lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCCC2
InChIKey: HTFLUZNOSRBKDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.54, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: RCNVLPYVUMMOKT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.51, ALogP 4.04, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-OAQYLSRUSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: QTBRDMNOZGAPAG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.54, ALogP 3.35, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccsc3)nn2)CC1
InChIKey: YUOGITYDNCIOEO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.56, ALogP 3.41, HBA 7, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: BOFBXHXQNKHAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.55, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIKey: MUHICHNUYXZQMZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 482.51, ALogP 4.04, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccc(F)cc3)CC2)nn1
InChIKey: RSPGODWWHKNLIZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 448.5, ALogP 3.18, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccn3)nn2)CC1
InChIKey: UVBXNVJUKVHGQV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: CNDQSCXSSCTHKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 366.53, ALogP 3.9, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIKey: MPUBOOZTCLFQDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.57, ALogP 2.1, HBA 5, HBD 1, PSA 100.62, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: PSOBORQSDNHBBG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.53, ALogP 3.05, HBA 7, HBD 2, PSA 104.65, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3F)nn2)CC1
InChIKey: GNPRRBLFZQIRCI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CC[C@H](O)C2)c1
InChIKey: OOUPVYXHLAIXAB-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.5, ALogP 2.43, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: TVSDBYTZFAQONZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.49, ALogP 3.43, HBA 5, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NCC2CC2)c1
InChIKey: MHRHURBQZMUUAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 352.5, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DVUOOXZFSLIMAG-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.9, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.67
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: WBULXKBWHYGHMK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.51, ALogP 4.06, HBA 6, HBD 2, PSA 95.42, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: KUWKSBLXZVHOLM-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.96, ALogP 5.05, HBA 4, HBD 0, PSA 64.41, QED 0.57
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIKey: GTAOGLKFEWOPTJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.5, ALogP 3.94, HBA 7, HBD 2, PSA 104.65, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccnc3)nn2)CC1
InChIKey: OJLASFAHNJPVLA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccs3)nn2)CC1
InChIKey: DXJDBXBFXWUNBP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.56, ALogP 3.41, HBA 7, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: YFCOZFVKDGNSQY-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.96, ALogP 5.05, HBA 4, HBD 0, PSA 64.41, QED 0.55
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2CO)c1
InChIKey: QXAOYNQWYDNRAL-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.53, ALogP 2.82, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: MICGRTLHXGYMDR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.52, ALogP 4.64, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccncc3)nn2)CC1
InChIKey: DLPFHBFBUBWLBM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: GIRSNKRRSYXJKZ-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 471.93, ALogP 4.66, HBA 4, HBD 0, PSA 64.41, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCSC2)c1
InChIKey: UAKWVTSOSZTVCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 370.54, ALogP 3.37, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)nn1
InChIKey: IDPZZOYWDBJFMQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.51, ALogP 3.04, HBA 6, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCC2
InChIKey: HWFCLBPSZFIZHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.51, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GRVIRAHUADMZRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 366.53, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccc(F)c3)nn2)CC1
InChIKey: GTXTVLCIXHWSIV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CC(C)CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DPXITRVBJLQXDO-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.99, ALogP 5.3, HBA 4, HBD 0, PSA 64.41, QED 0.52
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: PSCZYTUSQHDICG-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 387.84, ALogP 4.2, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: RSLXSKBLDYLVTA-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.91, ALogP 4.54, HBA 3, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: LPNFSDSLOPBCHK-KSSFIOAISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.88, ALogP 4.22, HBA 4, HBD 1, PSA 67.57, QED 0.74
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: FRPRDXYTPMUZFL-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.88, ALogP 5.25, HBA 3, HBD 0, PSA 47.34, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: ZHVWBUHPSWVAML-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.91, ALogP 3.25, HBA 4, HBD 0, PSA 64.41, QED 0.79
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIKey: WEGADTMKEWZTLK-JXFKEZNVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.91, ALogP 3.51, HBA 4, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): CCOC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: QYUYFOWGNPQAJW-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.9, ALogP 4.9, HBA 4, HBD 0, PSA 56.57, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MLRFDIZASVKYGN-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.9, ALogP 4.68, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: WIJJCLHTLMPDEH-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.88, ALogP 4.37, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIKey: OLYSPLGWDSKWNE-YWZLYKJASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.9, ALogP 3.65, HBA 4, HBD 1, PSA 67.57, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIKey: OGUUDCBPGBXZHI-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.8, ALogP 4.01, HBA 4, HBD 0, PSA 64.41, QED 0.66
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: CMZXSMVOPYKKIR-UGSOOPFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 452.77, ALogP 4.51, HBA 4, HBD 1, PSA 67.57, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C#N)c2ccc(C#N)c(Cl)c2)C1
