lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCN(Cc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: PJHNFCQBWRSKBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 440.91, ALogP 5.02, HBA 4, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: IDIWVJJNQDQXPV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.36, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UQQRKBSIKSUFPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 421.93, ALogP 6.01, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(Cl)cn3)c2)CC1
InChIKey: UCGHUYFVYSJSHO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.92, ALogP 5.41, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC(Cc2cccc(Oc3ccc(F)cc3)c2)C1
InChIKey: ABYPVBAACIVXPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.47, ALogP 5.5, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)Nc2ccccc2)cn1
InChIKey: RBSWVPMJWNSNOF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.46, ALogP 1.95, HBA 8, HBD 2, PSA 122.39, QED 0.66
Compound (SMILES): CN(C(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21)c1ccccc1
InChIKey: IJMCHXLUVCXHPO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.49, ALogP 1.97, HBA 8, HBD 1, PSA 113.6, QED 0.67
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1CCN2c1cccnc1
InChIKey: BMWCRBOIKFWCIP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.45, ALogP 1.75, HBA 9, HBD 1, PSA 106.18, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: CFUDTPFWDVRVIO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.49, ALogP 2.26, HBA 8, HBD 2, PSA 122.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)[nH]c12
InChIKey: QKQPZGLOIOYBDS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH assessed as decrease in DCIP using dihydroorotate as substrate measured every 30 seconds for 6 mins
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 507.78, ALogP 5.79, HBA 5, HBD 2, PSA 88.49, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)[nH]c12
InChIKey: OZBQZMLGKSQXRC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH assessed as decrease in DCIP using dihydroorotate as substrate measured every 30 seconds for 6 mins
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 523.78, ALogP 5.49, HBA 6, HBD 2, PSA 97.72, QED 0.32
Compound (SMILES): COc1cccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)c1
InChIKey: BSBBIWMXRBLRGQ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)cc1
InChIKey: VGSYMGCEDYSPMI-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
InChIKey: BLMBNKDQXGINRE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.51, ALogP 3.29, HBA 5, HBD 5, PSA 140.9, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccccn3)c2)NC(=O)N1
InChIKey: IGPLDYDCTCCRIM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1
InChIKey: GJTSGDBPSODHKH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1
InChIKey: UGYAZGXSMRGKRD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 549.57, ALogP 4.45, HBA 5, HBD 5, PSA 140.9, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(Cl)cccc3Cl)c2)NC(=O)N1
InChIKey: WTXKZWYFQBECHP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.41, ALogP 5.21, HBA 4, HBD 5, PSA 128.01, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: ISUFLCGFYQDRGM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.57, ALogP 4.52, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: KQJWWWZXJNOLQF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.57, ALogP 3.92, HBA 6, HBD 5, PSA 146.47, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1
InChIKey: WYUIOBMKPJWABA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 634.51, ALogP 5.94, HBA 4, HBD 5, PSA 128.01, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1
InChIKey: VUCAOBMPSJTWFL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 634.51, ALogP 5.94, HBA 4, HBD 5, PSA 128.01, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ncccc3C)c2)NC(=O)N1
InChIKey: XMXZNJPJVZOVGR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.53, ALogP 3.6, HBA 5, HBD 5, PSA 140.9, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: QTCMCOOGSCOKGD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 540.6, ALogP 4.56, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: IDOAXNXBZZZOFX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1
InChIKey: XXNLGEQPVDKVAF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.54, ALogP 5.87, HBA 4, HBD 5, PSA 128.01, QED 0.16
Compound (SMILES): COc1cccc(OC)c1CNC(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: JPDACOLMZSWYPX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 572.6, ALogP 3.84, HBA 6, HBD 5, PSA 146.47, QED 0.21
Compound (SMILES): CC1=C(C(=O)N(C)c2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: FQDUDXKZLXZCSH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.6, ALogP 4.54, HBA 4, HBD 4, PSA 119.22, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)OCO3)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
InChIKey: CBBCUNUDUOFOKM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.49, ALogP 3.15, HBA 6, HBD 4, PSA 130.68, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)c(OC)c1
InChIKey: YOEFXWPAQVJLHB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 362.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)cc1
InChIKey: XDILVFHMVAJWKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.37, ALogP 3.18, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(OC)c1
InChIKey: SEROCBXXHACDIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 4.4, HBA 6, HBD 1, PSA 61.2, QED 0.57
Compound (SMILES): COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)cc1
InChIKey: KWKZSUFOPXVEEN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 330.39, ALogP 4.39, HBA 5, HBD 1, PSA 51.97, QED 0.6
Compound (SMILES): COc1ccc(Nc2cc3c(-c4ccco4)cccc3cn2)cc1
InChIKey: FCVCOQLODIMUOL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.36, ALogP 5.25, HBA 4, HBD 1, PSA 47.29, QED 0.56
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: WURIOZMXFUGBMX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.46, ALogP 3.58, HBA 9, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: ZSURBDONNIPHHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.46, ALogP 3.88, HBA 8, HBD 1, PSA 86.34, QED 0.5
