lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1CCN(c2cc3c(cc2C#Cc2ccccc2)NC(=O)CC(c2cccc(C#N)c2)=N3)CC1
InChIKey: UQTVJVBFZCOSHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.56, ALogP 5.04, HBA 5, HBD 1, PSA 77.72, QED 0.54
Compound (SMILES): COc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: ZVSMESDSZFNDMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.43, ALogP 4.43, HBA 4, HBD 1, PSA 74.48, QED 0.66
Compound (SMILES): COCCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: XOMMFNLLVVFUCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.48, ALogP 4.45, HBA 5, HBD 1, PSA 83.71, QED 0.47
Compound (SMILES): N#Cc1cccc(C2=Nc3cc(OCC(=O)O)c(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: UPCLTFDFFFRBGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.44, ALogP 3.88, HBA 5, HBD 2, PSA 111.78, QED 0.6
Compound (SMILES): N#Cc1cccc(C2=Nc3cc(OCC(N)=O)c(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: IOFJIWXWYVGYMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.46, ALogP 3.29, HBA 5, HBD 2, PSA 117.57, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)COc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: MLZUWIXOZSVZKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.56, ALogP 4.71, HBA 5, HBD 2, PSA 103.58, QED 0.52
Compound (SMILES): N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: NMVLUUKGEXUMHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.44, ALogP 4.32, HBA 5, HBD 1, PSA 98.27, QED 0.64
Compound (SMILES): O=C1CC(c2cccc(C(F)(F)F)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: IXJGJYLLVMUWQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.39, ALogP 5.57, HBA 2, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2
InChIKey: SCWDIXHHIUWDED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 250.3, ALogP 3.46, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccc(CN2C[C@H]3CC[C@H](O)[C@@H]2CN3Cc2ccccc2)cc1
InChIKey: UKLXQJXIZVDGOI-HJNYFJLDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 352.48, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3Cc2ccccc2)cc1
InChIKey: UKLXQJXIZVDGOI-KSEOMHKRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.48, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1ccc(CN2C[C@H]3CC[C@@H](O)[C@@H]2CN3Cc2ccccc2)cc1
InChIKey: UKLXQJXIZVDGOI-BAGYTPMASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 352.48, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1ccc(CN2C[C@@H]3CC[C@H](O)[C@H]2CN3Cc2ccccc2)cc1
InChIKey: UKLXQJXIZVDGOI-NNWRFLSQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 352.48, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1ccc(CN2C[C@H]3CC[C@H](OC)[C@@H]2CN3Cc2ccccc2)cc1
InChIKey: POPWLHRAAOBVED-PUHATCMVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 366.51, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COc1ccc(CN2C[C@@H]3CC[C@@H](OC)[C@H]2CN3Cc2ccccc2)cc1
InChIKey: POPWLHRAAOBVED-MDNUFGMLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.51, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COc1ccc(CN2C[C@H]3CC[C@@H](OC)[C@@H]2CN3Cc2ccccc2)cc1
InChIKey: POPWLHRAAOBVED-AKIFATBCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.51, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COc1ccc(CN2C[C@@H]3CC[C@H](OC)[C@H]2CN3Cc2ccccc2)cc1
InChIKey: POPWLHRAAOBVED-WWNPGLIZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.51, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): Cc1c[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)n1
InChIKey: JBAQDPIFUIUCNE-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)cnc1C
InChIKey: WHUBOKOSZQHFMF-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(C)[nH]c1=O
InChIKey: TWSRDAXUNZOGLO-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(C)nc1C
InChIKey: DTNHVTPFYKNWRV-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(C)[nH]c1=O
InChIKey: HWDRXUZQHRTTNY-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.47, ALogP 1.33, HBA 5, HBD 4, PSA 121.1, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCc1nc(C)c(C)[nH]c1=O
InChIKey: PIBSPZBPWRXUQW-INIZCTEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.44, ALogP 0.94, HBA 5, HBD 4, PSA 121.1, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1nc(C)c(C)[nH]c1=O
InChIKey: WDZPUCTUFBNLJB-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.42, ALogP 0.9, HBA 5, HBD 4, PSA 121.1, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: JEGWUGKGNRTWAQ-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.57, ALogP 2.61, HBA 5, HBD 4, PSA 121.1, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: PGAGKGJAPYCCML-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 462.59, ALogP 3, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: RMDHBUSXNKWAQY-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 462.59, ALogP 2.8, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: WWIITMRTVKXCDD-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 0.125 nM (pChEMBL 9.899999618530273)
