lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C(F)(F)F)cc2)cc1
InChIKey: SIHGQXZVZBAKAC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 373.36, ALogP 2.97, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)cc2)cc1
InChIKey: HZXFIBLTQZFSDF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.35, ALogP 2.09, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: SHCHZTCQOIXJKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 339.8, ALogP 2.6, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: DLOSSOASAIISHQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.26, ALogP 2.71, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(F)c2)cc1
InChIKey: FBIKKEGAUKWNCW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.09, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(Br)c2)cc1
InChIKey: KAUXONHHBVMJGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 7563 nM (pChEMBL 5.119999885559082)
Descriptors: MW 384.26, ALogP 2.71, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Br)c2)cc1
InChIKey: XTBMEQBOUUPJHJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 2494 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.25, ALogP 2.85, HBA 4, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Cl)c2)cc1
InChIKey: IQYRSDPKKQXLHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 2588 nM (pChEMBL 5.590000152587891)
Descriptors: MW 357.79, ALogP 2.74, HBA 4, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)c(F)c2)cc1
InChIKey: AWXCTQPLYRKQAR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.25, ALogP 2.85, HBA 4, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)c(C)c2)cc1
InChIKey: JWGWRQGEMMHMSO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.28, ALogP 3.02, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)c(F)c2)cc1
InChIKey: UFXYZVUFYVFXBA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.79, ALogP 2.74, HBA 4, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cc(F)cc(F)c2)cc1
InChIKey: UKQLPPSIPRJBHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.34, ALogP 2.23, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)cc2F)cc1
InChIKey: HYIAUSOJPNKYMF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.34, ALogP 2.23, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CZICMPCJNHRDMN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.25, ALogP 3.26, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): O=C(c1ccccc1O)c1cc(-c2ccccc2)ccc1O
InChIKey: WBDOHKCDPBLZOB-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 290.32, ALogP 4, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(NN=C(c1ccccc1O)c1ccccc1O)c1ccccc1
InChIKey: MVJBEPLPPOMRIL-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 332.36, ALogP 3.28, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): O=C(c1ccccc1O)c1cc(Br)ccc1O
InChIKey: PMWHELZQDIMHBK-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 293.12, ALogP 3.09, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CC(=O)N/N=C(/c1ccccc1O)c1cc(Br)ccc1O
InChIKey: DMQSEOCYTDGKGA-SDXDJHTJSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.18, ALogP 2.75, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC)cc1
InChIKey: OMFMVJIFYJSQOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.41, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: SNSNLYSCMWMQKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.53, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2C)cc1
InChIKey: VUYLXSIKSNZOAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: KFMAJMBHFFUEFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 1.56, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VVYMBKMZCNOTEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 3.75, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccncc1
InChIKey: FDFDWHTXHDGTDI-OVCLIPMQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by spectrophotometric method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cc(Cl)cc(Cl)c2)cc1
InChIKey: NIBGCIAABYMHBE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.25, ALogP 3.26, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): O=S(=O)(NNc1ccc(Br)cc1)c1ccccc1
InChIKey: RKBFGGAELMSVGA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 327.2, ALogP 2.75, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(NNc1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: WWYQFUUHPILXKG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.1, ALogP 3.52, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: IUWXGYUVFSGCGI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.23, ALogP 2.76, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: ONETXJYFHGFVAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 352.21, ALogP 2.63, HBA 4, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: MCQHCDLTXPDSRD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 413.29, ALogP 2.86, HBA 5, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: OSOZIMKAUGFLIM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.31, ALogP 3.49, HBA 4, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: QPEULQGQPJSUHK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.27, ALogP 2.77, HBA 4, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: JRANKDFHLDTFGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.24, ALogP 2.22, HBA 5, HBD 3, PSA 104.73, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: XHKFTHFLUUCVDW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 371.21, ALogP 2.45, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): CCCC(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ODMWZCBRHGGIGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 241.36, ALogP 2.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SWOITTWWCRUZRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 275.33, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CC1(C)CCn2nc(OCc3ccccc3)cc2C1=O
InChIKey: NAZKXYZVTNBTGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.33, ALogP 3.07, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCC1c1ccc(F)cc1
InChIKey: MJMDGAOVNJPSIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.37, ALogP 3.97, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): c1ccc(CNC2CCCn3nc(OCc4ccccc4)cc32)cc1
InChIKey: FGUFFVPXTSHUIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): O=C1CCCc2nc(COc3ccccc3)sc21
InChIKey: XKTDQENHRXIRMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 259.33, ALogP 3.24, HBA 4, HBD 0, PSA 39.19, QED 0.85
Compound (SMILES): FC1(F)CCCn2nc(COc3ccccc3)cc21
InChIKey: SNLKWQLCKVFTJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.27, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1
InChIKey: OJSIBCVIMJNEPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.6, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZFVVCDUGNZUROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALEMMLGEOXVXAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZRDFCKONTVQAEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: YVLKZDGETCKFNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UATOAAYTUTXGEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 3.33, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NGNZQSPFQJCBJQ-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 785.98, ALogP 4.72, HBA 7, HBD 6, PSA 192.03, QED 0.09
Compound (SMILES): COc1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1OC
InChIKey: BRFOUIGDZGRCOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by Ellman's method based Lineweaver-Burk plot analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.4, ALogP 4.66, HBA 5, HBD 0, PSA 57.9, QED 0.68
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIKey: USTGGVSHGSCRNI-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.46, ALogP 3.54, HBA 5, HBD 3, PSA 119.08, QED 0.34
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KSOYJUORDCGNMH-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of fMLP-induced calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 890.09, ALogP 5.95, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): CCCNc1cc(NC(=O)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: CSKJIIXTWHNKSV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.33, ALogP 4.78, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCNc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: OOYSDFNECMAJEG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.31, ALogP 5.06, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BQMSKLCEWBSPPY-CGSQRZAOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at Go2-q-coupled EBI2 (unknown origin) expressed in COS7 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 20 mins followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1
InChIKey: HKIZMJLDZKXRKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 454.39, ALogP 3.56, HBA 7, HBD 1, PSA 100.51, QED 0.45
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: WJGQBRYSRQIYNV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 497.37, ALogP 4.71, HBA 6, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: IDUYJRXRDSPPRC-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51
Measurement: Kd <= 39 nM (pChEMBL 7.408999919891357)
Descriptors: MW 527.4, ALogP 4.63, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZUZUSCXGJHXEMB-WXAVEZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human A2aAR expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.53, ALogP 1.81, HBA 9, HBD 4, PSA 125.55, QED 0.32
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KGGCZDIZKJMFPX-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.43, ALogP -0.16, HBA 8, HBD 4, PSA 139.18, QED 0.44
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CC1=CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AWJAGPZHVYVFHV-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of fMLP-induced calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 894.12, ALogP 6.6, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human FFA1 receptor expressed in U2OS cells
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: BHCQEPSHDIRJTJ-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 942.55, ALogP 8.04, HBA 11, HBD 2, PSA 128.36, QED 0.09
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: FOMCTVKMMBAIDT-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 941.56, ALogP 8.22, HBA 11, HBD 3, PSA 135.14, QED 0.05
Compound (SMILES): O=S(=O)(NC(=C1COC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: LAHWZVFLGBOMFJ-RRHRGVEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 982.61, ALogP 8.64, HBA 11, HBD 2, PSA 120.52, QED 0.09
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(C)c2)cc1
InChIKey: GBGZYTCLRMLGKW-HSZRJFAPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.48, ALogP 3.85, HBA 5, HBD 3, PSA 119.08, QED 0.33
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2C)cc1
InChIKey: QCHBYMVLJFALLE-HSZRJFAPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.48, ALogP 3.85, HBA 5, HBD 3, PSA 119.08, QED 0.33
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(F)c2)cc1
InChIKey: HQMUPQITASCZDE-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.45, ALogP 3.68, HBA 5, HBD 3, PSA 119.08, QED 0.33