Compound (SMILES): CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: USIRPZCUMNUYFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.48, ALogP 3.97, HBA 9, HBD 1, PSA 95.57, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: KDNKHJWOTGCFIX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.51, ALogP 4.36, HBA 9, HBD 1, PSA 95.57, QED 0.42
Compound (SMILES): COCCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: MWWNGJSHNMHXGM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.51, ALogP 3.59, HBA 10, HBD 1, PSA 104.8, QED 0.35
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1
InChIKey: VHUFJBBNAXAKDJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.47, ALogP 4.84, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(C3CC3)c2n1
InChIKey: BQNGELQJIILDMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.43, ALogP 4.05, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIKey: XPELYRINMWSZIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.78, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): CCN(CC)c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12
InChIKey: VDRDNFWWLJNATM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.49, ALogP 4.02, HBA 8, HBD 1, PSA 80.99, QED 0.5
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIKey: QZZFLPGPIFLIDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.49, ALogP 4.25, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIKey: DIBCUQSRSKMAFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.53, ALogP 4.92, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CCCCC3)c2n1
InChIKey: MNBYYPQDBOJYDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.56, ALogP 5.17, HBA 8, HBD 2, PSA 89.78, QED 0.41
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CC3)c2n1
InChIKey: RNRUHOJYKQGQGN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.47, ALogP 4, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.52, ALogP 4.64, HBA 8, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1
InChIKey: OPRFPXSJYIUWOX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.58, ALogP 5.6, HBA 8, HBD 1, PSA 77.75, QED 0.41
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(OCC3CC3)c2n1
InChIKey: BWHUMVAWMHVYPY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.46, ALogP 3.97, HBA 8, HBD 1, PSA 86.98, QED 0.5
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-OAHLLOKOSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-HNNXBMFYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): c1ccc(-c2n[nH]c3ccnc(-c4ccoc4)c23)cc1
InChIKey: DRFVQTUGIGMXRH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 261.28, ALogP 3.88, HBA 3, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): c1nnc2nnc(N3CCOCC3)nn12
InChIKey: IDYPXQGKOGDGSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using TK substrate-biotin as substrate preincubated with compound followed by substrate addition for 40 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 11770 nM (pChEMBL 4.929999828338623)
Descriptors: MW 207.2, ALogP -1.25, HBA 8, HBD 0, PSA 81.33, QED 0.58
Compound (SMILES): CC(C)C(=O)N1CCN(c2nnc3nncn3n2)CC1
InChIKey: QAGVZBLJUNMUCQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using TK substrate-biotin as substrate preincubated with compound followed by substrate addition for 40 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.3, ALogP -0.78, HBA 8, HBD 0, PSA 92.41, QED 0.71
Compound (SMILES): CCc1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: IATYEHMDPAHFJW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.52, ALogP 2.51, HBA 8, HBD 2, PSA 122.39, QED 0.63
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: SDWXGCLOPZJNHT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.54, ALogP 3.07, HBA 8, HBD 2, PSA 122.39, QED 0.61
Compound (SMILES): CCN1CCN(C(=O)c2ccc(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(C)c2)CC1
InChIKey: YKXXNBKVEBNSJR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 572.67, ALogP 2.03, HBA 10, HBD 2, PSA 145.94, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(C)c2)CC1
InChIKey: HIPZDRDXQLICSG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.66, ALogP 2.4, HBA 10, HBD 2, PSA 128.87, QED 0.49
Compound (SMILES): CCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1
InChIKey: BPFCAIMDJPJDIW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 566.62, ALogP 2.37, HBA 10, HBD 2, PSA 128.87, QED 0.47
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4cc5c(cc4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O
InChIKey: JVXLYUPAJRSYBO-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.94, ALogP 1.53, HBA 9, HBD 1, PSA 113.68, QED 0.55
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@@H](O)c4cc5c(cc4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O
InChIKey: JVXLYUPAJRSYBO-LJQANCHMSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.94, ALogP 1.53, HBA 9, HBD 1, PSA 113.68, QED 0.55
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@@H]3F)C2=O)COC1=O
InChIKey: NXQKFCQQHKZSOW-GVLQVIKUSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.49, ALogP 0.83, HBA 9, HBD 1, PSA 113.68, QED 0.56
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@H]3F)C2=O)COC1=O
InChIKey: NXQKFCQQHKZSOW-HXIJRHRVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.49, ALogP 0.83, HBA 9, HBD 1, PSA 113.68, QED 0.56
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)CC3)C2=O)COC1=O
InChIKey: LKFAKBVPLBFJAY-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.5, ALogP 0.88, HBA 9, HBD 1, PSA 113.68, QED 0.58
Compound (SMILES): C[C@H]1CC2(CCN(C[C@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1
InChIKey: XRCXFEMZIGWHDU-LIRRHRJNSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.5, ALogP 0.88, HBA 9, HBD 1, PSA 113.68, QED 0.58
Compound (SMILES): C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1
InChIKey: XRCXFEMZIGWHDU-IFXJQAMLSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.5, ALogP 0.88, HBA 9, HBD 1, PSA 113.68, QED 0.58
Compound (SMILES): C[C@@H]1CC2(CCN(C[C@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1
