lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1Cl
InChIKey: OOHJXQQZKLNWCR-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRF1 receptor in human IMR32 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
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), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRF1 receptor in human IMR32 cells
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.12, HBA 6, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of to JNK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 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 = 21 nM (pChEMBL 7.679999828338623)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRF1 receptor in human IMR32 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
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: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: 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 = 20000 nM (pChEMBL 4.699999809265137)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 171.6 nM (pChEMBL 6.760000228881836)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.97, ALogP 4.6, HBA 6, HBD 1, PSA 89.26, QED 0.61
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.41, ALogP 2.81, HBA 7, HBD 1, PSA 110.08, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)O1
InChIKey: RNJMIJHYCDJJMZ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki > 3100 nM (pChEMBL 5.508999824523926)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 303.31, ALogP 3.97, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1
InChIKey: DVUPMKJBTAEKFB-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 = 5000 nM (pChEMBL 5.300000190734863)
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 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 = 17 nM (pChEMBL 7.769999980926514)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.96, ALogP 4.74, HBA 6, HBD 1, PSA 89.26, QED 0.58
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3F)nc2)C(=O)O1
InChIKey: HEEXJOMSNBMMTL-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 370.3, ALogP 4.13, HBA 4, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccc(F)c(F)c3)nc2)C(=O)O1
InChIKey: RUKCYILBMVKJSG-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 304.3, ALogP 3.37, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): Cc1c(O[C@@H](C)c2cccc(F)c2)cccc1C1CCNCC1
InChIKey: VLFJECXUHXIQBJ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.42, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-JOCHJYFZSA-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-OAQYLSRUSA-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: ONHGGZJYRMVQKP-VWLOTQADSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12)C(=O)O
InChIKey: NZVGUNNFYQRWCJ-VWLOTQADSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.51, ALogP 6.48, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2ccccc12
InChIKey: MMTVCYJDBFLUQP-PMERELPUSA-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 575.58, ALogP 7.67, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cc1c(/N=C2\OC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: MNCIEDZVIIWLCH-QPEQGOCJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 291.74, ALogP 1.97, HBA 4, HBD 1, PSA 68.85, QED 0.86
Compound (SMILES): Cc1c(/N=C2\OC[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: MNCIEDZVIIWLCH-PDXPXHEVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.74, ALogP 1.97, HBA 4, HBD 1, PSA 68.85, QED 0.86
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-RNSKTZJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cc1c(/N=C2\O[C@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-DCUOUNFASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cc1c(/N=C2\O[C@H](C(F)(F)F)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-NWOJRZRWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: KALFKWQLCWAXJO-UQNMOSDGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 359.74, ALogP 2.9, HBA 4, HBD 1, PSA 68.85, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Cl)cc1Cl)c1n2CCCC1CC(=O)O
InChIKey: LIYMSLCFOJXHRD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 485.41, ALogP 5.25, HBA 6, HBD 1, PSA 89.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccnc2c1c(Sc1ccccc1)c1n2CCCC1CC(=O)O
InChIKey: TXIWKVXUKOLFMS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 646.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.52, ALogP 3.94, HBA 6, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): CSc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: GLEGXNCPSWSVAL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.97, ALogP 5.91, HBA 5, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): COc1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: QXIWICPKPDEQLB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 339.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.9, ALogP 5.2, HBA 5, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): CC(C)c1ccnc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: LZONHUSMVCYUJX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 449.4, ALogP 6.97, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): Cn1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: SLAWODYHZHIDLN-NBEIKUQISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.44, ALogP 4.05, HBA 6, HBD 1, PSA 93.95, QED 0.64
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-XMMPIXPASA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: CLQWOCHQHSSRFZ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: VPJCAJLVMQCQIC-QFIPXVFZSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): Cc1c(/N=C2\O[C@@H](C(C)C)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: MSKXRVDXLRVKCB-BBBYAJCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 333.82, ALogP 3, HBA 4, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): Cc1c(/N=C2\NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: YGFLHEFMYLKXNU-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat AR expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.75, ALogP 1.55, HBA 3, HBD 2, PSA 71.65, QED 0.82
Compound (SMILES): Cc1c(/N=C2\N(C)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIKey: BCRIHEXPHCZBDQ-BHQQRDBZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 304.78, ALogP 1.89, HBA 3, HBD 1, PSA 62.86, QED 0.86
Compound (SMILES): Cc1c(N2C(NC#N)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: NLFMMAXQPRCHGC-JIMMSKEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.81, ALogP 1.52, HBA 6, HBD 2, PSA 86.32, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)occ(O)c2=O)cc1
