lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cccc(F)c3o2)c1)C(=O)O
InChIKey: QZIOAMSWWCXMEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(C(F)(F)F)ccc3o2)c1)C(=O)O
InChIKey: UEIIYFVXACDRDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.53, ALogP 6.56, HBA 6, HBD 1, PSA 85.03, QED 0.21
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(C)ccc3o2)c1)C(=O)O
InChIKey: JHVLXXITSNQNAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.56, ALogP 5.85, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc4c(cc3o2)OCO4)c1)C(=O)O
InChIKey: ZJHMLHBLYRTTLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.54, ALogP 5.27, HBA 8, HBD 1, PSA 103.49, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3c(O)cccc3o2)c1)C(=O)O
InChIKey: QCHORGPKCWHJRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(CCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)cc2-c2ccncc2)cc1
InChIKey: KGBHHIGLNKFVHZ-NDEPHWFRSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 539.68, ALogP 4.86, HBA 6, HBD 3, PSA 123.13, QED 0.23
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(O)ccc3o2)c1)C(=O)O
InChIKey: JBQAOPUCDXXIEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc3c(c2)OCO3)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: LJUBGDUGJBRUJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.54, ALogP 5.27, HBA 8, HBD 1, PSA 103.49, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: DFSUAAZDVIJKSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.53, ALogP 5.45, HBA 8, HBD 1, PSA 128.17, QED 0.14
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(S(=O)(=O)OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: KBKQUIVIGOHHPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.62, ALogP 4.88, HBA 9, HBD 1, PSA 128.4, QED 0.17
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SXMIDYNDXXPCOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.56, ALogP 5.85, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2C)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: NPCOVXRHNOWSPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.58, ALogP 6.16, HBA 6, HBD 1, PSA 85.03, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)c(C)c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ISWHVEGYYPFJDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.58, ALogP 6.16, HBA 6, HBD 1, PSA 85.03, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2F)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: HGYFWXHSYVRIOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.51, ALogP 5.82, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)c(F)c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: MPBHLZVPTIMFPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.51, ALogP 5.82, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(O)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: CHQISOITIMKMGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-tagged PPARdelta (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: GFOAZWUAIWJRDD-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 320.44, ALogP 4.48, HBA 3, HBD 0, PSA 36.26, QED 0.74
Compound (SMILES): C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCCCC1
InChIKey: TWJSDUFYUPMDGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 310.49, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1
InChIKey: LOTXDFZYMSSJRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 326.44, ALogP 5.02, HBA 2, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCC4CCNC4)ccc3c2)cc1
InChIKey: ASDHDZRREGFVSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.44, ALogP 4.92, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): CC[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: TUQVPFOSCLENLF-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4[nH]ncc4c3)c12
InChIKey: YZSXZMHGIYILFK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.29, ALogP 2.66, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: UXFJZTSGDOCCSL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.83, ALogP 5.15, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: QUMXZLSLZVWESB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.42, ALogP 4.18, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12
InChIKey: XWOBYUGXRJUXJF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.41, ALogP 3.57, HBA 7, HBD 1, PSA 72.93, QED 0.53
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccnc4)c3)c12
InChIKey: OSNPLDLPFDTALJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.41, ALogP 3.57, HBA 7, HBD 1, PSA 72.93, QED 0.53
Compound (SMILES): OCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: MYVUJYZUPJWAOE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.41, ALogP 3.5, HBA 7, HBD 2, PSA 80.27, QED 0.48
Compound (SMILES): COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: JJHHXMMEZIIKRB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.43, ALogP 4.16, HBA 7, HBD 1, PSA 69.27, QED 0.46
Compound (SMILES): COCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: RSIUAJHRAOKMFS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.49, ALogP 4.17, HBA 8, HBD 1, PSA 78.5, QED 0.34
Compound (SMILES): O=C(O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: QKLWVDQKXUTTEU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.44, ALogP 3.61, HBA 8, HBD 2, PSA 106.57, QED 0.37
Compound (SMILES): COC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: AYUJWVQYAUDNQZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.47, ALogP 3.7, HBA 9, HBD 1, PSA 95.57, QED 0.35
Compound (SMILES): NC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: MEHRBVQTOVMMDP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.46, ALogP 3.01, HBA 8, HBD 2, PSA 112.36, QED 0.38
Compound (SMILES): NCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: JFPGALAHAHQULC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.48, ALogP 3.49, HBA 8, HBD 2, PSA 95.29, QED 0.37
Compound (SMILES): NCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: IGODIYJKZLOCRX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.5, ALogP 3.88, HBA 8, HBD 2, PSA 95.29, QED 0.33
