lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1ncc(SCc2ccccn2)cc1Oc1cccnc1C
InChIKey: BFVGHCDGWVFTSA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 9295 nM (pChEMBL 5.03000020980835)
Descriptors: MW 381.46, ALogP 4.02, HBA 6, HBD 2, PSA 89.03, QED 0.63
Compound (SMILES): CNC(=O)Nc1ncc(SCc2ccccc2)cc1Oc1cccnc1C
InChIKey: IMMMYNDGTLNAJM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 380.47, ALogP 4.62, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): CNC(=O)Nc1ncc(SCCCO)cc1Oc1cccnc1C
InChIKey: MHTIQEWJQGVICA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.43, ALogP 2.8, HBA 6, HBD 3, PSA 96.37, QED 0.53
Compound (SMILES): CNC(=O)Nc1ncc(SCCCOC)cc1Oc1cccnc1C
InChIKey: DEEDZFNFVOWYCU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase in presence of 4% HSA
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.46, ALogP 3.46, HBA 6, HBD 2, PSA 85.37, QED 0.55
Compound (SMILES): CNC(=O)Nc1ncc(SCC2CCOCC2)cc1Oc1cccnc1C
InChIKey: KBCSVELGNOMACO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 388.49, ALogP 3.85, HBA 6, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: YCWLFLYOMFXNRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.51, ALogP 2.59, HBA 5, HBD 2, PSA 105.47, QED 0.62
Compound (SMILES): COc1cccc(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1S(=O)(=O)c1ccccc1
InChIKey: QRAGMNPZUMHBNU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.53, ALogP 2.6, HBA 6, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: FJIQYKPENVNXSG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.5, ALogP 3.61, HBA 5, HBD 2, PSA 105.47, QED 0.53
Compound (SMILES): Cc1c(Cc2ccc(C(=O)O)cc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: DZVZXXLXINNFHV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.51, ALogP 2.29, HBA 6, HBD 3, PSA 142.77, QED 0.47
Compound (SMILES): COC(=O)c1ccc(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c(S(=O)(=O)c2ccccc2)c1
InChIKey: VUZHPJPVHMKDDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.54, ALogP 2.38, HBA 7, HBD 2, PSA 131.77, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c(S(=O)(=O)c2ccccc2)c1
InChIKey: RQYVAAFSDKYCSQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.56, ALogP 1.95, HBA 6, HBD 3, PSA 134.57, QED 0.46
Compound (SMILES): Cc1c(Cc2cc(F)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: HHANVWRGZTYQGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 456.5, ALogP 2.73, HBA 5, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: LTJKQLWDQZZPRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 468.53, ALogP 2.6, HBA 6, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): Cc1c(Cc2cc(Br)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: PICNNOXVSOCUFK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 517.4, ALogP 3.35, HBA 5, HBD 2, PSA 105.47, QED 0.52
Compound (SMILES): Cc1c(Cc2cc(C#N)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: LSQBPNGBTTUPBX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.52, ALogP 2.46, HBA 6, HBD 2, PSA 129.26, QED 0.58
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccccc2)c1Cc1c2c(n(CC(=O)O)c1C)CCNC2=O
InChIKey: PQPDMOKOYXMXQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.53, ALogP 2.6, HBA 6, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2F)c2c(n1CC(=O)O)CCNC2=O
InChIKey: KNFAWQDRKSDAIB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.5, ALogP 2.73, HBA 5, HBD 2, PSA 105.47, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(F)c2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: XXFNFZUDTORRKP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.5, ALogP 2.73, HBA 5, HBD 2, PSA 105.47, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: UXAWULDWKIHITE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.95, ALogP 3.24, HBA 5, HBD 2, PSA 105.47, QED 0.57
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccccc2Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: ZERQTPKKHWULGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.53, ALogP 2.6, HBA 6, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)c2ccccc2Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: PYQGQUKHSOSCST-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.56, ALogP 1.95, HBA 6, HBD 3, PSA 134.57, QED 0.46
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: QMZPPFYNOLQKII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 456.5, ALogP 2.73, HBA 5, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: UUQIPFMOPZJVIO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 472.95, ALogP 3.24, HBA 5, HBD 2, PSA 105.47, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)cc1
