lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2sc3c(c2c1)SCCCNC3=O
InChIKey: GGFLGGNNYKCRAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 279.39, ALogP 3.14, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ncc2sc3c(c2n1)SCCNC3=O
InChIKey: FTCSRLCKGZJDCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 267.33, ALogP 1.54, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(I)c2)cc1
InChIKey: AJGSEJWZBVVWIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 493.25, ALogP 3.81, HBA 4, HBD 1, PSA 77.98, QED 0.56
Compound (SMILES): COC(=O)c1cc(-c2cccc(I)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GIQTVOZKGOZEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 483.29, ALogP 2.58, HBA 6, HBD 1, PSA 104.28, QED 0.45
Compound (SMILES): COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QWETXVDAMAIHOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 483.29, ALogP 2.58, HBA 6, HBD 1, PSA 104.28, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KWODIPMMQSPOJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.31, ALogP 2.97, HBA 6, HBD 1, PSA 104.28, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1
InChIKey: MHADQHXBAAOHMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.31, ALogP 2.81, HBA 5, HBD 2, PSA 115.28, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(I)cc2)cc1
InChIKey: KONBTCQGPMFVDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.31, ALogP 2.81, HBA 5, HBD 2, PSA 115.28, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(I)c2)cc1
InChIKey: VKXLKCYWLXHZOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 492.26, ALogP 4.57, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
InChIKey: NIUAGEVCVWHMTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 492.26, ALogP 4.57, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): COC(=O)c1cc(-c2cccc(I)c2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: XYOVIKNERJUCKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 482.3, ALogP 3.33, HBA 6, HBD 0, PSA 78.26, QED 0.42
Compound (SMILES): COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: AGKOQQFGWBTQAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine purified COX1 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 482.3, ALogP 3.33, HBA 6, HBD 0, PSA 78.26, QED 0.42
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: WSIXKAHFCWLWHX-WYSYMYBTSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of full length Hepatitis C virus genotype 1b NS4B expressed in Escherichia coli
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 693.82, ALogP 3.2, HBA 9, HBD 3, PSA 173.1, QED 0.38
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: JXYSYDXTCQGOTL-QXURCLOISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 779.96, ALogP 4.3, HBA 10, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: RZDRIXVHILKLLP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: IYMUBQAVDWGMOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 280.29, ALogP 2.76, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: JHBSNTNTZSANRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 294.31, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: FXBWXCWDDWUCSK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.34, ALogP 3.39, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CCC1
InChIKey: XCUISAPLRLETKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.35, ALogP 3.54, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CCCC1
InChIKey: UEBJAZCBAZVERF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)c1ccc(F)cc1
InChIKey: BKEYPKXKFJPYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.35, ALogP 4.19, HBA 5, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CC1CCCC1)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: QGEFGRKOALZSHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.41, ALogP 4.32, HBA 5, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)cnc2-c2ccncc2)o1
InChIKey: IATOZURPNIOIDD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 320.35, ALogP 3.46, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
InChIKey: HDBIVURBHQQGPN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: HIXMVSBRCJHLQW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YAPJZGXRIHUBAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: GTPWPCYIYPRNLK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.35, ALogP 3.69, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ncco2)n1)C1CC1
InChIKey: ZUPUHAHWMGRZHY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cnco2)n1)C1CC1
InChIKey: WIPKZBPVDCSZIB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: OLQHRWUOMJTQKH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: XUYURJQIMYCWBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2Cl)c(-c2cccnc2)n1)C1CC1