Descriptors: MW 476.62, ALogP 3.19, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: PFRMPRUILAXAIG-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: RLTVFWLIKGNVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 3487 nM (pChEMBL 5.460000038146973)
Descriptors: MW 487.47, ALogP 5.98, HBA 4, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LOJORHPOXAEPAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 501.5, ALogP 6.29, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: BVFYJVGNRKVVMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 515.53, ALogP 6.54, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)c2)ccc1OC(C)(C)C(=O)O
InChIKey: VSZYTEINNZOPPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 521.92, ALogP 6.63, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HSTVLXWZJQXEFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 505.46, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Br)c2)ccc1OC(C)(C)C(=O)O
InChIKey: CTYVDIYMCVWPJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 566.37, ALogP 6.74, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: SOKGUCREKPAHNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 10313 nM (pChEMBL 4.989999771118164)
Descriptors: MW 555.47, ALogP 7, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Oc3ccccc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: KJSHBUOTUBSIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 579.57, ALogP 7.77, HBA 5, HBD 2, PSA 94.09, QED 0.2
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: ZLJFPKMNDWYDBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 517.5, ALogP 5.99, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: FGPOTUPYQZSXAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1749 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.53, ALogP 5.58, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(Cl)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: QNZSBQPWPIGOBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 7154 nM (pChEMBL 5.139999866485596)
Descriptors: MW 467.95, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: PMPUQJLQCPEQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 517.5, ALogP 6.17, HBA 5, HBD 2, PSA 94.09, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: JXSFJFACNMJREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 463.53, ALogP 5.28, HBA 5, HBD 2, PSA 94.09, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LVTFMCYHAXZDHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.27, HBA 4, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc1Oc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DAATXYRCHMUOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: LJWSDVCKSQBSFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: SRVDNSQKPDOZJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: DKIFKNHRBFRHBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HNESZXCOTZCFMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIKey: SWUZQDVMRRMTCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.48, ALogP 6.06, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4c(Cl)cccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: NXOVPNGYQKFFLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: KSMLIIWEQBYUKA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 196.16, ALogP 1.33, HBA 4, HBD 2, PSA 92.47, QED 0.56
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: CVKRLGZUCIHMHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 10034 nM (pChEMBL 5)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4ccc(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: HCQZMPXPNBXDCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): CCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: XPLTXYDVYDWSSO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 210.19, ALogP 1.72, HBA 4, HBD 2, PSA 92.47, QED 0.58
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Br)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: IKOKYJMUUWLNCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 7457 nM (pChEMBL 5.130000114440918)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): CCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: OVDGUTHABMXVMI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 224.22, ALogP 2.11, HBA 4, HBD 2, PSA 92.47, QED 0.59
Compound (SMILES): C=CCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: CLXPQLMFDNLGKL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 222.2, ALogP 1.89, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O
InChIKey: UWORFOWXVNUTEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 4865 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)c(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: DCPNQRIWTPRDLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 4352 nM (pChEMBL 5.360000133514404)
