lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O
InChIKey: ZWIXEQBDJMFCMN-DHHNQDMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O
InChIKey: IHPKBGRMJNCAJW-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 510.64, ALogP 1.78, HBA 6, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CN1CCN(c2nc(N3CCCC3)c3cnn(C)c3n2)CC1
InChIKey: DFBFDRZHAVAEKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.4, ALogP 0.72, HBA 7, HBD 0, PSA 53.32, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: TUFREBLXGZQYFP-DJCWJLACSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 522.69, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: RUNJTEIQKHMZSW-ZOSUSCCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 506.65, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O
InChIKey: HVNSCQHWQRWMCW-GVXSCFBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 508.66, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: UKTFKKQZZNIQCZ-QIDJRYDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor by cell based assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.14, ALogP 3.36, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: UMRFQLWVRFCHER-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 574.64, ALogP 3.09, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): Cc1cc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)ccc1F
InChIKey: JUOIJNCKYQXFOF-BJYFBGGTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 552.69, ALogP 2.91, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: RDONEVHLXOBAHH-SCDRESIJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.67, ALogP 3.04, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: DQJXOEHBWVVKTL-MIUUGJTFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 508.66, ALogP 2.32, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: OCWFJYXMVLSTDO-OTEJSBPHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 534.75, ALogP 3.65, HBA 4, HBD 3, PSA 90.54, QED 0.56
Compound (SMILES): CC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1
InChIKey: SBGLLABFHQIDCY-XWMYMNJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O[C@@H](C)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WGYPAJVJMXQXTR-JQHOABPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: XBPLNMSLGBYKCW-UFKXBGGNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CHNMWUKSZIMHIX-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 789.94, ALogP 1.63, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ANGMCMXZFGHVPX-AKHKZFQHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 846.99, ALogP 0.74, HBA 8, HBD 11, PSA 294.96, QED 0.03
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: QIKIYIZHGOCQOO-UFPLGCMVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1069.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-RAEQEVBASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1601.84
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: FDPBRBMLLVILMV-WPWJWESQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1824.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: AOMUTEUZPCRNFD-HQZHZNCASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1562.8
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: DQDUAZXNONBSMT-WLKFGWJKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of Eu-NDP-alphaMSH from human MC5 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1785.09
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1
InChIKey: OYIFANMTBMLADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.4, ALogP 1.85, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Br)cc1
InChIKey: GYCNOVYYFXIBAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.29, ALogP 2.61, HBA 3, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1
InChIKey: RQOBYFAPGBKGME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.84, ALogP 2.5, HBA 3, HBD 1, PSA 72.63, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C#N)cc1
InChIKey: SNJLVOCGMPKNAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.41, ALogP 1.72, HBA 4, HBD 1, PSA 96.42, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1
InChIKey: WBFXCYPCNXSRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 336.39, ALogP 1.99, HBA 3, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1
InChIKey: CAKPDDSZJXLQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 332.43, ALogP 2.15, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1
InChIKey: IJYWXUCFDSNFDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc([N+](=O)[O-])cc1
InChIKey: NYMFGLSRLFYOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc(N)c1
InChIKey: OCNXPXPYVLZTMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
InChIKey: JXZKUKNAQZGWKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3ccccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: GCCLLOMNKKXXOF-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.55, ALogP 4.12, HBA 4, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)nc2c1
InChIKey: YYFIEQLEVGNNBQ-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.57, ALogP 4.13, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3cc(F)ccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZQYBOOXPGDXABH-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3ccccc3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: PSZITIHCSQMWAU-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.59, ALogP 4.63, HBA 4, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIKey: UCWXKESNYRGXEW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 504.61, ALogP 4.64, HBA 5, HBD 2, PSA 104.39, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3cccc(F)c3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: CIWFAULALHGEOR-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.58, ALogP 4.77, HBA 4, HBD 2, PSA 95.16, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc2ccccn12
InChIKey: BXZQUQFHFRDGNM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 5312 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)nc2ccccn12
InChIKey: XFNVPLOSLDZYGA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2389 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3ccc(-c4nc5ccccn5c4NC(C)(C)C)cc3)[nH]c2c1
InChIKey: DEFXWAXUKYOGRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccccc4[nH]3)c2)nc2ccccn12