InChIKey: IGWUTJXLJJODEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.8, ALogP 3.6, HBA 5, HBD 1, PSA 80.66, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2c(F)cncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: JSTVKVBTXCGTLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 353.33, ALogP 3.23, HBA 5, HBD 1, PSA 80.66, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
InChIKey: HUPNMGIBODMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccccc2F)n1)C1CC1
InChIKey: SVYGTBODIFTCOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.34, ALogP 3.83, HBA 4, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ncco2)n1)C1CC1
InChIKey: GEPUTKWSUKGITG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cnco2)n1)C1CC1
InChIKey: QRZYIOBBNKOVAA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
InChIKey: XMBUPPIEVAFYHO-KPZWWZAWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.83, ALogP 3.98, HBA 7, HBD 2, PSA 118.76, QED 0.67
Compound (SMILES): O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: UMCOFCBCHNSTKU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.94
Compound (SMILES): CCc1cc(=O)oc2nc(COc3ccccc3)[nH]c(=O)c12
InChIKey: AOSCHBGOTYTUOA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 3108 nM (pChEMBL 5.510000228881836)
Descriptors: MW 298.3, ALogP 2.02, HBA 5, HBD 1, PSA 85.19, QED 0.8
Compound (SMILES): CC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
InChIKey: BRWOJXBDKLPQCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): CCC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
InChIKey: AXWBLHOWESRPRK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 324.33, ALogP 3.33, HBA 4, HBD 1, PSA 75.96, QED 0.88
Compound (SMILES): CC(C)C1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
InChIKey: ZMVJDVWBFCCFRQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.35, ALogP 3.57, HBA 4, HBD 1, PSA 75.96, QED 0.87
Compound (SMILES): O=c1cc(CCCC2(C3CC3)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: JACYLBDBFSDTMN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 336.34, ALogP 3.33, HBA 4, HBD 1, PSA 75.96, QED 0.88
Compound (SMILES): O=c1cc(CCCC2(c3ccccc3)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DKYRUKZCEHDDCS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 3119 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.37, ALogP 3.87, HBA 4, HBD 1, PSA 75.96, QED 0.71
Compound (SMILES): O=c1cc(CCCC2(CO)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: MVKWHVDVWUXMAC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.3, ALogP 1.91, HBA 5, HBD 2, PSA 96.19, QED 0.85
Compound (SMILES): O=c1cc(CCCC2(F)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DNKJUZHUURYUHX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.26, ALogP 2.64, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SGEUEXJZQFSBNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.6, ALogP 6.5, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QLXBKYBHBQBEFT-NQLNTKRDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.62, ALogP 6.83, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCO
InChIKey: UGYSMGXRWBTMRZ-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.65, ALogP 6.69, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: JHBDBWRBUIIWSE-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.74, ALogP 8.61, HBA 3, HBD 2, PSA 58.56, QED 0.13
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(=O)O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: QBSUVBVVFJXUOM-DGPALRBDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Displacement of biotin-Ahx-PSpYVNVQN from Grb2-SH2 by competition binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 709.73, ALogP 3.68, HBA 6, HBD 7, PSA 219.43, QED 0.08
Compound (SMILES): O=c1cc(CCC2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: OPOSIEKSZAUDOI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.94
Compound (SMILES): O=c1cc(CCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: IZSPRNCPSKVMAY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.25, ALogP 2.16, HBA 4, HBD 1, PSA 75.96, QED 0.93
Compound (SMILES): O=c1cc(C2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: BZLHDLYMTJNPCY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.22, ALogP 2.08, HBA 4, HBD 1, PSA 75.96, QED 0.9
Compound (SMILES): O=c1cc(CC2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: SPGWRQGMAGIRPX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.25, ALogP 2.16, HBA 4, HBD 1, PSA 75.96, QED 0.94
Compound (SMILES): O=c1cc(CCCC2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: PXQQJHLJJRULMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): CC1CC(CCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)C1
InChIKey: RMGXDZQEZREJNX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.3, ALogP 2.79, HBA 4, HBD 1, PSA 75.96, QED 0.94
Compound (SMILES): O=c1cc(CCC2CC3(CC3)C2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: LWNHIERVOCUTNJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.31, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.94