Descriptors: MW 497.38, ALogP 6.52, HBA 3, HBD 3, PSA 91.42, QED 0.26
Compound (SMILES): CCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: PATRMRVHZVOHEB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.24, ALogP 2.5, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: LCOLZKUTZKYABX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.96, ALogP 5.88, HBA 4, HBD 2, PSA 80.56, QED 0.33
Compound (SMILES): CCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: UWQVAPHNEYAQKF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 252.27, ALogP 2.9, HBA 4, HBD 2, PSA 92.47, QED 0.44
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3[nH]c4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: RNGBTTOZWKPKDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 2104 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.96, ALogP 6.18, HBA 3, HBD 3, PSA 91.42, QED 0.28
Compound (SMILES): CC(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: NUPCSJZDHMGMBF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 224.22, ALogP 2.11, HBA 4, HBD 2, PSA 92.47, QED 0.6
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: SYVYIPUEDUCDLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfonyl)-amino}-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.99, ALogP 6.19, HBA 4, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: OLSUHVQNYCQQTK-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 10257 nM (pChEMBL 4.989999771118164)
Descriptors: MW 537.03, ALogP 7.14, HBA 4, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: WQCJKMGDGUHOFD-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha
Measurement: IC50 = 9336 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.06, ALogP 7.87, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CCC(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: DQBNOZHZXARJLB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 238.24, ALogP 2.5, HBA 4, HBD 2, PSA 92.47, QED 0.61
Compound (SMILES): CCC(CC)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: POAMAAURYZLIOI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 252.27, ALogP 2.89, HBA 4, HBD 2, PSA 92.47, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIKey: IKTICLQCJRBVRS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 222.2, ALogP 1.87, HBA 4, HBD 2, PSA 92.47, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIKey: YKUPTEKCNIUDJQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 236.23, ALogP 2.26, HBA 4, HBD 2, PSA 92.47, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIKey: CNIQZZBIZUJGQB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 250.25, ALogP 2.65, HBA 4, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): CC(C)C(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: NKIPJFDNKXCEBX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 252.27, ALogP 2.75, HBA 4, HBD 2, PSA 92.47, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: UGUUCNPLYAGMNG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: HTJMGTZCEDFKQS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.24, ALogP 2.55, HBA 4, HBD 2, PSA 109.54, QED 0.66
Compound (SMILES): COCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: RSCXWQLDHNTXQJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 240.21, ALogP 1.35, HBA 5, HBD 2, PSA 101.7, QED 0.44
Compound (SMILES): COCC(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: WMLYYGQBRFDPGN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.24, ALogP 1.74, HBA 5, HBD 2, PSA 101.7, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: WIIMOPLUSIGAGH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 637.69, ALogP 4.63, HBA 7, HBD 3, PSA 112.77, QED 0.18
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCN=[N+]=[N-])nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: ZNJLPXWIXASRTR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 749.79, ALogP 5.09, HBA 11, HBD 3, PSA 192.24, QED 0.07
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCN=[N+]=[N-])nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: IGCPPZLMZMFVBG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 793.84, ALogP 5.11, HBA 12, HBD 3, PSA 201.47, QED 0.05
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCN=[N+]=[N-])nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: JVXOVGNWTALUNE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 837.89, ALogP 5.13, HBA 13, HBD 3, PSA 210.7, QED 0.04
Compound (SMILES): O=C(O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIKey: XZOJOADZBOXPHS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 266.25, ALogP 1.88, HBA 5, HBD 2, PSA 101.7, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: ZXBMWJZLUDXEPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 210.19, ALogP 1.36, HBA 4, HBD 1, PSA 83.68, QED 0.6