InChIKey: VULXLZZXKAOWKQ-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.92, ALogP 3.12, HBA 5, HBD 0, PSA 88.2, QED 0.75
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIKey: OTRAFCFYTZJLKH-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.94, ALogP 3.56, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)OC(C)C)C1
InChIKey: GQWYUVJFOCQPDO-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.92, ALogP 5.29, HBA 4, HBD 0, PSA 56.57, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: WWMZDVNNRCLYSM-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.9, ALogP 3.39, HBA 4, HBD 0, PSA 64.41, QED 0.76
Compound (SMILES): CC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: IMKBAQWLEDSCAP-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.9, ALogP 5.49, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: ITCRYTWKRKCGDZ-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 436.77, ALogP 5.54, HBA 3, HBD 0, PSA 47.34, QED 0.62
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: RHIRAZNYICWNFG-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.85, ALogP 4.06, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: NVOCQOGZMRFZMI-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 404.3, ALogP 4.71, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: FKSOCJRHXHEXDT-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 405.83, ALogP 4.34, HBA 4, HBD 0, PSA 56.57, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: OIANLDXMUCMGOG-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.93, ALogP 5.88, HBA 3, HBD 0, PSA 47.34, QED 0.57
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: UOPVVQWLFUUMSP-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.87, ALogP 4.51, HBA 4, HBD 0, PSA 56.57, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: GOHKIDSTSAUHCB-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.35, ALogP 3.91, HBA 4, HBD 0, PSA 64.41, QED 0.73
Compound (SMILES): CC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: JRMYTEMFHGPYNN-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.85, ALogP 4.86, HBA 3, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: JKKYDDVIHYJRRB-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.85, ALogP 5.08, HBA 4, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MNKMBYRMJVXBPK-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 446.78, ALogP 4.99, HBA 3, HBD 0, PSA 47.34, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)cn1
InChIKey: OEKPVDAQJATZGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.59, ALogP 3.28, HBA 10, HBD 1, PSA 101.66, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: NXFHEWHRZWCTEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: WRDKHOAPBRCYSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.48, ALogP 1.75, HBA 8, HBD 2, PSA 88.33, QED 0.7
Compound (SMILES): CC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIKey: UVWTVDFYOPDZJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 436.52, ALogP 2.01, HBA 8, HBD 1, PSA 96.61, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)n2nc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1OC
InChIKey: VUKYWEMGKPJSJA-IVYBTYKASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.86, HBA 5, HBD 0, PSA 53.35, QED 0.78
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: PKXVBXQWZXYOGL-XCUIMDOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 4.49, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: RAEXFDVJMFJGFO-WXVPVVBVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc(S(N)(=O)=O)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: PUTFWTSPTVZYFR-WXVPVVBVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 371.46, ALogP 2.49, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: RAIDYGQDVPGIRK-NYBJAGPHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.46, ALogP 2.49, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JDGFLFBQAWOEJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as stimulation of GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.25, ALogP 6.6, HBA 4, HBD 1, PSA 70.71, QED 0.3
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: VENODDRXHDEEEG-XEDXNJDHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.52, ALogP 3.51, HBA 4, HBD 2, PSA 95.99, QED 0.79
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1ccccc1
InChIKey: AZYGPVIFZHZTAH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 347.46, ALogP 3.82, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1cc(F)cc(F)c1
InChIKey: QUKQOEWZOAXBOR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.44, ALogP 4.1, HBA 3, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCCO1
InChIKey: DWDSPZQJZVOFAW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.46, ALogP 2.8, HBA 4, HBD 1, PSA 67.92, QED 0.92
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCO
InChIKey: DOBKRHKXKDKCIU-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 315.42, ALogP 2, HBA 4, HBD 2, PSA 78.92, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C
InChIKey: PUQFGUSERAJQFU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.39, ALogP 3.98, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): COCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: TXHZITANBAJZEM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.34, ALogP 2.93, HBA 7, HBD 2, PSA 97.39, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CO
InChIKey: SGGATSCESGSKQF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 412.31, ALogP 2.28, HBA 7, HBD 3, PSA 108.39, QED 0.71
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: GYLXXAGXBDRUHI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.37, ALogP 2.97, HBA 7, HBD 2, PSA 97.39, QED 0.72
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc2c(s1)CCOC2
InChIKey: WGBGKFSPGAVVBQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.32, ALogP 2.55, HBA 7, HBD 2, PSA 97.39, QED 0.79
Compound (SMILES): COCCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: JDPUXQSKWRFVOE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.39, ALogP 3.36, HBA 7, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: GMDCTOPZRXDJMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 7907 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.41, ALogP 1.26, HBA 7, HBD 1, PSA 101.07, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: GBSMNIRGLSUSQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 7909 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.43, ALogP 1.23, HBA 7, HBD 2, PSA 113.1, QED 0.71
