lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Pharmacological Assay: Metabotropic glutamate receptors were transiently transfected in HEK293 cells by electroporation as described elsewhere (Brabet I. et al., 1998) and plated in 96-well microplates. The high affinity glutamate transporter EAAC1 was co-transfected with the receptor in order to avoid any influence of glutamate released by the cells in the assay medium. In the experiments carried out by the inventors, Group-III mGluRs were co-transfected with a chimeric G-protein which couples the activation of the receptor to the phospholipase-C (PLC) pathway. Thus receptor activation induces production of inositol phosphate (IP) which in turn induces intracellular Ca2+ release. Receptor activity was then determined by measurement of the IP production or Ca release as already described (Goudet C. et al., PNAS 2004). For intracellular calcium measurements, cells expressing mGluRs were loaded with Ca2+-sensitive fluorescent dye Fluo-4 AM (Invitrogen, Cergy-Pontoise, France) dissolved in Hanks' balanced Salt Solution.
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor by liquid scintillation counting analysis
Measurement: Ki > 12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor by liquid scintillation counting analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of NUAK2 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor by liquid scintillation counting analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human Flt4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from human EP1 receptor by liquid scintillation counting analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at recombinant human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP accumulation by scintillation proximity assay in presence of [125I]-cAMP
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of MARK2 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human Fgr
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2alpha2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK2
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in denatured pig heart MDH ATPase activity by malachite green dye based assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclinD1 (unknown origin)
Measurement: IC50 = 9.82 nM (pChEMBL 8.010000228881836)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 89000 nM (pChEMBL 4.051000118255615)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclinD1 (unknown origin) using retinoblastoma as substrate after 30 mins by autoradiography in presence of [gamma-32P]ATP
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68