lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin B (unknown origin) using Z-Leu-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): Nc1ncnc2c1nc(NCCP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SGEQRTOHKPTVID-IOSLPCCCSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.29, ALogP -2.39, HBA 11, HBD 7, PSA 209.1, QED 0.26
Compound (SMILES): Nc1ncnc2c1nc(NCCCP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AGZDWDUZVPVAMI-WOUKDFQISA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.32, ALogP -2, HBA 11, HBD 7, PSA 209.1, QED 0.2
Compound (SMILES): C[C@H]1O[C@@H](n2c(NCCP(=O)(O)O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWKDQAWLQICRLN-IOSLPCCCSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.29, ALogP -1.36, HBA 10, HBD 6, PSA 188.87, QED 0.34
Compound (SMILES): Nc1ncnc2[nH]c(NCCP(=O)(O)O)nc12
InChIKey: FSAPNMGCLISTKE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.18, ALogP -0.48, HBA 6, HBD 5, PSA 150.04, QED 0.46
Compound (SMILES): Nc1ncnc2c1nc(NCCP(=O)(O)O)n2Cc1ccccc1
InChIKey: ZPBZJNYOEKFXPX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 348.3, ALogP 1.05, HBA 7, HBD 4, PSA 139.18, QED 0.48
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: BLSUWVUDRWYROL-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.51, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3cc(C)cc(C)c3)oc2C)c2ccsc12)C(=O)O
InChIKey: CSLKMCGKJYRBFB-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.57, ALogP 5.75, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(C)C)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: RZOXULQOOIZTDM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.6, ALogP 6.25, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1Cl
InChIKey: YIJLJNBLLLRYCB-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl
InChIKey: HOIOTDLQQYPHST-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1Cl
InChIKey: OOHJXQQZKLNWCR-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: SPUOKJFWPHIIQH-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1
InChIKey: DDSLONVJHZPSBB-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1
InChIKey: DRAISHVKEAFJDP-GDNBJRDFSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): CCCC(C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: RKVPQTFSKLVVAF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 383.5, ALogP 4.33, HBA 7, HBD 1, PSA 73.57, QED 0.65
Compound (SMILES): COc1cc(C)c(-c2c(C)nn3c(NC4CCC4)nc(C)nc23)c(OC)c1
InChIKey: LMJYQQWNJXNUES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 17.42 nM (pChEMBL 7.760000228881836)
Descriptors: MW 367.45, ALogP 3.7, HBA 7, HBD 1, PSA 73.57, QED 0.74
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: PQGFBAUEMVAKPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.47, ALogP 3.58, HBA 7, HBD 0, PSA 64.78, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: FGLAGWQPEAMLIC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 397.52, ALogP 4.36, HBA 7, HBD 0, PSA 64.78, QED 0.56
Compound (SMILES): CCN(CCC#N)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: UHRWNQOBFGJGIV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 394.48, ALogP 3.47, HBA 8, HBD 0, PSA 88.57, QED 0.61
Compound (SMILES): CCC1CCCCN1c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: KTWIOSSRYMSRAX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 409.53, ALogP 4.5, HBA 7, HBD 0, PSA 64.78, QED 0.62
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3C)c(C)nn12
InChIKey: PRLHJMWOEOXESH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3C)c(C)nn12
InChIKey: PJPVUAHUDDHUDN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.52, ALogP 4.66, HBA 6, HBD 0, PSA 55.55, QED 0.6
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O=C1CC(c2cccc(O)c2)Oc2ccccc21
InChIKey: JVSPTYZZNUXJHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)n1
InChIKey: SYBWUYLGEGJSEK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 131.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 458.37, ALogP 2.34, HBA 6, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): Cn1nncc1S(=O)(=O)N1CC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)C1
InChIKey: FKIUHXGQXDGACC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 184.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 458.37, ALogP 2.34, HBA 6, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): O=C(NCC1(CC2CC2)CN(S(=O)(=O)c2c[nH]nn2)C1)c1ccc(Cl)cc1Cl
InChIKey: NBXFRCJXQUHYCK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 870.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.34, ALogP 2.33, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: HLFJDXYWHBEFOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.43, ALogP 3.12, HBA 6, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): CC(C)Nc1nccc(-c2c[nH]nc2C2CCOCC2)n1
InChIKey: SRZUMCBVXNGXNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.37, ALogP 2.58, HBA 5, HBD 2, PSA 75.72, QED 0.9
Compound (SMILES): CC(C)Nc1nccc(-c2c[nH]nc2C2CCCNC2)n1
InChIKey: TXSNMVXCTIATMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): CC(C)Nc1nccc(-c2c[nH]nc2C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: HENCYENWBZRSLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 364.48, ALogP 1.83, HBA 6, HBD 2, PSA 103.87, QED 0.84
Compound (SMILES): Cc1ccc(-c2n[nH]cc2-c2ccnc(NC3CCN(C)CC3)n2)cn1
InChIKey: OCCFGHAWQLCASO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 349.44, ALogP 2.74, HBA 6, HBD 2, PSA 82.62, QED 0.75
Compound (SMILES): c1cc(-c2c[nH]nc2C2CCCOC2)nc(NC2CCCC2)n1
InChIKey: NHSDXYBXQGQSRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 313.41, ALogP 3.12, HBA 5, HBD 2, PSA 75.72, QED 0.91
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HLFWKLCYNIAYFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.85, ALogP 6.07, HBA 5, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): CCCS(=O)(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OPSMSGAFBOWTNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.81, ALogP 5.28, HBA 5, HBD 1, PSA 81.06, QED 0.51
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KNEKIZNPRLUDOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.81, ALogP 5.28, HBA 5, HBD 1, PSA 81.06, QED 0.53
Compound (SMILES): CCC(CC)C(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OTICBSRWVMGHFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 478.81, ALogP 6.5, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)O1
InChIKey: PVPZXINTFBRHEU-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.77, ALogP 4.35, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O1
InChIKey: LLPGTFFQQAMTJG-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 301.77, ALogP 4.35, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccccc1-c1ccc(CN2C[C@@H](C)OC2=O)cc1
InChIKey: FCLNNBMKTSXRSB-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 297.35, ALogP 3.7, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1cccc(-c2ccc(CN3C[C@@H](C)OC3=O)cc2)c1
InChIKey: NDRUNWAMJQWAHZ-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 297.35, ALogP 3.7, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(CN3C[C@@H](C)OC3=O)cc2)cc1
InChIKey: XCCQHVJQOQPMOX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.35, ALogP 3.7, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCOc1ccccc1-c1ccc(CN2C[C@@H](C)OC2=O)cc1
InChIKey: FAOIUDVRPDOQRJ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 311.38, ALogP 4.09, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): OC(CN1c2cccc(-c3cccc(Cl)c3Cl)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: HPYRBJWRQWLGLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 582.34, ALogP 8.31, HBA 3, HBD 1, PSA 32.7, QED 0.28
Compound (SMILES): Cc1c(OCc2cccc(Cl)c2)cccc1N1CCNCC1
InChIKey: ZYGSPJZAXDIUFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.83, ALogP 3.64, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(OCc2cccc(C#N)c2)cccc1N1CCNCC1
InChIKey: LVESXSHMCQYEOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.4, ALogP 2.86, HBA 4, HBD 1, PSA 48.29, QED 0.94
Compound (SMILES): Cc1c(OCc2ccccc2F)cccc1N1CCNCC1
InChIKey: GATQWJLXNBMEEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 300.38, ALogP 3.12, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1c(OCc2ccc(F)c(F)c2)cccc1N1CCNCC1
InChIKey: PAFUAENTYHACBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 318.37, ALogP 3.26, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1c(OCc2ccc(Cl)c(Cl)c2)cccc1N1CCNCC1
InChIKey: OYFNTXGCTNHUIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.28, ALogP 4.29, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Cc1c(OCc2cccnc2)cccc1N1CCNCC1
InChIKey: FEQYLTXEIHJICQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.38, ALogP 2.38, HBA 4, HBD 1, PSA 37.39, QED 0.93
Compound (SMILES): Nc1ncnc2c1nc(NCCP(=O)(O)O)n2CCc1ccccc1
InChIKey: JQPDOKOMLNXFEN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 362.33, ALogP 1.24, HBA 7, HBD 4, PSA 139.18, QED 0.46
Compound (SMILES): Nc1ncnc2c1nc(NCCP(=O)(O)O)n2Cc1ccc2ccccc2c1
InChIKey: DJEKVCSSPWBZSO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.36, ALogP 2.2, HBA 7, HBD 4, PSA 139.18, QED 0.36
Compound (SMILES): Nc1ncnc2c1nc(C(=O)NCP(=O)(O)O)n2CCc1ccccc1
InChIKey: IMNZTFPMRBKJHT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.31, ALogP 0.52, HBA 7, HBD 4, PSA 156.25, QED 0.45
Compound (SMILES): Nc1ncnc2c1nc(CCCP(=O)(O)O)n2CCc1ccccc1