Compound (SMILES): NCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: MRDZXMOZCRVRBY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.53, ALogP 4.27, HBA 8, HBD 2, PSA 95.29, QED 0.3
Compound (SMILES): CN(C)CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: NKAFAOZJYRUFSQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 473.56, ALogP 4.48, HBA 8, HBD 1, PSA 72.51, QED 0.3
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC6CCNCC6)c45)ccc32)c1
InChIKey: FHXTXHDRGUEYSH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.54, ALogP 4.28, HBA 8, HBD 2, PSA 81.3, QED 0.37
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCNCC6)c45)ccc32)c1
InChIKey: TVMGXFANDKLGPL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.57, ALogP 4.53, HBA 8, HBD 2, PSA 81.3, QED 0.34
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CCCNC6)c45)ccc32)c1
InChIKey: APCFVCIEZAMJBU-FQEVSTJZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.57, ALogP 4.53, HBA 8, HBD 2, PSA 81.3, QED 0.34
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-QHCPKHFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-HSZRJFAPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6COCCN6)c45)ccc32)c1
InChIKey: VLYYUZFBTALINK-QHCPKHFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CNCCOC6)c45)ccc32)c1
InChIKey: QIHGEXNGPGTFID-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.57, ALogP 3.76, HBA 9, HBD 2, PSA 90.53, QED 0.33
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)cc2Cl)c1
InChIKey: AXXNPLIUJGQSAQ-NRFANRHFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 497.96, ALogP 4.35, HBA 8, HBD 2, PSA 81.94, QED 0.36
Compound (SMILES): c1ccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)nc1
InChIKey: GZOONDSECSSONX-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.54, ALogP 2.77, HBA 10, HBD 2, PSA 103.42, QED 0.36
Compound (SMILES): c1cncc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: QGTJGYUQPVBUGS-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.54, ALogP 2.77, HBA 10, HBD 2, PSA 103.42, QED 0.36
Compound (SMILES): C[C@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: CJHNARCORXPMOD-DVECYGJZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.58, ALogP 3.94, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): C[C@@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: CJHNARCORXPMOD-CYFREDJKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 483.58, ALogP 3.94, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): C[C@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: SGYAQGSCPQGXLC-KOSHJBKYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.57, ALogP 4.08, HBA 9, HBD 2, PSA 90.53, QED 0.33
Compound (SMILES): C[C@@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: SGYAQGSCPQGXLC-UUOWRZLLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 501.57, ALogP 4.08, HBA 9, HBD 2, PSA 90.53, QED 0.33
Compound (SMILES): CC(C)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JITCFZZJUPHBRG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 368.52, ALogP 6.04, HBA 2, HBD 0, PSA 27.03, QED 0.55
Compound (SMILES): CC(C)CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: RHFSRDCQLJSCGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.55, ALogP 6.43, HBA 2, HBD 0, PSA 27.03, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1
InChIKey: CDUGTNJEBHPKQS-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 358.46, ALogP 5.35, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CNCC(O)c3ccccc3)sc21
InChIKey: RSGBQWPTYLNRRB-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 482.01, ALogP 4.01, HBA 6, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2ccc3cc(-c4ccc(C#N)cc4)ccc3c2)C1
InChIKey: OSFQTGQOBLQGDK-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.51, ALogP 4.56, HBA 3, HBD 0, PSA 30.27, QED 0.66
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccc1
InChIKey: ROOZBWRQVMVZNG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CC[C@@H](O)C4)ccc3c2)cc1
InChIKey: YHMZHAITUOKJPI-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 342.44, ALogP 3.99, HBA 3, HBD 1, PSA 47.26, QED 0.78
Compound (SMILES): C[C@@H]1CCCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: ZXKMLLOCABBRCL-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.59
Compound (SMILES): CCN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccc1
InChIKey: OQCZUSLRQQWAJG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.06, ALogP 4.74, HBA 6, HBD 2, PSA 74.57, QED 0.34
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cs1
InChIKey: ZYESTBRTKPGMTF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1sccc1C
InChIKey: HKRHEFYVMVBQCG-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)co1
InChIKey: SENJTLMDCKVBAA-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(CCO)CC(O)c3ccccc3)sc21
InChIKey: RHRRPHKHOWQFCO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.06, ALogP 3.71, HBA 7, HBD 3, PSA 94.8, QED 0.29
Compound (SMILES): CCc1ccoc1[C@@H](CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: MCQSWTLKUIEWQM-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.46, ALogP 3.15, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CC(C)N(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccc1
InChIKey: VZWZQSHHQNIRAG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 524.09, ALogP 5.13, HBA 6, HBD 2, PSA 74.57, QED 0.32
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(CC(O)c3ccccc3)C3CC3)sc21
InChIKey: JOXITBXJHYNRGO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522.07, ALogP 4.88, HBA 6, HBD 2, PSA 74.57, QED 0.33
Compound (SMILES): CCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: WDHCGTYXANMGHV-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.46, ALogP 3.15, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1ccccc1
InChIKey: ROOZBWRQVMVZNG-HSZRJFAPSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@H](O)c1ccccc1
InChIKey: ROOZBWRQVMVZNG-QHCPKHFHSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccc(O)cc1