InChIKey: NELICMMPNOTHSU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 468.53, ALogP 2.6, HBA 6, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: WROJWHDKZMSTDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 522.5, ALogP 3.49, HBA 6, HBD 2, PSA 114.7, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: OMVOUBZSSLHWBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.52, ALogP 2.74, HBA 6, HBD 2, PSA 114.7, QED 0.5
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1[C@@H](C)C(=O)O)CCNC2=O
InChIKey: IQDXZGYCIJDZGT-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 452.53, ALogP 3.15, HBA 5, HBD 2, PSA 105.47, QED 0.6
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1[C@H](C)C(=O)O)CCNC2=O
InChIKey: IQDXZGYCIJDZGT-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.53, ALogP 3.15, HBA 5, HBD 2, PSA 105.47, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccccc1Cc1c2c(n(CC(=O)O)c1C)CCNC2=O
InChIKey: XEXVNTNOMKNJOF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.46, ALogP 1.55, HBA 5, HBD 2, PSA 105.47, QED 0.78
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: BTDIRPDCLNJVOL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.55, ALogP 2.86, HBA 5, HBD 2, PSA 105.47, QED 0.71
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: HRGULNRFHFQQSC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.51, ALogP 0.78, HBA 6, HBD 2, PSA 117.94, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)N(C)Cc2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: YRKIDDRSKOLBFL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.57, ALogP 2.58, HBA 5, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(S(C)(=O)=O)cc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: OZFUYXCCFGIPPN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.43, ALogP 1.16, HBA 5, HBD 2, PSA 105.47, QED 0.81
Compound (SMILES): Cc1c(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: YHTDOUCREIGWLO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.51, ALogP 2.59, HBA 5, HBD 2, PSA 105.47, QED 0.62
Compound (SMILES): Cc1c(Cc2ccc(S(=O)(=O)Cc3ccccc3)cc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: DQQNRVPMTPKLCS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.53, ALogP 2.73, HBA 5, HBD 2, PSA 105.47, QED 0.57
Compound (SMILES): Cc1c(Cc2ccccc2Cn2ccnn2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: GFADBROOLTULHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.42, ALogP 1.4, HBA 6, HBD 2, PSA 102.04, QED 0.67
Compound (SMILES): CCN(Cc1ccccc1Cc1c2c(n(CC(=O)O)c1C)CCNC2=O)C(=O)C1CC1
InChIKey: DTOPAFQVLZEENR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.51, ALogP 2.52, HBA 4, HBD 2, PSA 91.64, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2C(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: ZAJHJGGYKFOWHU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.45, ALogP 2.99, HBA 4, HBD 2, PSA 88.4, QED 0.62
Compound (SMILES): Cc1c(Cc2ccccc2C(O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: HDVBEDMMBCIRJM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.47, ALogP 2.84, HBA 4, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2Cc2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: JALLAPMJQGLNSV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.47, ALogP 3.35, HBA 3, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cc1c(Cc2ccccc2-c2cccc3ccccc23)c2c(n1CC(=O)O)CCNC2=O
InChIKey: GTEATHPHHSHMEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.5, ALogP 4.58, HBA 3, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cc1c(Cc2ccccc2Oc2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: XGXPKFIOILKHBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.44, ALogP 3.55, HBA 4, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C)C2=O
InChIKey: YJHGHJANMIPGIY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.53, ALogP 2.93, HBA 5, HBD 1, PSA 96.68, QED 0.62
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(Cc1ccccc1)C2=O
InChIKey: LVIZOSBWGKBSCS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 528.63, ALogP 4.5, HBA 5, HBD 1, PSA 96.68, QED 0.36
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C(C)C)C2=O
InChIKey: QYHWVKDNADRQQG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.59, ALogP 3.71, HBA 5, HBD 1, PSA 96.68, QED 0.56
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C(C)C(F)(F)F)C2=O
InChIKey: CLVQABDKMKSHTQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.56, ALogP 4.25, HBA 5, HBD 1, PSA 96.68, QED 0.49
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
InChIKey: PVIRIKDEWLWATL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.56, ALogP 3.37, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
InChIKey: UBFYVVDMEDFUDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.55, ALogP 3.51, HBA 5, HBD 2, PSA 105.47, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CC(C)(C)NC3=O)c1
InChIKey: VOAVYLYOBQTDPK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.58, ALogP 3.52, HBA 6, HBD 2, PSA 114.7, QED 0.47