InChIKey: XRCXFEMZIGWHDU-KUHUBIRLSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.5, ALogP 0.88, HBA 9, HBD 1, PSA 113.68, QED 0.58
Compound (SMILES): C[C@@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1
InChIKey: XRCXFEMZIGWHDU-AUUYWEPGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.5, ALogP 0.88, HBA 9, HBD 1, PSA 113.68, QED 0.58
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc5c(c4)-c4nnnn4C5)CC3)C2=O)COC1=O
InChIKey: LKFAKBVPLBFJAY-LJQANCHMSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.5, ALogP 0.88, HBA 9, HBD 1, PSA 113.68, QED 0.58
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4cc5c(cc4C)Cn4nnnc4-5)CC3)C2=O)COC1=O
InChIKey: QVJGFAPQJSQTSC-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.53, ALogP 1.19, HBA 9, HBD 1, PSA 113.68, QED 0.57
Compound (SMILES): CCN1CCN(CCNC(=O)c2cccc(Nc3cc(-c4ccccc4)ncn3)c2)CC1
InChIKey: SRDWLRMKXSEXAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase toxin HipA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P23874
Assay: Binding affinity to Escherichia coli HipA D309Q mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 430.56, ALogP 3.25, HBA 6, HBD 2, PSA 73.39, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C)n3n2)cc([N+](=O)[O-])c1
InChIKey: VSRJJGXPGLVMBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase toxin HipA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P23874
Assay: Binding affinity to Escherichia coli HipA D309Q mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 421.39, ALogP 4.01, HBA 7, HBD 1, PSA 111.66, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)cc1
InChIKey: PUEOLSNTGKAAKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase toxin HipA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P23874
Assay: Binding affinity to Escherichia coli HipA D309Q mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 459.55, ALogP 3.68, HBA 10, HBD 1, PSA 120.1, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: MYGKXJSUMKOAIF-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.66, ALogP 5.8, HBA 4, HBD 2, PSA 78.09, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1
InChIKey: NSSIZWVEJDHEHS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 522.01, ALogP 5.45, HBA 7, HBD 3, PSA 100.89, QED 0.27
Compound (SMILES): O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: DYRKYYAYQSPMOS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.45, ALogP 6.1, HBA 7, HBD 3, PSA 100.89, QED 0.23
Compound (SMILES): O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: GAFAXZNVNFWGCF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 556.45, ALogP 6.1, HBA 7, HBD 3, PSA 100.89, QED 0.23
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)[nH]c12
InChIKey: VDKKUKPZFJTJMF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH assessed as decrease in DCIP using dihydroorotate as substrate measured every 30 seconds for 6 mins
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 591.78, ALogP 6.51, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)Cc2ccccc2Cl)s1)c1ccccn1
InChIKey: OOYAAXVFYWLSCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.88, ALogP 3.42, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: OCVRDYREJYODBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.9, ALogP 3.73, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)Cc2ccc(Cl)cc2F)s1)c1ccccn1
InChIKey: NNTPVJXBORPEGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.87, ALogP 3.56, HBA 6, HBD 1, PSA 89.02, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F
InChIKey: IHQRXKJHRXSHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.89, ALogP 3.87, HBA 6, HBD 1, PSA 89.02, QED 0.67
Compound (SMILES): CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F
InChIKey: FIZNWUPYPQNYNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.92, ALogP 4.12, HBA 6, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(F)cc1F
InChIKey: YADXSBFQBGFCOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.44, ALogP 3.35, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(F)cccc1F
InChIKey: FRNUYBIKKMXLFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.44, ALogP 3.35, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(F)cccc1F
InChIKey: BSRXAWATLADJTQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.47, ALogP 3.6, HBA 6, HBD 1, PSA 89.02, QED 0.65
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2cccc(F)c2)c1)c1ccccn1
InChIKey: IJXSIQBKGMIWSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 359.38, ALogP 2.65, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIKey: CRSBFFMGIUDUCN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 409.39, ALogP 3.53, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): Cc1cccc(CS(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)c1
InChIKey: PCGLIUCACABCNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 4179 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.42, ALogP 2.82, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2ccc(F)cc2Cl)c1)c1ccccn1
InChIKey: SBUHILQFLYGCOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.83, ALogP 3.31, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: KCHDYLXSAMNEHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.84, ALogP 3.17, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2ccccc2F)c1)c1ccccn1
InChIKey: CGCGVFWVVXOZDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.38, ALogP 2.65, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2ccccc2Cl)c1)c1ccccn1
InChIKey: MEGDFHWVDNNSJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 375.84, ALogP 3.17, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)Cc2ccc(F)cc2F)c1)c1ccccn1
InChIKey: HLQCLHQQWYDDAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.37, ALogP 2.79, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CC(c1ccccc1)S(=O)(=O)n1ccc(NC(=O)c2ccccn2)c1
InChIKey: GAARDPHDHJVKSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 355.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)C(F)c2ccccc2F)c1)c1ccccn1
InChIKey: XEZJWBDPHNNDGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 377.37, ALogP 3.12, HBA 5, HBD 1, PSA 81.06, QED 0.74