InChIKey: MPOUGMGHBDTSGY-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.03, ALogP 4.05, HBA 7, HBD 3, PSA 94.8, QED 0.33
Compound (SMILES): CCCCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: DYCPTIVMRFRWPY-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.51, ALogP 3.93, HBA 7, HBD 3, PSA 111.88, QED 0.32
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(CCCCN2CCOCC2)co1
InChIKey: GOXKLDRNSZHYPN-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.62, ALogP 3.24, HBA 9, HBD 3, PSA 124.35, QED 0.19
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
InChIKey: DGKQQEVYYPCMNE-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 425.49, ALogP 3.71, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CCC(C)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: QIFFSXAXKXBABE-FQNRMIAFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.51, ALogP 4.1, HBA 7, HBD 3, PSA 111.88, QED 0.34
Compound (SMILES): CN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: UKTQGMPJPKODML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 300.41, ALogP 4.48, HBA 2, HBD 0, PSA 27.03, QED 0.71
Compound (SMILES): CCN(CC)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JPXFWLSXGHUHRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CCCN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: KRDQHOLRLXIUJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CCC(CC)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: SHHCDMLDQIVBPV-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.54, ALogP 4.49, HBA 7, HBD 3, PSA 111.88, QED 0.31
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c2s1)CC(O)c1ccc(F)cc1
InChIKey: MXMYSZAOCNDKMW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.57, ALogP 3.97, HBA 6, HBD 2, PSA 74.57, QED 0.39
Compound (SMILES): CN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)(C)C
InChIKey: SUSQCVBERBTURJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)CC(O)c1ccc(F)cc1
InChIKey: HERDFPNBNDQOTJ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 514.02, ALogP 4.49, HBA 6, HBD 2, PSA 74.57, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)(C)C)co1
InChIKey: DCVPTCRKYYMBDG-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.51, ALogP 3.89, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)CC(O)c1ccccn1
InChIKey: TUOXSRSZGSCDAC-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.02, ALogP 3.74, HBA 7, HBD 2, PSA 87.46, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C2CCCC2)co1
InChIKey: JYHUHCFVWDEFFY-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.52, ALogP 4.25, HBA 7, HBD 3, PSA 111.88, QED 0.35
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)CC(O)c1cccnc1
InChIKey: RAFLOELWWHKANY-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.02, ALogP 3.74, HBA 7, HBD 2, PSA 87.46, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C2CCCCC2)co1
InChIKey: PYRYGTVIJGRYHE-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.55, ALogP 4.64, HBA 7, HBD 3, PSA 111.88, QED 0.33
Compound (SMILES): CCN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)C
InChIKey: NFNZDEVHQMJVQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccncc1
InChIKey: FFPAUCUAJOMJMK-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.02, ALogP 3.74, HBA 7, HBD 2, PSA 87.46, QED 0.39
Compound (SMILES): CNC(O)Cc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: PTLOGEFRWHLLST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 302.38, ALogP 3.46, HBA 3, HBD 2, PSA 56.05, QED 0.73
Compound (SMILES): CC(C)c1coc([C@@H](C)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: FPOWMMYKRZVTRO-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.46, ALogP 3.32, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccco1
InChIKey: HOSDBHAVOLMYOG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.99, ALogP 3.94, HBA 7, HBD 2, PSA 87.71, QED 0.39
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccoc1
InChIKey: WKTVTQHFAIYTTK-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.99, ALogP 3.94, HBA 7, HBD 2, PSA 87.71, QED 0.39
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1
InChIKey: UYLPYMZAFWHRJL-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.51, ALogP 3.96, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1cc2ccccc2o1
InChIKey: WQNORAHNWIBJOX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.05, ALogP 5.1, HBA 7, HBD 2, PSA 87.71, QED 0.29
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1
InChIKey: WRZQOIBQWPDIJN-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.5, ALogP 3.71, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccc2ccccc2n1
InChIKey: SOBNSMKVKLKCQJ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.08, ALogP 4.9, HBA 7, HBD 2, PSA 87.46, QED 0.29
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)c1
InChIKey: BRNMYMQVVHGBOR-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 4.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)c1
InChIKey: VVCVHUHCUBCBGN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.43, ALogP 3.87, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1cccs1
InChIKey: XJFZWKKOFCPKBD-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 502.06, ALogP 4.41, HBA 7, HBD 2, PSA 74.57, QED 0.37
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1cccc(C#N)c1
InChIKey: HBEJHAUYAXENEH-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 521.04, ALogP 4.22, HBA 7, HBD 2, PSA 98.36, QED 0.36
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccc(C#N)cc1
InChIKey: ADJLHJNJHATWAI-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 521.04, ALogP 4.22, HBA 7, HBD 2, PSA 98.36, QED 0.36
Compound (SMILES): COc1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1COC[C@@H]1CNCCO1
InChIKey: RKYBUDCAJWXFQO-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.57, ALogP 3.52, HBA 10, HBD 2, PSA 99.76, QED 0.31
Compound (SMILES): COc1cccc(C(O)CN(C)Cc2cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn(C)c3s2)c1
InChIKey: DGKPIAWUVWGZNL-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.06, ALogP 4.36, HBA 7, HBD 2, PSA 83.8, QED 0.34