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(Cl)nccc2n1CC(=O)O
InChIKey: IRJONEZYJNIUEK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.94, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.43
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(=O)[nH]ccc2n1CC(=O)O
InChIKey: YVPUXDJWGLUKKO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.49, ALogP 3.15, HBA 5, HBD 2, PSA 109.23, QED 0.48
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(=O)n(C)ccc2n1CC(=O)O
InChIKey: DQJGIQPAKWLZLE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 450.52, ALogP 3.16, HBA 6, HBD 1, PSA 98.37, QED 0.49
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(=O)n(C(F)F)ccc2n1CC(=O)O
InChIKey: XVYBPBSMWQYSDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 486.5, ALogP 4.01, HBA 6, HBD 1, PSA 98.37, QED 0.43
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc2cnn(C)c12)C(=O)C1CC1
InChIKey: PIHGNZPRKVGQAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.47, ALogP 4.64, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc2cn(C)nc12)C(=O)C1CC1
InChIKey: NRODNZXKUBOHON-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.47, ALogP 4.64, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cn2cnnc12)C(=O)C1CC1
InChIKey: VEMLDKOVZZMSFA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.43, ALogP 3.8, HBA 5, HBD 1, PSA 87.8, QED 0.6
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cn2ccnc12)C(=O)C1CC1
InChIKey: RCTZKBLBFRDXNO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cn2nccc12)C(=O)C1CC1
InChIKey: LXACOOBAWOKSPD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccnn2c1)C(=O)C1CC1
InChIKey: HQNVJESUZFWSCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2cccn2c1)C(=O)C1CC1
InChIKey: SYRZIEXWRATVPQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.45, ALogP 5.01, HBA 3, HBD 1, PSA 62.02, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIKey: QSCQYNXQLOPYJJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIKey: XURSVQTVTFZLQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.45, ALogP 5.17, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1
InChIKey: CZGZFDOOOYDJSX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1
InChIKey: VSDUXEZKQSDGKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccccc21)C(=O)C1CC1
InChIKey: HSRJPBZJRGMBHB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 444.45, ALogP 5.03, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIKey: BUAAXOZBOZWLJY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.44, ALogP 4.43, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1
InChIKey: SSQMGUDUAMUTDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccncn12)C(=O)C1CC1
InChIKey: ZJMZQFSJLKKBBB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1
InChIKey: DZRJSAVIVKXNHH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding at 1 to 5 uM preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis relative to control
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.44, ALogP 4.41, HBA 4, HBD 1, PSA 74.91, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: XEVJNZJFNPNRFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 391.47, ALogP 3.72, HBA 4, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): CCN(Cc1cc(C(=O)NCCc2ccccc2)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: QFRZMTIOERYFFN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.65, ALogP 4.69, HBA 5, HBD 2, PSA 104.53, QED 0.29
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCOCC2)cc1Oc1cccnc1C
InChIKey: JALZBSKFWWSHNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.47, ALogP 3.6, HBA 6, HBD 2, PSA 85.37, QED 0.83
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCN(C(=O)OC(C)(C)C)CC2)cc1Oc1cccnc1C
InChIKey: GWPGRDSUKXWFFI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 473.6, ALogP 4.82, HBA 7, HBD 2, PSA 105.68, QED 0.64
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCN(C(C)=O)CC2)cc1Oc1cccnc1C
InChIKey: ZFQFBPPMMBJIKT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.52, ALogP 3.43, HBA 6, HBD 2, PSA 96.45, QED 0.78
Compound (SMILES): CNC(=O)Nc1ncc(SC2CCN(S(C)(=O)=O)CC2)cc1Oc1cccnc1C
InChIKey: QEBDWFSFDGBWIT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of purified human glucokinase isoform 3 (13 to 466 aa) using 5 mM glucose by spectrophotometry in presence of NAD+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 451.57, ALogP 2.84, HBA 7, HBD 2, PSA 113.52, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIKey: POCVWVURFWNCKU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.54, ALogP 2.88, HBA 7, HBD 0, PSA 94.91, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIKey: LODAPOVAEGMKHO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 2.49, HBA 7, HBD 0, PSA 94.91, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIKey: DVWVHROLZABXOW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 2.24, HBA 7, HBD 0, PSA 94.91, QED 0.74
