lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: VGJPHIRIEBLYEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.6, ALogP 4.57, HBA 8, HBD 3, PSA 105.47, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(Oc2nc(NCC3CCOCC3)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c1
InChIKey: OECLKEUZAQNLIZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 555.64, ALogP 4.58, HBA 9, HBD 3, PSA 131.77, QED 0.27
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIKey: ZDGMFWPHMCSWIN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 534.57, ALogP 4.9, HBA 8, HBD 2, PSA 102.67, QED 0.33
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIKey: TXGCEDYNBXDZEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 515.59, ALogP 4.71, HBA 8, HBD 3, PSA 105.47, QED 0.31
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4F)nc23)ccc1C(=O)NC1CC1
InChIKey: IYIWFIKOGBBKHY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 515.59, ALogP 4.71, HBA 8, HBD 3, PSA 105.47, QED 0.31
Compound (SMILES): COCCNc1nc(Oc2ccccc2)nc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12
InChIKey: WAVXESKOKZLPJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.5, ALogP 3.53, HBA 8, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnn3c(NCCN4CCOCC4)nc(Oc4ccccc4)nc23)cc1
InChIKey: SUPPRUPSPZTWMR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.58, ALogP 3.22, HBA 9, HBD 2, PSA 105.91, QED 0.36
Compound (SMILES): Cc1cc(-c2cnn3c(NCCN4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIKey: AXOAXMLOAYRCNN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 549.58, ALogP 3.81, HBA 9, HBD 2, PSA 105.91, QED 0.32
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: RBYBMJQWPIDFRR-BGFZUJJISA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 3389.78
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: LLBLCDJVBVHYMQ-HNOBMSFMSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 3426.8
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: LLBLCDJVBVHYMQ-LZYMJWHJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3426.8
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JTYAPONJBKFTLM-IACZYNGRSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JTYAPONJBKFTLM-GKTGISPUSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: JGYBYURXXDHNTG-DNRQLTHCSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: IYRUJPHACRODJQ-PNUQDUAJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 3442.88
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: XIWMYTSMJXNDGG-PNUQDUAJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3436.84
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)n1cccn1
InChIKey: CLDQEQWTPFQNRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 272.69, ALogP 3.49, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)n1cccn1
InChIKey: UMUDWLIXPDQPBK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 283.24, ALogP 2.74, HBA 6, HBD 0, PSA 91.17, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)n1cccn1
InChIKey: HGHOBAJZQOYRHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 272.69, ALogP 3.49, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)n1cccn1
InChIKey: VBCKIIACYUVGHX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 272.69, ALogP 3.49, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)o1)n1cccn1
InChIKey: DLCZBUKYRXDHAL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.24, ALogP 2.97, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)n1cccn1
InChIKey: PLAOIABFBLVRHD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 256.24, ALogP 2.97, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)n1cccn1
InChIKey: QIQAVNWXJDJYRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 274.23, ALogP 3.11, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2c(F)cccc2F)o1)n1cccn1
InChIKey: VBJWDFQSWUPTNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 274.23, ALogP 3.11, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)n1cccn1
InChIKey: YJALQFQLYBFNTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 238.25, ALogP 2.83, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)n3cccn3)o2)cc1
InChIKey: UDNANJAMGXUVDY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 252.27, ALogP 3.14, HBA 4, HBD 0, PSA 48.03, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C(=O)n3cccn3)o2)cc1
InChIKey: SBBGODNLSAQSEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.27, ALogP 2.84, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)n1cccn1
InChIKey: KHMIVJXMWSQXOF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 283.24, ALogP 2.74, HBA 6, HBD 0, PSA 91.17, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccccc2F)o1)n1cccn1
InChIKey: UWDGCZQCYQWTFP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 256.24, ALogP 2.97, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)n1cncn1
InChIKey: FOEODFZFFKMYDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 273.68, ALogP 2.88, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)n1cncn1
InChIKey: PNZZRDRTKILTNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 284.23, ALogP 2.13, HBA 7, HBD 0, PSA 104.06, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)n1cncn1
InChIKey: ZSYSFTYLJQBULC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 273.68, ALogP 2.88, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)n1cncn1
InChIKey: PRSFAETWKHHJGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.68, ALogP 2.88, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)o1)n1cncn1