InChIKey: IVGSTMMMIBMQSJ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 289.29, ALogP 1.59, HBA 5, HBD 2, PSA 88.77, QED 0.89
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: KVTOGESHVLOYQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 41640 nM (pChEMBL 4.380000114440918)
Descriptors: MW 437.85, ALogP 5.73, HBA 4, HBD 1, PSA 68.54, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc1OC
InChIKey: ZKGPIRPNFSOEPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.43, ALogP 4.78, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc(OC)c1
InChIKey: DSFHWERIAUUWGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 21560 nM (pChEMBL 4.670000076293945)
Descriptors: MW 449.43, ALogP 4.78, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C(I)[C@H]1OCCCCCC(=O)O
InChIKey: AEIHLYLFNBJVQX-KSSFIOAISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.89, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O
InChIKey: AEIHLYLFNBJVQX-KBXCAEBGSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.33, ALogP 4.89, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)O
InChIKey: MFDSWSATIADLPG-JYFHCDHNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.62, ALogP 6.48, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@H]1OCCCCCC(=O)O
InChIKey: MFDSWSATIADLPG-OZXSUGGESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.62, ALogP 6.48, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WSDDLOFMSFDUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.55, ALogP 1.93, HBA 7, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: XWIOCCJHKJBFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.99, ALogP 2.82, HBA 5, HBD 3, PSA 139.19, QED 0.48
Compound (SMILES): NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KMQXREKGCPOVGN-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: PQASUWRZUBDZDW-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: VEQOEEQRVZZGQZ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): Cc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1
InChIKey: AOIBZBXINYLQJL-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.43, ALogP 2.93, HBA 4, HBD 1, PSA 72.11, QED 0.81
Compound (SMILES): Cc1nccnc1C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIKey: ZPLAZPCCTLCOKT-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.4, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.83
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1
InChIKey: DOHKHSZNXWSFJH-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 403.41, ALogP 2.57, HBA 5, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cc1cc2ncc(C(=O)N3CCC([C@H](N)Cc4cc(F)c(F)cc4F)CC3)c(C)n2n1
InChIKey: YIVYLALCDHULFS-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 431.46, ALogP 3.19, HBA 5, HBD 1, PSA 76.52, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-FQKPHLNHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@@H]1CO
InChIKey: GPDJEOLNUXCUQS-WRQOLXDDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 458.45, ALogP -2.2, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3c(F)c(F)c(F)c(F)c3F)CC1)C2
InChIKey: GXFSJNHTOIJFPZ-SIMDFCGZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in HEK293T cells coexpressing Galphaqi5 assessed as inhibition of CXCL10-induced [3H]inositol phosphate levels by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.48, ALogP 5.15, HBA 2, HBD 1, PSA 15.27, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIKey: WFTJNWLBHXDWAN-BUVFEPMLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.96, ALogP 5.25, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)o1
InChIKey: MRFHGULHLVDEKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant cannabinoid CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 566.88, ALogP 8.1, HBA 6, HBD 1, PSA 85.84, QED 0.23
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: WZHZCKRRAKFWHG-YADHBBJMSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.54, ALogP 2.33, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2n1
InChIKey: FPAYIMLIUXRMMC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: RPRLOVBRQBKAFJ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.5, ALogP 1.58, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C[C@H]1OCCCCCC(=O)O
InChIKey: UWQUWWRSQDPSOK-DOTOQJQBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.43, ALogP 4.13, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: KBMPJZSFOFZBQM-FQEVSTJZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.56, ALogP 3.39, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: HAIBVYFFPCOBAR-PMOQBDJRSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.57, ALogP 2.72, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1
InChIKey: JMFQTTHZMGEEHM-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: HRKVSQNBSGFSQY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@@H]1CO
InChIKey: GPDJEOLNUXCUQS-OVYGPGRDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 458.45, ALogP -2.2, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1
InChIKey: FAIFAFUXFFWVNQ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 3, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2ccccc2s1
InChIKey: WFSVIFFWDRTKKQ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.57, ALogP 3.06, HBA 5, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C1CCc2ccccc2C1
InChIKey: DITCMTHSYZAUGM-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 2.34, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1N
InChIKey: PHTMXPVDOTYOPK-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.52, ALogP 1.44, HBA 6, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2n1
InChIKey: XRFKHTCILVHJLX-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.51, ALogP 1.79, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIKey: DODDTHJKIFEUFE-IBGZPJMESA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labeled PLD2 in human HEK293 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.53, ALogP 2.54, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC
InChIKey: QNSVIKWLSFHHDS-SOFGYWHQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)c(C)c3oc2=O)cc1OC
InChIKey: YOIOPTJWYLETKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.47, ALogP 4.95, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccn2)o1
InChIKey: UGTKDMCWCRRUHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant cannabinoid CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.86, ALogP 7.49, HBA 7, HBD 1, PSA 98.73, QED 0.24
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O
InChIKey: UWQUWWRSQDPSOK-RDJZCZTQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.43, ALogP 4.13, HBA 3, HBD 1, PSA 63.6, QED 0.52