InChIKey: LRTMWVRFJFVPPH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.34, ALogP 1.76, HBA 6, HBD 3, PSA 127.15, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2nc(CCOc3ccc(C[C@H](OC)C(=O)O)c4sccc34)c(C)o2)c1
InChIKey: WAEQTAKZLFYNLE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.57, ALogP 5.15, HBA 8, HBD 1, PSA 100.25, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2sccc12
InChIKey: WBFFVLPWAJTXLI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.51, ALogP 6.06, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1
InChIKey: UOYMVBOSULBDAI-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1
InChIKey: LPTUTTULCBOUPL-PTNGSMBKSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 312.76, ALogP 4.3, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1Cl
InChIKey: OVZOHAXVUVNPQF-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.76, ALogP 4.3, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1
InChIKey: RPILZQUCBKIPAZ-AQTBWJFISA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 322.36, ALogP 4.05, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3C)c(C)nn12
InChIKey: ACNQTWXNBWDSRD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.46, ALogP 4.46, HBA 6, HBD 1, PSA 64.34, QED 0.69
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): CCN(CC)c1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: XAUQZVAXSGENNV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 377.85, ALogP 4.06, HBA 6, HBD 0, PSA 55.55, QED 0.67
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: QZAWSGIHVOLHMR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 437.9, ALogP 3.31, HBA 8, HBD 0, PSA 74.01, QED 0.51
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3Cl)c(C)nn12
InChIKey: GLLVKLWQMYFMTL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.94, ALogP 3.18, HBA 9, HBD 0, PSA 83.24, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-LURJTMIESA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-ZCFIWIBFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1
InChIKey: OOPPXCLFSYMOMD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.55, ALogP 4.25, HBA 6, HBD 1, PSA 89.26, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1cccc3ccccc13)c1n2CCCC1CC(=O)O
InChIKey: KDYFIMFGTYIEBR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.58, ALogP 5.1, HBA 6, HBD 1, PSA 89.26, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O
InChIKey: ZDZJTARQTIAZKQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.41, ALogP 5.25, HBA 6, HBD 1, PSA 89.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: SSRGVHMXPYHYSL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.97, ALogP 4.6, HBA 6, HBD 1, PSA 89.26, QED 0.61
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)nn1
InChIKey: WAXBCNOZDSBPAE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 499.36, ALogP 2.03, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)nn1
InChIKey: WFJSYNMBPNICIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 527.41, ALogP 2.81, HBA 7, HBD 1, PSA 110.08, QED 0.53
Compound (SMILES): CCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1
InChIKey: XIZPVHWTMPFRPB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.4, ALogP 2.83, HBA 6, HBD 1, PSA 97.19, QED 0.64
Compound (SMILES): CCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: CFXJYGMBHGHHPA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 28.22 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.45, ALogP 3.61, HBA 6, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): OC1CCCC(c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)C1
InChIKey: FVOMNFNIDIQPDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JFCLFMVVHSGPDK-CTYIDZIISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.54, ALogP 2.8, HBA 6, HBD 3, PSA 112.66, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: PRFQGCBPEYPZAY-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.49, ALogP 3.38, HBA 5, HBD 3, PSA 95.59, QED 0.75
Compound (SMILES): CCCC(CCC)C(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: AXNHBIFSEBGKDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 506.86, ALogP 7.28, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): CCCCC(CC)C(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: CRDFGMDEIKJBLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.86, ALogP 7.28, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): CCC(C)(C)C(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ZFRKFUQSLCJDJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 478.81, ALogP 6.5, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC(=O)CC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OIFDEPDQUWEYOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 478.81, ALogP 6.5, HBA 4, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): CCOc1ccc(-c2ccc(CN3C[C@@H](C)OC3=O)cc2)cc1