InChIKey: RRIDTPCDKPIDBX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1
InChIKey: MCNAJLPLCULBOJ-MRXNPFEDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)nc2ccccn12
InChIKey: IHFCIYLSNBQPNH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4nc5ccccn5c4NC(C)(C)C)c3)[nH]c2c1
InChIKey: ISCVINRUZPXLTR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): c1cc(-c2cn3ccccc3n2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: GXKGMHZDCDTBEX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 310.36, ALogP 4.54, HBA 3, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: BUKQLTRSESWIRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 328.35, ALogP 4.68, HBA 3, HBD 1, PSA 45.98, QED 0.51
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: ZYBLHCIRPQDYGD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.39, ALogP 4.55, HBA 4, HBD 1, PSA 55.21, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1
InChIKey: HWDKGVNMSGILAJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by Michaelis-Menten equation
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.34, ALogP 4.82, HBA 3, HBD 1, PSA 45.98, QED 0.5
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OC(CO)CO
InChIKey: PCBJAZCBSUGJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at MF1 mouse brain CB1 receptor assessed as induction of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: OWRWLAMBCAEYGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at MF1 mouse brain CB1 receptor assessed as induction of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 494.71, ALogP 6.43, HBA 6, HBD 3, PSA 96.22, QED 0.13
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([19F])cc1)NO
InChIKey: LVPDNYLMHLHWBD-SOBICPSLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full-length HDAC3 using fluorophore conjugated substrate by fluorescence assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 282.31, ALogP 2.61, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-DEOSSOPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 0.949 nM (pChEMBL 9.020000457763672)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1
InChIKey: KFNXSASJRFOSHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.45, ALogP 2.23, HBA 6, HBD 1, PSA 113.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FRVJLOGJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
InChIKey: OEBCNNQIIONBQQ-FUOYASODSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.86, ALogP 3.69, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human B-lymphoblastoid cell microsomal CYP1A2 assessed as 7-ethoxyresorufin O-deethylation preincubated for 5 mins with substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: LCFXRSKBJWQHON-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE-delta (unknown origin) by time-resolved fluorescence anisotropic analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)CN)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ULKIEJUPHQMXQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 483.6, ALogP 0.48, HBA 11, HBD 2, PSA 139.62, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NOXQEXHGLFKCLC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.63, ALogP 0.87, HBA 11, HBD 2, PSA 139.62, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: IRYPRNBFNRSBFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.66, ALogP 1.26, HBA 11, HBD 2, PSA 139.62, QED 0.51
Compound (SMILES): Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QAXRQZQJYVJBCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.59, ALogP 0.51, HBA 11, HBD 2, PSA 133.83, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LKRMPKDNVLEEJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.64, ALogP 1.29, HBA 11, HBD 2, PSA 133.83, QED 0.51
Compound (SMILES): CCC(O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-AAFJCEBUSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-PYUWXLGESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-PYUWXLGESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-VYRBHSGPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: SCACHXWSWJBIHG-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: SCACHXWSWJBIHG-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: ZXFBTQCKAZQQFA-CNIJLMKKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.63, ALogP 6.68, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C
InChIKey: HEUHMWCGNUTYFR-SOVKOMHZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human Aurora-B using tetra(LRRWLSG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.64, ALogP 7.27, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IJNIQYINMSGIPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21
InChIKey: VGWOOKCYUNUQRH-HGHGUNKESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Macaca fascicularis
UniProt: B6F061
Assay: Antagonist activity at cynomolgus monkey MCHR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.55, ALogP 5.99, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IOUMBCGOXOKZAE-CLIYFGAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by dixon plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 650.69, ALogP 1.61, HBA 11, HBD 6, PSA 190.36, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIKey: IINJMWYMLCBENL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 1.96, HBA 7, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIKey: UKMNXWVOVNJJBT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 3.22, HBA 5, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCCCCCCCN1SCCC1=O
InChIKey: AVGVFDSUDIUXEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counting
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 215.36, ALogP 3.23, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CCCCCCCCn1sc2ccccc2c1=O
InChIKey: WVGPLHUTLSZSGX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat recombinant N-terminal his-tagged MAGL expressed in Escherichia coli DH5alpha assessed as 2-oleoylglycerol hydrolysis after 10 mins by LC/MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 263.41, ALogP 4.42, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cn1
InChIKey: CFYSRLSRJHAWDX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 659.85, ALogP 9.43, HBA 7, HBD 1, PSA 86.47, QED 0.14