lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QKMYYRKWTLURAF-JQWIXIFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.56, ALogP 1.45, HBA 10, HBD 1, PSA 176.21, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: NUUZIPNBPALDNV-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.36, ALogP 3.11, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(O[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: NUUZIPNBPALDNV-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 4666 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.36, ALogP 3.11, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(OCc2ccc(F)cc2)ncn1
InChIKey: ORAFRUSBDQFMFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.33, ALogP 2.49, HBA 7, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccccc2)ncn1
InChIKey: SQORTIXACHFWII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 317.36, ALogP 2.38, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)c1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: RDGMEFMTSARPKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.41, ALogP 2.8, HBA 7, HBD 1, PSA 85.23, QED 0.6
Compound (SMILES): CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: RFISBOUXKIOATP-QCZWPSDZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 532.53, ALogP 0.25, HBA 13, HBD 1, PSA 228.58, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(N2CCCCCC2)ncc1-c1cccc(Cl)c1Cl
InChIKey: FUXZIJOGIFWUHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.25, ALogP 6.45, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: INLYRLVAMGTAHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.26, ALogP 5.13, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: UAFSIKHSWNMFEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 392.33, ALogP 5.14, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1)N1CCOCC1
InChIKey: FNXATJYWFMMICK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP 4.91, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): N#Cc1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: AVPNMDVFDNULIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.26, ALogP 5.31, HBA 3, HBD 0, PSA 39.92, QED 0.74
Compound (SMILES): N#Cc1cc(N2CCCCCC2)ncc1-c1cccc(Cl)c1Cl
InChIKey: WMGKBTIYUNMURT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.26, ALogP 5.31, HBA 3, HBD 0, PSA 39.92, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: LKMBDOIEXUIQRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.25, ALogP 6.45, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: FLEORYUEILNRHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.52, ALogP 3.98, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCCC3)c3ccccc23)C1(C)C
InChIKey: LVQLXZWACOKCSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.55, ALogP 5.38, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCNCC3)c3ccccc23)C1(C)C
InChIKey: QORGRCFIZLWIDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.51, ALogP 3.41, HBA 4, HBD 1, PSA 37.27, QED 0.84
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCC(F)(F)F)c3ccccc23)C1(C)C
InChIKey: PEXYKZYTXIEEOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 351.41, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCO)c3ccccc23)C1(C)C
InChIKey: STILHVATXDOGFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 285.39, ALogP 3.5, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCO)c3ccccc23)C1(C)C
InChIKey: FLCAAEFYUCAUDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 299.41, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C
InChIKey: BXMCCNCBNXREJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccs3)c3ccccc23)C1(C)C
InChIKey: YWZNODBTGLYMLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3OCCO3)c3ccccc23)C1(C)C
InChIKey: OLJWQVYPTVQZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 327.42, ALogP 3.88, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(C(=O)CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: AQPCQPVLFFQSHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 4.96, HBA 4, HBD 0, PSA 48.3, QED 0.72
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: UKZQAPQRIDWZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.43, ALogP 4.44, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C
InChIKey: FLRZCGZOXGSCNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 313.44, ALogP 4.28, HBA 3, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C
InChIKey: BGFKVHMAXAORKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CN1CCN(CCn2cc(C(=O)C3C(C)(C)C3(C)C)c3ccccc32)CC1
InChIKey: SPACSAKNWLXMOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.54, ALogP 3.75, HBA 4, HBD 0, PSA 28.48, QED 0.75
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCNCC3)c3ccccc23)C1(C)C
InChIKey: NZGINBKPMKVRHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 4.9, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C
InChIKey: QFKHXFSKJAJGEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 354.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCCO)c3ccccc23)C1(C)C
InChIKey: AFWBYMXUEMOBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 327.47, ALogP 4.67, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RENOYULSYYKUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 299.41, ALogP 4.15, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccsc3)c3ccccc23)C1(C)C
InChIKey: KWTXZVBKQWNQBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCC1
InChIKey: NJWMGKNNXQPJKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.41, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: HMSJDERPEWZRIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.44, ALogP 3.35, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCC1