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: UUKFVIZZWMAASJ-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.9, ALogP 4.2, HBA 5, HBD 3, PSA 119.08, QED 0.31
Compound (SMILES): CCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)COP(=O)(O)O
InChIKey: QRJUVXJBZLYAMH-XMMPIXPASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.51, ALogP 4.11, HBA 5, HBD 3, PSA 119.08, QED 0.3
Compound (SMILES): Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)COP(=O)(O)O)c(C)c2)cc1
InChIKey: YZTPYDULEPXFQO-XMMPIXPASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.51, ALogP 4.16, HBA 5, HBD 3, PSA 119.08, QED 0.32
Compound (SMILES): Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)COP(=O)(O)O)cc2C)cc1
InChIKey: YPIPRFGJCQAHLE-XMMPIXPASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.51, ALogP 4.16, HBA 5, HBD 3, PSA 119.08, QED 0.32
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZCVIBQLRHCRSAC-VPEWLHCBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.82, ALogP 5.44, HBA 5, HBD 2, PSA 79.23, QED 0.42
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCN1CCCC1
InChIKey: NVCOFRQWSVVFME-PETUGJSASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.65, ALogP 5.2, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCN1CCCC1
InChIKey: QZIKVFKIXMKOSX-HZMCFHPPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 433.68, ALogP 5.59, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1
InChIKey: RVAZQARFJLITGG-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
InChIKey: LJZUXAFCLNDUEH-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1
InChIKey: WITBCDMSYKOBCQ-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 949.56, ALogP 7.49, HBA 13, HBD 2, PSA 141.25, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC3(CN(Cc4ccccc4-c4ccc(Cl)cc4)C3)C2)cc1
InChIKey: WBFVGWKIKHEFQB-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 954.56, ALogP 8.04, HBA 11, HBD 2, PSA 128.36, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(P2(=O)CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: QWXWBPQARNNBMG-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 975.51, ALogP 8.22, HBA 11, HBD 2, PSA 142.19, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCP(=O)(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: WAOGOZYMYIVICZ-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 975.51, ALogP 9.1, HBA 11, HBD 2, PSA 142.19, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Oc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: CRIOULVLLPTCGQ-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 943.53, ALogP 8.76, HBA 11, HBD 2, PSA 134.35, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(=O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: SCMXOCDOJPSZPY-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 955.54, ALogP 8.81, HBA 11, HBD 2, PSA 142.19, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Sc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: CMSRPGYBJJCHJY-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 959.6, ALogP 9.48, HBA 11, HBD 2, PSA 125.12, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([S@@+]([O-])c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HLFFHNOYYAYEOQ-MQCLMNOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 975.6, ALogP 8.49, HBA 11, HBD 2, PSA 148.18, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([S@+]([O-])c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HLFFHNOYYAYEOQ-SXSVIVKPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 975.6, ALogP 8.49, HBA 11, HBD 2, PSA 148.18, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(S(=O)(=O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: LWSNCIQBWGAHSS-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 991.6, ALogP 8.16, HBA 12, HBD 2, PSA 159.26, QED 0.09
Compound (SMILES): N#CC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: UQEJYLDSUXJKJB-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 966.57, ALogP 9.07, HBA 11, HBD 2, PSA 148.91, QED 0.09
Compound (SMILES): NCC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: SSLLEFMIZYDOTP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 970.6, ALogP 8.5, HBA 11, HBD 3, PSA 151.14, QED 0.08
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: KMPPJGOVTXGJFJ-LDLOPFEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1013.62
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(CO)(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: XHOBCIPRGGKONP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 971.59, ALogP 8.54, HBA 11, HBD 3, PSA 145.35, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ncc(Cl)cn3)CC2)cc1
InChIKey: HJWCGHALJJDTGO-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1OC[C@@](O)(CO)[C@H]1O
InChIKey: TYIIHTIQHWAIAM-QGTPRVQTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.84, ALogP 0.71, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): Cc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIKey: AOTIJLLHMOIGTB-VGWMRTNUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal isomaltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.38, ALogP 0.76, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): COc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIKey: LSLFNXACKCUPBW-VGWMRTNUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal isomaltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.38, ALogP 0.46, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccc(O)cc2)[C@H](O)[C@H]1O
InChIKey: FSTMLQIUWBDDRD-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal isomaltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 281.35, ALogP 0.16, HBA 5, HBD 5, PSA 92.95, QED 0.48