InChIKey: BHROGYMXJXQXBX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.22, ALogP 2.37, HBA 5, HBD 0, PSA 60.92, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)n1cncn1
InChIKey: BJROTJKSDPEZSX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 257.22, ALogP 2.37, HBA 5, HBD 0, PSA 60.92, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)n1cncn1
InChIKey: WVXDFOMEBDMOSL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 275.21, ALogP 2.5, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2c(F)cccc2F)o1)n1cncn1
InChIKey: WWEFTPPMRBEDFY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 275.21, ALogP 2.5, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)n1cncn1
InChIKey: XZQVWWKYYXMODQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.23, ALogP 2.23, HBA 5, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)n3cncn3)o2)cc1
InChIKey: GQGOFMQNEKOZBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 253.26, ALogP 2.54, HBA 5, HBD 0, PSA 60.92, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C(=O)n3cncn3)o2)cc1
InChIKey: HCRRLDQTRZEOHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.26, ALogP 2.24, HBA 6, HBD 0, PSA 70.15, QED 0.73
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: XIWMYTSMJXNDGG-DGWOXWAHSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3436.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JJEJAWLMBHVANV-YFLLNQOJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3471.28
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: LQHJLOURXHCSRK-YFLLNQOJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3471.28
Compound (SMILES): Cc1nc(Nc2nc(=O)cc(CSc3nnnn3-c3ccccc3)[nH]2)nc2ccccc12
InChIKey: BPNPOVCTXJWVNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of PRC2 EZH2 sub unit (unknown origin) assessed as inhibition of SAM-mediated methyl transfer process preincubated for 15 mins followed by addition of H3K27me and [3H]SAM as substrate measured after 90 mins by radioactive methylation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 443.5, ALogP 3.03, HBA 10, HBD 2, PSA 127.16, QED 0.38
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ASZIDYXNKKAYAC-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor in guniea pig brain membranes incubated for 2 hrs
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 653.83, ALogP -0.24, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMQDSJQOQLDSQQ-BPXGVECKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor in guniea pig brain membranes incubated for 2 hrs
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 653.83, ALogP -0.29, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DUCKWYWYGJQFPA-FKWFRFQNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor in guniea pig brain membranes incubated for 2 hrs
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 667.86, ALogP 0.27, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OQAPMWFSUGSEEU-FKWFRFQNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor in guniea pig brain membranes incubated for 2 hrs
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 667.86, ALogP -0.04, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: CVCZTCQKWXSBEB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1S(N)(=O)=O
InChIKey: WRPRILPPRKQRTC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.37, ALogP 1.68, HBA 6, HBD 3, PSA 161.08, QED 0.46
Compound (SMILES): NC(=O)Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIKey: FJBHFPRURAMZGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.31, ALogP 1.84, HBA 3, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CC2)c1)c1n[nH]c2ccccc12
InChIKey: UNCFGGSJQWKFEZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 102600 nM (pChEMBL 3.990000009536743)
Descriptors: MW 320.35, ALogP 3.16, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: XPGDXPVWLIGXKL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.37, ALogP 2.19, HBA 4, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIKey: HNBPWEIBJASQNQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.35, ALogP 2.22, HBA 4, HBD 2, PSA 91.92, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1NS(C)(=O)=O
InChIKey: WWUPMPQGAXBSTH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 344.4, ALogP 2.5, HBA 4, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): CS(=O)(=O)Cc1cc(NC(=O)c2n[nH]c3ccccc23)ccc1Cl
InChIKey: PGSIAWUUBKYFEJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.83, ALogP 3.01, HBA 4, HBD 2, PSA 91.92, QED 0.74
Compound (SMILES): CCc1nnc(-c2cccc(NC(=O)c3n[nH]c4ccccc34)c2)o1
InChIKey: BKMZQPAQCKPVJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 333.35, ALogP 3.43, HBA 5, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccccc12
InChIKey: JKJNSTCWVMWRJH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 295.3, ALogP 2.59, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): Cc1cc2cc(NC(=O)c3n[nH]c4ccccc34)ccc2[nH]1
InChIKey: MUDFVAWDEODKKM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 290.33, ALogP 3.6, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): NC(=O)Cc1csc(NC(=O)c2n[nH]c3ccccc23)n1
InChIKey: PEAAPKYFTMXNKV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.33, ALogP 1.3, HBA 5, HBD 3, PSA 113.76, QED 0.67
Compound (SMILES): O=C(Nc1n[nH]c2cccc(F)c12)c1ccc2c(c1)CCO2