InChIKey: BKMZISGAQBQGPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 340.47, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ARYJPFLXYGJGJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 366.53, ALogP 5.51, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: HMOPMYJKQNREEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.59, ALogP 4.81, HBA 6, HBD 2, PSA 93.21, QED 0.4
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3nsc(Cl)n3)c3ccccc23)C1(C)C
InChIKey: MQXCAMSGAGAYKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.94, ALogP 5.25, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F
InChIKey: ACLHVQFTZBYNIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.38, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CN1CCC(CCn2cc(C(=O)C3C(C)(C)C3(C)C)c3ccccc32)CC1
InChIKey: RROKKCWHZJTZKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 5.24, HBA 3, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: PWHNQETUZBGJRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.52, ALogP 4.23, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccccn3)c3ccccc23)C1(C)C
InChIKey: BRJKUDRVPYJFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1
InChIKey: VFBDLAVMFPXUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.49, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): CC[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-WGSAOQKQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: BBFYMAXRHYOFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 366.29, ALogP 4.83, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CN1CCCC1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: LFTRETXSBJCGDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MOBWRRIAIHYXLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: WVHIAQROMOAWTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.51, ALogP 5.32, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: WBROYFRREDXBEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 363.5, ALogP 5.08, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MXYGYXJITVPIQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 313.44, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NIMZZWGHIZCSPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 343.54, ALogP 5.65, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccnc3)c3ccccc23)C1(C)C
InChIKey: VWRXGNJCEZNZLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccncc3)c3ccccc23)C1(C)C
InChIKey: VJRKAFPJRKTWQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC(C3)O1)C2
InChIKey: OMGBHSJGIZWCCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN)c3ccccc23)C1(C)C
InChIKey: QKJAICLUPJKFRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.4, ALogP 3.46, HBA 3, HBD 1, PSA 48.02, QED 0.87
Compound (SMILES): CN(C)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: YDYHNPCJDOAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.46, ALogP 4.07, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOC3)c3ccccc23)C1(C)C
InChIKey: RKJJVEGZZUFFPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 325.45, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3=O)c3ccccc23)C1(C)C
InChIKey: LSAOZBCBKOHDGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.48, ALogP 4.13, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3C(=O)CCC3=O)c3ccccc23)C1(C)C
InChIKey: AVPCNOHVEKLSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.46, ALogP 3.66, HBA 4, HBD 0, PSA 59.38, QED 0.6
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: BNAHRZBQOFOAKQ-MXVIHJGJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.55, ALogP 4.62, HBA 4, HBD 0, PSA 34.47, QED 0.68
Compound (SMILES): CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BKFRFHCIZQYHLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 283.42, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC(N)=O)c3ccccc23)C1(C)C
InChIKey: PAWWZSJHBLZQQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.41, ALogP 3.38, HBA 3, HBD 1, PSA 65.09, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIKey: KFVULQMXFMTEBH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.51, ALogP 5.48, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3)c3ccccc23)C1(C)C
InChIKey: MQPONNJJCYUNBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCC3)c3ccccc23)C1(C)C
InChIKey: MMUASABJIUTYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COC(=O)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ANOMNNUJQGKDNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 327.42, ALogP 4.07, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RRANDYHKXBZJMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 339.48, ALogP 5.27, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCn3cccc3)c3ccccc23)C1(C)C
InChIKey: MTQZKYPRMZHIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 334.46, ALogP 5.01, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): Cn1ccnc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BYPMRDDODQUEJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 349.48, ALogP 4.48, HBA 4, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CC(F)(F)C1(F)F
InChIKey: ZCNIUENUNVHIIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.37, ALogP 3.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CC1(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: HJXCSZMIFFJCCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.3, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: WHHNPKDWXUKGLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.44, ALogP 5.31, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 311.47, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1(C)C
InChIKey: MTSXZJMASRYJFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 331.46, ALogP 5.55, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIKey: SNHBDICPEUWKFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.56, ALogP 3.9, HBA 8, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UULHHVIKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: QCMYAVMNHSOOKW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 332.47, ALogP 5.37, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1
InChIKey: MKHUGLZLKVCOGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 505.63, ALogP 7, HBA 6, HBD 4, PSA 109.89, QED 0.19
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: KDPYXTRRUCHGKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 561.69, ALogP 7.76, HBA 6, HBD 4, PSA 112.97, QED 0.16
Compound (SMILES): c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: UVUFQEMGPJPSIS-SKBVVQJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 372.56, ALogP 5.9, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FUFRFLWNWBDQQA-BUOVLAQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.55, ALogP 4.69, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): Oc1cc2c(cc1C(O)CCCCC(O)c1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: WXOUBYSCCFVWLI-AZHDDYPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 737.08, ALogP 9.14, HBA 6, HBD 4, PSA 87.4, QED 0.17
Compound (SMILES): Oc1cc2c(cc1C(O)CCCCCCCCCCC(O)c1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: UFXAVXCMLJAXQF-XLINVPOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 821.24, ALogP 11.48, HBA 6, HBD 4, PSA 87.4, QED 0.12
Compound (SMILES): c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: WFGYABIAABXTFI-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.61, ALogP 6.16, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: XQGIJHKNYXVEPO-VXQMPNGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.58, ALogP 5.8, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: SUXXOTJQDOHOGI-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 416.61, ALogP 6.3, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GQWPDLSVCAIXST-WSMVQKIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.6, ALogP 5.47, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: FZOPTRUFUOFHSM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 338.52, ALogP 5.9, HBA 1, HBD 0, PSA 13.14, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M2 was determined
Measurement: Ki = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: ANRBPZIHUJJUFY-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 526.51, ALogP 6.76, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc13
InChIKey: PNKGWKXKIPIROR-BGWNEDDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.41, ALogP 5.62, HBA 2, HBD 2, PSA 44.37, QED 0.52
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NPYVOXBQYYFMIU-VXQMPNGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.48, ALogP 6.4, HBA 2, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: CHXGLJOIUDBPTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 333.43, ALogP 4.33, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc(N)cc34)c2)cc1
InChIKey: VOLXCNVOKHMTKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 505.63, ALogP 7, HBA 6, HBD 4, PSA 109.89, QED 0.19
Compound (SMILES): CCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FMPXAWVIKDQKEF-PWQGVFBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.74, ALogP 7.42, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JNWVOPIDONHTEO-DKRHUIDYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.5, ALogP 6.79, HBA 2, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): OCCCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HHNCJVQHWLEDNL-XZFDLDDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.76, ALogP 6.79, HBA 4, HBD 3, PSA 63.93, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: SASYVZQJYOBALW-DOCOXLHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 791.13, ALogP 8.31, HBA 6, HBD 4, PSA 105.14, QED 0.15
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-ZOLWKPHLSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: JXXVPNRGUCGAEU-WYMJOSIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 386.58, ALogP 6.29, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13
InChIKey: BPBSRBFSNMZXSP-YXJHDRRASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.4, ALogP 2.57, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UGKGYDQZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1
InChIKey: CWMPJFRIKZETON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.61, ALogP 7.32, HBA 7, HBD 3, PSA 127.01, QED 0.15
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CHHRPKMGZRRHBF-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JOAAHOIEFIBOCR-DFOKCWARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 536.76, ALogP 7.38, HBA 4, HBD 0, PSA 24.94, QED 0.28
Compound (SMILES): OCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FLYORQXPCWUWNO-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.5, ALogP 3.74, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CNCc2ccccc2)c(O)cc13
InChIKey: BGGKLNVUQJUZIE-QQKQFIJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.54, ALogP 4.37, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: CAAUAHMTZOTHGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 4.72, HBA 5, HBD 2, PSA 102.09, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QMJQHTTXRJIVJD-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.87, ALogP 5.38, HBA 5, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccccc34)c2)cc1
InChIKey: SRNCLFNWGMXJLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 490.61, ALogP 7.41, HBA 5, HBD 3, PSA 83.87, QED 0.24
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)c2c1
InChIKey: NOYDIAJXEFJPNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 561.69, ALogP 7.76, HBA 6, HBD 4, PSA 112.97, QED 0.16
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)Nc2ccc(I)cc2)cc13
InChIKey: YGDGBZQTGCWFHN-BGWNEDDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 502.4, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.54