InChIKey: GXENFXDWIWSPCB-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 311.38, ALogP 4.09, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)O1
InChIKey: ATUWQNWKWUCHNT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.32, ALogP 4.59, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)O1
InChIKey: RNJMIJHYCDJJMZ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.76, ALogP 4.49, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3F)cc2)C(=O)O1
InChIKey: OWCWUJSHJYWLST-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.31, ALogP 4.73, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: NZMJQXONLWEBCO-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.31, ALogP 3.97, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccncc3)cc2)C(=O)O1
InChIKey: CCCHHGSPZLGUAW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGluR2 expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 268.32, ALogP 3.09, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): OC(CN1c2cccc(-c3cccc(Cl)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: KKOFFBAXJSZKCK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.9, ALogP 7.66, HBA 3, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): Cc1c(O[C@@H](C)c2ccccc2)cccc1N1CCNCC1
InChIKey: QUJJFIRUSWFDCL-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 296.41, ALogP 3.54, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(O[C@H](C)c2ccccc2)cccc1N1CCNCC1
InChIKey: QUJJFIRUSWFDCL-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 296.41, ALogP 3.54, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(OCc2cccc(F)c2)cccc1C1CCNCC1
InChIKey: MWSWESABDMNISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 299.39, ALogP 4.18, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1c(OCc2cccc(Cl)c2)cccc1C1CCNCC1
InChIKey: OFJXQWHRWCTSTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.84, ALogP 4.69, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(OCc2cccc(C#N)c2)cccc1C1CCNCC1
InChIKey: PJYBDXYVMLLDMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 306.41, ALogP 3.91, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Cc1cccc(COc2cccc(C3CCNCC3)c2C)c1
InChIKey: FPVSFLULAWRZQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.43, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Nc1ncnc2c1nc(/C=C/CP(=O)(O)O)n2CCc1ccccc1
InChIKey: JNKQJBWMDXSRTH-QPJJXVBHSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.33, ALogP 1.84, HBA 6, HBD 3, PSA 127.15, QED 0.57
Compound (SMILES): Nc1ncnc2c1nc(COCP(=O)(O)O)n2CCc1ccccc1
InChIKey: CIQXKAWQBZTULZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.31, ALogP 1.3, HBA 7, HBD 3, PSA 136.38, QED 0.53
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1
InChIKey: DVUPMKJBTAEKFB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.32, ALogP 1.71, HBA 7, HBD 3, PSA 140.29, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: PRDUTBIGRDZMPE-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.54, ALogP 6.54, HBA 6, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
InChIKey: QMAGLDMHKDLLOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.58, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NXMDZTVQMITUKX-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 527.64, ALogP 7.19, HBA 6, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): Cc1oc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
InChIKey: QATKKZLWBQDTPI-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.66, ALogP 7.03, HBA 6, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: ANSZFKJHEBXZMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.41, ALogP 5.25, HBA 6, HBD 1, PSA 89.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCCC1CC(=O)O
InChIKey: XYLHWYSIVHTCSV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 495.42, ALogP 4.71, HBA 6, HBD 1, PSA 89.26, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O
InChIKey: LNPWCFLOKKYSBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.52, ALogP 4.96, HBA 6, HBD 1, PSA 89.26, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCCC1CC(=O)O
InChIKey: WBSMJRCXYPFSIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 468.96, ALogP 4.74, HBA 6, HBD 1, PSA 89.26, QED 0.58
Compound (SMILES): O=C(NCC1(CC2CC2)CCN(S(=O)(=O)c2cn(CC(F)(F)F)nn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: SVAIKWJKPXOGMS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 501.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.42, ALogP 4.15, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): Cn1ncnc1S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: KCDPCFDDHLJBEB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 314.3 nM (pChEMBL 6.5)
Descriptors: MW 486.43, ALogP 3.12, HBA 6, HBD 1, PSA 97.19, QED 0.65