Compound (SMILES): O=c1cc(C2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: XZGGNRFIYMHGQA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.19, ALogP 1.69, HBA 4, HBD 1, PSA 75.96, QED 0.88
Compound (SMILES): O=c1cc(CC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: GPOLHHXCTZEGLE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.22, ALogP 1.77, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): O=c1cc(CCCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: LEDFDZPKDTWQAN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.83
Compound (SMILES): CCc1cc(=O)oc2nc(C(F)(F)F)[nH]c(=O)c12
InChIKey: RQXOUAORGNKDSL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 260.17, ALogP 1.46, HBA 4, HBD 1, PSA 75.96, QED 0.84
Compound (SMILES): CCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: ZKZYHWXINWUQLX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 242.18, ALogP 1.38, HBA 4, HBD 1, PSA 75.96, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2nc(CF)[nH]c(=O)c12
InChIKey: ZDXXSJCBFVHYRL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 224.19, ALogP 0.91, HBA 4, HBD 1, PSA 75.96, QED 0.82
Compound (SMILES): CCc1cc(=O)oc2nc(C(F)Cl)[nH]c(=O)c12
InChIKey: MXIGPXSKAIBZSP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 258.64, ALogP 1.65, HBA 4, HBD 1, PSA 75.96, QED 0.83
Compound (SMILES): CCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12
InChIKey: AJKUHQWTPIKCLG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 6065 nM (pChEMBL 5.21999979019165)
Descriptors: MW 238.22, ALogP 1.47, HBA 4, HBD 1, PSA 75.96, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2nc(C(F)(F)c3ccccc3)[nH]c(=O)c12
InChIKey: WMBGEHGMRAXOEY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.28, ALogP 2.58, HBA 4, HBD 1, PSA 75.96, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: VJZAITNLLJYXEY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 6581 nM (pChEMBL 5.179999828338623)
Descriptors: MW 228.15, ALogP 1.12, HBA 4, HBD 1, PSA 75.96, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: YEAOCLYNRUPEOK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 4436 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.21, ALogP 1.77, HBA 4, HBD 1, PSA 75.96, QED 0.91
Compound (SMILES): CCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: YYCZNFQDNBAXBU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 270.24, ALogP 2.16, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): CCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: NHAKVIYYEYMPDA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.26, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.86
Compound (SMILES): CCCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: YSTFVIHLSZZNCD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 298.29, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.83
Compound (SMILES): CC(C)CCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIKey: FNJBKBBTBBGDEF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 284.26, ALogP 2.4, HBA 4, HBD 1, PSA 75.96, QED 0.93
Compound (SMILES): O=c1cc(CCC2CCCCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: QRVNEYKRNXJDLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.33, ALogP 3.33, HBA 4, HBD 1, PSA 75.96, QED 0.94
Compound (SMILES): CCc1cc(=O)oc2nc(S)[nH]c(=O)c12
InChIKey: AGWCOWNJAYMSIC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 224.24, ALogP 0.73, HBA 5, HBD 2, PSA 75.96, QED 0.55
Compound (SMILES): CCc1cc(=O)oc2nc[nH]c(=O)c12
InChIKey: DPQPRFPKXQMKPI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.17, ALogP 0.44, HBA 4, HBD 1, PSA 75.96, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2nc(C(C)C)[nH]c(=O)c12
InChIKey: ZAJSEPOBSDVHMH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.25, ALogP 1.56, HBA 4, HBD 1, PSA 75.96, QED 0.86
Compound (SMILES): CCCCc1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: JNBHABWKPNWWKO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.28, ALogP 1.78, HBA 4, HBD 1, PSA 75.96, QED 0.89
Compound (SMILES): CCc1cc(=O)oc2nc(CCc3ccccc3)[nH]c(=O)c12
InChIKey: IERJORUUONMJDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.22, HBA 4, HBD 1, PSA 75.96, QED 0.8
Compound (SMILES): CCc1cc(=O)oc2nc(C3CC3)[nH]c(=O)c12
InChIKey: AGNDNMCPGBWVBF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.32, HBA 4, HBD 1, PSA 75.96, QED 0.85
Compound (SMILES): C=C(C)c1nc2oc(=O)cc(CC)c2c(=O)[nH]1
InChIKey: GYLPBRXUDJTBGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.47, HBA 4, HBD 1, PSA 75.96, QED 0.85
Compound (SMILES): CCc1cc(=O)oc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12
InChIKey: PRCHVHHSRHWAIW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.27, ALogP 3.12, HBA 4, HBD 1, PSA 75.96, QED 0.78
Compound (SMILES): CCc1cc(=O)oc2nc(C(=O)OC)[nH]c(=O)c12
InChIKey: MJLAQPZDJNEMAT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.21, ALogP 0.23, HBA 6, HBD 1, PSA 102.26, QED 0.76