Compound (SMILES): CC(C)OC(=O)N1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIKey: KDRPFAOZVPZIFC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 2.1, HBA 7, HBD 0, PSA 94.91, QED 0.71
Compound (SMILES): CC(C)OC(=O)N1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1
InChIKey: NVQAIOSNVHCKIG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.46, ALogP 1.85, HBA 7, HBD 0, PSA 94.91, QED 0.75
Compound (SMILES): CC(C)OC(=O)N1CCCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIKey: DRWSBUQCWOFAFF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.54, ALogP 3.02, HBA 7, HBD 0, PSA 94.91, QED 0.7
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIKey: FZWDBBMILHMWQZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 434.51, ALogP 2.63, HBA 7, HBD 0, PSA 94.91, QED 0.72
Compound (SMILES): CC(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Oc1ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c1)C2
InChIKey: QSOXJLVLVFTLOY-QZTJIDSGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.55, ALogP 3.16, HBA 7, HBD 0, PSA 94.91, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIKey: DYTGIMMOPCQYNV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.54, ALogP 3.02, HBA 7, HBD 0, PSA 94.91, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)Oc4ccccc4)CC3)cc2=O)cc1
InChIKey: UEWNKJSDOXBAMN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.53, ALogP 3.28, HBA 7, HBD 0, PSA 94.91, QED 0.57
Compound (SMILES): CCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1
InChIKey: DJOMJPWMQCDQQR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.55, ALogP 2.64, HBA 8, HBD 0, PSA 94.39, QED 0.57
Compound (SMILES): CCc1ccc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1
InChIKey: LUEBPFUHSORPNK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 453.56, ALogP 3.25, HBA 7, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): Cc1ccnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)n1
InChIKey: FJRQPZWTKVINCI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.53, ALogP 2.39, HBA 8, HBD 0, PSA 94.39, QED 0.6
Compound (SMILES): COc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1
InChIKey: IKSXRJRIVYHLMI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 456.52, ALogP 2.09, HBA 9, HBD 0, PSA 103.62, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(c4ncc(C5CC5)cn4)CC3)cc2=O)cc1
InChIKey: JHORQHNGCXPGNE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.56, ALogP 2.96, HBA 8, HBD 0, PSA 94.39, QED 0.55
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1
InChIKey: GDTSICWGIITHJS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.58, ALogP 3.03, HBA 8, HBD 0, PSA 94.39, QED 0.53
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc([S+](C)[O-])cc4)c(=O)c3)CC2)nc1
InChIKey: JIWSSKVCBQEVAO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.58, ALogP 3.37, HBA 7, HBD 0, PSA 83.31, QED 0.51
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(C#N)cc4)c(=O)c3)CC2)nc1
InChIKey: YUKINTCMNZPYEJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.5, ALogP 3.5, HBA 7, HBD 0, PSA 84.04, QED 0.61
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(NC(=O)C(C)(C)C)cc4)c(=O)c3)CC2)nc1
InChIKey: NTRORZYBWAWXLZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.62, ALogP 4.61, HBA 7, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(N5CCCC5=O)cc4)c(=O)c3)CC2)nc1
InChIKey: ZPVHIERQQPIQBV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.58, ALogP 3.75, HBA 7, HBD 0, PSA 80.56, QED 0.52
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(-n5cncn5)cc4)c(=O)c3)CC2)nc1
InChIKey: RNJYVMGLFSAETA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 457.54, ALogP 3.21, HBA 9, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(-n5ccnc5)cc4)c(=O)c3)CC2)nc1
InChIKey: KXXGAEUCJTVWEX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.55, ALogP 3.81, HBA 8, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4F)c(=O)c3)CC2)nc1
InChIKey: HIJKGVNKHCXAKW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.57, ALogP 3.17, HBA 8, HBD 0, PSA 94.39, QED 0.51
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)c(F)c4)c(=O)c3)CC2)nc1
InChIKey: ZTUGHYYCNNBDMD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.57, ALogP 3.17, HBA 8, HBD 0, PSA 94.39, QED 0.51
Compound (SMILES): CCCc1cnc(N2CCC(Oc3cc(C)n(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1
InChIKey: SBRGOWYOZCWPBN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 3.34, HBA 8, HBD 0, PSA 94.39, QED 0.51
Compound (SMILES): CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3Cl)CC2)nc1
InChIKey: OFLLDFSIJNNOJF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.02, ALogP 3.68, HBA 8, HBD 0, PSA 94.39, QED 0.49