HBA 4, HBD 2, PSA 87.32, QED 0.24
Compound (SMILES): Fc1ccccc1-c1nc2ccc(C3(c4ccccc4)CC3)nc2s1
InChIKey: DCBBXRFSJCTLPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 346.43, ALogP 5.58, HBA 3, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): O=C(O)CNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: VENLOUUVGMBXRA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.51, ALogP 4.75, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: QZEFMXVLUXINLH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 5.28, HBA 4, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): O=C(O)CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: FQYFGWGKFYQDOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 418.49, ALogP 5.59, HBA 4, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): O=C(O)CCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: KOPIRZFQEIFTSN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.52, ALogP 5.98, HBA 4, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: JNRJINSDQQDNSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 488.65, ALogP 2.75, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C3CCOCC3)C2)CC1
InChIKey: KQPJRFXWAWUUTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 511.65, ALogP 2.89, HBA 8, HBD 0, PSA 89.67, QED 0.54
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
InChIKey: WQKRVODUOZJARR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.67
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
InChIKey: OINCQRGOMJVZHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.61, ALogP 2.86, HBA 6, HBD 0, PSA 71.85, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCOCC3)C2)CC1
InChIKey: IGBCISBWUNCTNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.55, ALogP 3.59, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): Cn1c2c(c3cc(C(=O)N4CCCCC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: AWPMNXJSXFCGSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.52, ALogP 3.34, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2.Cl
InChIKey: HAKNGBRWEMIEOT-RSAXXLAASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89