Compound (SMILES): CCCN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: BTUXDHDGZYFYKO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 238.24, ALogP 2.14, HBA 4, HBD 1, PSA 83.68, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: VOFUNOGTXBURFB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.24, ALogP 2.14, HBA 4, HBD 1, PSA 83.68, QED 0.63
Compound (SMILES): CCCN(CCC)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: ACJQPPTURSKFLV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.3, ALogP 2.92, HBA 4, HBD 1, PSA 83.68, QED 0.61
Compound (SMILES): O[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DIYWRNLYKJKHAM-MDOVXXIYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 356.37, ALogP 2.51, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): O=C(O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: MKTQASLRSMDHRE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 1.89, HBA 4, HBD 1, PSA 83.68, QED 0.64
Compound (SMILES): CNc1ccc(C(=O)O)cn1
InChIKey: YDKUKBAONMWJHB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 152.15, ALogP 0.82, HBA 3, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): CCNc1ccc(C(=O)O)cn1
InChIKey: SDLJJCXFXNLGDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 166.18, ALogP 1.21, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CCCNc1ccc(C(=O)O)cn1
InChIKey: ZUOMBFMTDPEMAZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 180.21, ALogP 1.6, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCOCCN=[N+]=[N-])nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: AQQAQZVUIQCLPO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 881.95, ALogP 5.14, HBA 14, HBD 3, PSA 219.93, QED 0.03
Compound (SMILES): C=CCNc1ccc(C(=O)O)cn1
InChIKey: LOLMTHLRZHBMAD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 178.19, ALogP 1.38, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCOCCOCCOCCN=[N+]=[N-])nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: KUHKEVKJEUYMSR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 926, ALogP 5.16, HBA 15, HBD 3, PSA 229.16, QED 0.03
Compound (SMILES): CCCCNc1ccc(C(=O)O)cn1
InChIKey: AABHMQVNLULEDP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 194.23, ALogP 1.99, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCCCCNc1ccc(C(=O)O)cn1
InChIKey: QICPWPPBMOIEAC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 208.26, ALogP 2.38, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(C(=O)O)cn1
InChIKey: ORJYNQYULBKEFU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 180.21, ALogP 1.6, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCC(C)Nc1ccc(C(=O)O)cn1
InChIKey: SEDZGJNHMFSFAG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 194.23, ALogP 1.99, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCC(CC)Nc1ccc(C(=O)O)cn1
InChIKey: PLVZBCKDMZBALF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 208.26, ALogP 2.38, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(O)c1ccc(NC2CC2)nc1
InChIKey: BJWSFKCKOOIPSA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 178.19, ALogP 1.35, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(O)c1ccc(NC2CCC2)nc1
InChIKey: LZWLZLRNQVXTNI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 192.22, ALogP 1.74, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.39, ALogP -1.81, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCn5cc(CNC(=O)c6cn(Cc7c(F)cccc7F)c7nc(-c8ccc(NC(=O)NCC)cc8)c(CN(C)Cc8ccccc8)n7c6=O)nn5)nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: JMIYNLGXKUFZQK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1387.48
Compound (SMILES): O=C(O)c1ccc(NC2CCCC2)nc1
InChIKey: NTZIBYIWQQIOAV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 206.24, ALogP 2.13, HBA 3, HBD 2, PSA 62.22, QED 0.79
Compound (SMILES): CC(C)CNc1ccc(C(=O)O)cn1
InChIKey: YNUSAOSZLXIIHK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 194.23, ALogP 1.85, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)NCc4cn(CCOCCn5cc(CNC(=O)c6cn(Cc7c(F)cccc7F)c7nc(-c8ccc(NC(=O)NCC)cc8)c(CN(C)Cc8ccccc8)n7c6=O)nn5)nn4)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: MUERBOYQZKYCQY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1431.53
Compound (SMILES): CC(C)C(C)Nc1ccc(C(=O)O)cn1
InChIKey: MZWRJMMAXLYVJG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 208.26, ALogP 2.24, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): O=C(O)c1ccc(Nc2ccccc2)nc1
InChIKey: OMGPNSFUSJHLFT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b receptor transfected in CHOK1 cells assessed as reversal of forskolin-induced cAMP elevating effect by whole cell assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 214.22, ALogP 2.52, HBA 3, HBD 2, PSA 62.22, QED 0.82