Compound (SMILES): CCc1cc(=O)oc2nc(C#N)[nH]c(=O)c12
InChIKey: TVDGYVBQFFZDGJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.18, ALogP 0.31, HBA 5, HBD 1, PSA 99.75, QED 0.74
Compound (SMILES): CCc1cc(=O)oc2nc(CN3CCCCC3)[nH]c(=O)c12
InChIKey: LJZVGHNHXAOWEF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 1.42, HBA 5, HBD 1, PSA 79.2, QED 0.92
Compound (SMILES): CCc1cc(=O)oc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c12
InChIKey: KBDCZSGENUPLME-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 1.41, HBA 6, HBD 1, PSA 110.1, QED 0.76
Compound (SMILES): CCc1cc(=O)oc2nc(CO)[nH]c(=O)c12
InChIKey: FYHSHZJBHSURTL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 222.2, ALogP -0.07, HBA 5, HBD 2, PSA 96.19, QED 0.74
Compound (SMILES): CCc1cc(=O)oc2nc(COC)[nH]c(=O)c12
InChIKey: NDXSDBRPEPFABN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 3393 nM (pChEMBL 5.46999979019165)
Descriptors: MW 236.23, ALogP 0.59, HBA 5, HBD 1, PSA 85.19, QED 0.84
Compound (SMILES): CCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: ZUBRFFJWNWKMRB-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 399.9, ALogP 1.46, HBA 7, HBD 4, PSA 103.04, QED 0.61
Compound (SMILES): CCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: JKOQOAJFFSMSQL-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.95, ALogP 2.24, HBA 7, HBD 4, PSA 103.04, QED 0.54
Compound (SMILES): CCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: JDVJSAMBXSXOKR-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 441.98, ALogP 2.63, HBA 7, HBD 4, PSA 103.04, QED 0.47
Compound (SMILES): CCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: SZPXRYYNSRDUBE-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456, ALogP 3.03, HBA 7, HBD 4, PSA 103.04, QED 0.43
Compound (SMILES): CCCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: ZFVGUFSBXHKNSP-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 470.03, ALogP 3.42, HBA 7, HBD 4, PSA 103.04, QED 0.4
Compound (SMILES): CC(C)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: ZLNGXQMKCPSPOD-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.92, ALogP 2.03, HBA 7, HBD 4, PSA 103.04, QED 0.6
Compound (SMILES): C/C=C(\C)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: SHPLXKFUHIGDKW-SOWNGPAHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.93, ALogP 2.33, HBA 7, HBD 4, PSA 103.04, QED 0.59
Compound (SMILES): C=CCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: GYKZETGGBYHDGE-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 411.91, ALogP 1.63, HBA 7, HBD 4, PSA 103.04, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JJUHNMTUMKOHET-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.96, ALogP 2.56, HBA 7, HBD 4, PSA 103.04, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HEFPDGCKBMYHFH-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 453.99, ALogP 2.95, HBA 7, HBD 4, PSA 103.04, QED 0.55
Compound (SMILES): CCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: NWVMPFYJHUUMON-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 415.9, ALogP 1.3, HBA 8, HBD 4, PSA 112.27, QED 0.56
Compound (SMILES): CCCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: UURYPUBZSHBLEW-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 429.92, ALogP 1.69, HBA 8, HBD 4, PSA 112.27, QED 0.53
Compound (SMILES): CCCCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: HMFFJAUKMVQXTN-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 443.95, ALogP 2.08, HBA 8, HBD 4, PSA 112.27, QED 0.46
Compound (SMILES): CCCCCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: MHVLUKCPMDEWSA-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 457.98, ALogP 2.47, HBA 8, HBD 4, PSA 112.27, QED 0.43
Compound (SMILES): CCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: NKWXZHKUISDXIN-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.96, ALogP 2.01, HBA 8, HBD 4, PSA 103.04, QED 0.52
Compound (SMILES): CCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: FAHJEBQCCSGNCC-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 445.99, ALogP 2.4, HBA 8, HBD 4, PSA 103.04, QED 0.49
Compound (SMILES): CCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: ATPKOTBUCBMKCO-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.02, ALogP 2.79, HBA 8, HBD 4, PSA 103.04, QED 0.36
Compound (SMILES): CCCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: QDMONWYACIIUKC-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.04, ALogP 3.18, HBA 8, HBD 4, PSA 103.04, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UDRCKFIYUBJBAB-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 447.94, ALogP 2.57, HBA 7, HBD 4, PSA 103.04, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RMQIOFCXWNKZEV-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 465.93, ALogP 2.71, HBA 7, HBD 4, PSA 103.04, QED 0.46