lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCCC(=O)NCc2ccccc2C(F)(F)F)n1)C(=O)OCC
InChIKey: MTZGFTDDMPGMRC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.1, ALogP 6.65, HBA 7, HBD 2, PSA 93.21, QED 0.08
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1)C(=O)O
InChIKey: RDOGENUWXDINSE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 573.08, ALogP 6.2, HBA 6, HBD 2, PSA 95.42, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCCC(=O)NCc2ccccc2C(F)(F)F)n1)C(=O)O
InChIKey: LPRKTKXOGCTTNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-tagged human PPARalpha ligand binding domain expressed in COS-7 cells measured after overnight incubation by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 547.04, ALogP 6.17, HBA 6, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): CN1C(=O)C=C(Cl)C1(O)c1ccccc1
InChIKey: RKAUBJSRLOVSNO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.66, ALogP 1.43, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): CN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
InChIKey: WYSCBUBBOLXCDL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.1, ALogP 2.08, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)N1C(=O)C=C(Cl)C1(O)c1ccccc1
InChIKey: UXPPKMCUSKUGFV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.71, ALogP 2.21, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CC(C)N1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
InChIKey: OCQGGNQKFOPQMU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.16, ALogP 2.86, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccccc2)N1C1CC1
InChIKey: OYIWDRIIQIEMQU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 249.7, ALogP 1.96, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccc(Cl)cc2)N1C1CC1
InChIKey: DSWSKLAYIDZKGD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.14, ALogP 2.61, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccccc2)N1C1CCCC1
InChIKey: HCSGUYFFJYRNQY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 277.75, ALogP 2.74, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccc(Cl)cc2)N1C1CCCC1
InChIKey: GHLMREZUDCHTLB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.2, ALogP 3.39, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1
InChIKey: ZHJMELMYXXSCOP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.74, ALogP 2.45, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccc(F)cc1
InChIKey: ICRODUZVKKSIRJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.73, ALogP 2.59, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
InChIKey: WPYMWXDQFWEQDG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.18, ALogP 3.11, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: FBDOMMWHVDUYNC-WZVMVPNUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 3646 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1630.97
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length GST-tagged human recombinant BRAF V600E mutant expressed in baculovirus using Fluorescein-MAP2K1 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCN(Cc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: PJHNFCQBWRSKBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
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), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.47, ALogP 5.5, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)c1
InChIKey: BSBBIWMXRBLRGQ-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) 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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) 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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
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 in presence of 1 mM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 in presence of 1 mM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): CCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1
InChIKey: BPFCAIMDJPJDIW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.62, ALogP 2.37, HBA 10, HBD 2, PSA 128.87, QED 0.47
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 = 190.55 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 = 446.68 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 = 83.18 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: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 4137 nM (pChEMBL 5.380000114440918)
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 = 218.78 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 = 549.54 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 = 295.12 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 = 151.36 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 = 575.44 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 = 190.55 nM (pChEMBL 6.71999979019165)
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 = 4168.69 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 = 85.11 nM (pChEMBL 7.070000171661377)
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 = 398.11 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 = 251.19 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 = 173.78 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 = 190.55 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 = 2951.21 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 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 377.37, ALogP 3.12, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)C(F)(F)c2ccccc2F)c1)c1ccccn1
InChIKey: UTQZESSHQPGOEC-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.36, ALogP 3.2, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)cc1
InChIKey: FAZVQXJWCLJVNP-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 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.39, ALogP 2.68, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): Cc1cccc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)c1
InChIKey: MUKDHQLJSDZPCV-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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.39, ALogP 2.68, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)c1ccccn1
InChIKey: BJRKRJUIRNGBEK-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.36, ALogP 2.51, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: BMXVPWUWCSXCOL-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 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 361.81, ALogP 3.03, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(Cl)nc2)c1)c1ccccn1
InChIKey: HGWIVENBNWTRGU-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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.8, ALogP 2.42, HBA 6, HBD 1, PSA 93.95, QED 0.72
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(Cl)cn2)c1)c1ccccn1
InChIKey: ZZADNHJXEHLUIW-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.8, ALogP 2.42, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)cc1C
InChIKey: LIVAPIWBIQYQLE-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 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.42, ALogP 2.99, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)ccc1Cl
InChIKey: GVOJEGPJNSAPKK-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 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.84, ALogP 3.33, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccc(NC(=O)c3ccccn3)c2)ccc1F
InChIKey: AJFPECGYRXUAHZ-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 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.38, ALogP 2.82, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): O=C(Nc1cnn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIKey: ITSUXYXWKUMHLN-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.35, ALogP 2.79, HBA 6, HBD 1, PSA 93.95, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: ZGAAPWMRFSZSEJ-YTTRRXPYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1646.95
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)cc1Cl
InChIKey: GGBFPOANZPHQBF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha-LBD (unknown origin) by LanthaScreen TR-FRET liver X receptor coactivator assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 469.97, ALogP 4.03, HBA 6, HBD 0, PSA 89.77, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)c(C#N)c2)cc1Cl
InChIKey: LULNTXWHXDXKNP-HHHXNRCGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha-LBD (unknown origin) by LanthaScreen TR-FRET liver X receptor coactivator assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 571.99, ALogP 4.07, HBA 6, HBD 1, PSA 100.77, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIKey: JFGUQJWIGPIGJG-HHHXNRCGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in human HepG2 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.04, ALogP 4.95, HBA 4, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIKey: POYRTHYMXFSQBJ-XMMPIXPASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Partial agonist activity at GST-tagged LXRalpha-LBD (unknown origin) by LanthaScreen TR-FRET liver X receptor coactivator assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.02, ALogP 4.45, HBA 4, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): CC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIKey: POYRTHYMXFSQBJ-DEOSSOPVSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in human HepG2 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.02, ALogP 4.45, HBA 4, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): CN(C)CCCn1c2c(c3cnccc3c1=O)C(=O)c1ccccc1-2
InChIKey: VEHGJNKIAVQNKN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TDP2 using 19-mer single stranded DNA containing 5'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIKey: XFHUWXYRCAAZHK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged human DDR1 expressed in baculovirus after 1 hr by Z-lyte assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.49, ALogP 5.34, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=C(Nc1ccn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIKey: DLNLCIFGMRPUKZ-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 395.36, ALogP 3.39, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2nnc(C3(C(=N)N)CC3)o2)c1
InChIKey: ZYCZHCHUPIDOEZ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23