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: SWYYAXGUDZLFKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 5135 nM (pChEMBL 5.289999961853027)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): c1csc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: WKJDCMFOOMWIQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 6742 nM (pChEMBL 5.170000076293945)
Descriptors: MW 287.35, ALogP 1.92, HBA 6, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: OMHJCIKDJWLJRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 498.63, ALogP 3.73, HBA 8, HBD 1, PSA 79.54, QED 0.42
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: UTCHHJRKMDMXSK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 447.55, ALogP 4.59, HBA 3, HBD 2, PSA 57.36, QED 0.5
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccn5)CC4)c3n2)c1
InChIKey: FTMXCPSPLOHTFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.59, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5F)CC4)c3n2)c1
InChIKey: PFXAZSDLGHSWGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.59, ALogP 3.8, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIKey: JDIMUQGRASLCKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.59, ALogP 3.8, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(-c6ccncc6)cc5)CC4)c3n2)c1
InChIKey: IUQYTHJFTMSDAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 561.69, ALogP 4.72, HBA 9, HBD 1, PSA 92.43, QED 0.31
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccncc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: NEXHZTSGFKLJQD-SSDWJNDTSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccnc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: UXTMTCULOZQOPD-IRVACUKQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FUKOIAOTNSHHJQ-VUPXXRIVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 995 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.32, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: RJFWKMUAMBANKC-UHFFFAOYSA-N
Target: Integrin alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08648
Assay: Binding Assay: Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nunc Europe Ltd) over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin (50 uL) and either inhibitor (serial dilution in buffer 1) or buffer 1 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 1 and incubated with 100 uL of anti-human-Fc-HRP antibody conjugate (Sigma-Aldrich, Taufkirchen, Germany) in buffer 1 for 1 hour at RT. After additional washing steps (3 times) with buffer 150 uL of HRP substrate solution TMB (Seramun, Germany) were added to the wells.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.67, ALogP 5.07, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: OPEFUTCWWOFWSN-UHFFFAOYSA-N
Target: Integrin alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08648
Assay: Binding Assay: Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nunc Europe Ltd) over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin (50 uL) and either inhibitor (serial dilution in buffer 1) or buffer 1 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 1 and incubated with 100 uL of anti-human-Fc-HRP antibody conjugate (Sigma-Aldrich, Taufkirchen, Germany) in buffer 1 for 1 hour at RT. After additional washing steps (3 times) with buffer 150 uL of HRP substrate solution TMB (Seramun, Germany) were added to the wells.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 530.67, ALogP 4.77, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): COCCOc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: QDNFPGPYDSKNSC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.37, ALogP 2.81, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)c(C)c1
InChIKey: KCBMMYUZSJZEEC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.44, ALogP 4.77, HBA 7, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cn1
InChIKey: TUQAZFRFRVHOMZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.4, ALogP 3.86, HBA 8, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): COc1cc(C)c(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cn1
InChIKey: SCYQEBQFJHOUOV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.43, ALogP 4.16, HBA 8, HBD 2, PSA 110.28, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1
InChIKey: GFHDZJKEYHPWMJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.36, ALogP 3.99, HBA 7, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: HGLYXSLZOIRAJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.6, ALogP 3.95, HBA 8, HBD 1, PSA 79.54, QED 0.44
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: CIYPRIYMRXXGKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: XIQPDNBPLNSVNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.36, ALogP 4.45, HBA 3, HBD 3, PSA 60.94, QED 0.49
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1F
InChIKey: XZBDMMYLOSUXDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.35, ALogP 4.59, HBA 3, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1
InChIKey: PKMVIZBIARMZQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 331.35, ALogP 4.59, HBA 3, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(c5ccc(F)cc5F)CC4)c3n2)c1
InChIKey: UXNMHXVQYCSDTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.56, ALogP 3.94, HBA 8, HBD 1, PSA 79.54, QED 0.44
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(CO)c5)nc43)CC2)cc1
InChIKey: PPKZLTMKAKJNMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 585.75, ALogP 3.99, HBA 10, HBD 1, PSA 92.01, QED 0.26
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: WJXACEILBUSAPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 298.31, ALogP 0.96, HBA 7, HBD 2, PSA 100.05, QED 0.73
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: VLNLIVDYHRPHDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.44, ALogP 1.35, HBA 9, HBD 2, PSA 101.22, QED 0.7
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)c1
InChIKey: GSFVUGVRHJRWKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.01, ALogP 3.92, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-UHFFFAOYSA-N
Target: Integrin alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08648
Assay: Binding Assay: Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nunc Europe Ltd) over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin (50 uL) and either inhibitor (serial dilution in buffer 1) or buffer 1 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 1 and incubated with 100 uL of anti-human-Fc-HRP antibody conjugate (Sigma-Aldrich, Taufkirchen, Germany) in buffer 1 for 1 hour at RT. After additional washing steps (3 times) with buffer 150 uL of HRP substrate solution TMB (Seramun, Germany) were added to the wells.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1
InChIKey: VUJCDWNPYWBSJU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.35, ALogP 3.94, HBA 6, HBD 2, PSA 88.16, QED 0.66