InChIKey: OPCGECYPGWHOSE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillation counting based radioactive filter binding assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 297.29, ALogP 2.89, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: TXOGTKOWCWPPTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-resiniferatoxin from human TRPV1 expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 530.59, ALogP 4.31, HBA 5, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): Cc1cc(C2C=CN=CN2)c(C)s1.Cl
InChIKey: ZOWXAGKEABVIBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam 1-hydroxylation/testosterone 6beta-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.29, ALogP 2.55, HBA 3, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): Cn1nnc2cc(C(CC(=O)O)c3ccc(Cl)cc3)ccc21
InChIKey: LCHKWRPFWJXZAW-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 315.76, ALogP 3.23, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O
InChIKey: USDLDJOPUXHGLC-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.92, ALogP 2.62, HBA 6, HBD 1, PSA 105.39, QED 0.61
Compound (SMILES): CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: NICLDNFOUWEYPY-FQEVSTJZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 498.99, ALogP 4.05, HBA 6, HBD 1, PSA 105.39, QED 0.39
Compound (SMILES): COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: PRQMKRLJXVSCOO-IEYWDGSESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus main proteinase 3C-like protease
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 577.55, ALogP -6.98, HBA 11, HBD 11, PSA 329.67, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: YPLMJGYIHYVAIE-MPNIINQASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS coronavirus main proteinase 3C-like protease
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 618.64, ALogP -3.94, HBA 10, HBD 10, PSA 303.65, QED 0.06
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cccs3)c(=O)oc12
InChIKey: VGSDCEVPGWAXIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cccs3)c(=O)oc2c1OC(C)=O
InChIKey: NHWFVDMRQLZZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3ccsc3)c(=O)oc12
InChIKey: IHEVHQDZYZLBAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccsc3)c(=O)oc2c1OC(C)=O
InChIKey: FQGSKTPWBHTQOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cc(Br)cs3)c(=O)oc12
InChIKey: QMHMYYLBSQKXCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.2, ALogP 4.21, HBA 5, HBD 0, PSA 56.51, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cc(Br)cs3)c(=O)oc2c1OC(C)=O
InChIKey: VWOFSTTXFKJPBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.24, ALogP 4.13, HBA 7, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cccs1
InChIKey: YAINDFNMSXHRIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cccs1
InChIKey: MKXQMJFSUSXQFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 9980 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccsc1
InChIKey: HIUJMZWLVFIVJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccsc1
InChIKey: CEWHBCRJKOTHHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cc(Br)cs1
InChIKey: YVWXBLHWDHRVAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.17, ALogP 3.99, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cc(Br)cs1
InChIKey: RYADCYDDECPVPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cells
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 339.17, ALogP 3.7, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: QZASKHLJKPWQNZ-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O
InChIKey: FLRQOKAPWITTOB-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 408.5, ALogP 3.41, HBA 5, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: VZJFAHDTAWHAFE-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.51, ALogP 3.51, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: HMOJPBIILUMBQG-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.43, ALogP 2.89, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BJTRTWWJDTXIIU-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 338.43, ALogP 3.62, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: YEDUDGICXOQVPZ-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 354.88, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: JYXFQRKGDWQFBM-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 365.43, ALogP 3.39, HBA 4, HBD 1, PSA 75.48, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIKey: MLVPIUSEQXVGRL-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 396.49, ALogP 3.2, HBA 5, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: MDBSJGXOQHYGEI-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: ARNJIILWEVFCOO-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIKey: GXZHJSKUOGHRTO-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.54, ALogP 3.84, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UHIDUYIMHIAFLH-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UFQJPMAHMNYIOA-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.49, ALogP 3.53, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YAWVNBSVSGFOGD-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IPNCANNCIDZOHY-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.49, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O
InChIKey: CEOUELPNODHWPJ-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.55, ALogP 4.05, HBA 5, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: KEKBOEROTGNXGK-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 408.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: XIIIMLKJDCQWEW-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 378.52, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.7