lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.Cl
InChIKey: STEQOHNDWONVIF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): N=C(N)Nc1ccc(CC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: CWHBGPSHRUIMTO-DQEYMECFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.68, ALogP 2.14, HBA 6, HBD 6, PSA 194.78, QED 0.14
Compound (SMILES): Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIKey: FTPFZJMAJIPMNS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.51, ALogP 5.4, HBA 5, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12
InChIKey: PFJNZGKJQBZJQB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.49, ALogP 4.48, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2cc(C)ccc2n1
InChIKey: CEBJESRRIUGTQQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 10721 nM (pChEMBL 4.96999979019165)
Descriptors: MW 466.37, ALogP 6.15, HBA 5, HBD 3, PSA 78.94, QED 0.32
Compound (SMILES): CC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12
InChIKey: XGQCOOMJAUFAOT-SNAWJCMRSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 259.31, ALogP 2.59, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)cc(C)c2n1
InChIKey: KZMLIYOBZQKJLS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.5, ALogP 5.29, HBA 5, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): COC[C@@H]1CCCN1c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: IYEJJBLTNPJACX-DEOSSOPVSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 2502 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 499.59, ALogP 5.56, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)CCCNC(=N)N)cc2)C(=O)O)cc1
InChIKey: VGNCAQNFUDPWNT-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.66, ALogP 1.16, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): C=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: GOGYIQLIDQSVSG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.95, ALogP 5.25, HBA 6, HBD 2, PSA 83.04, QED 0.37
Compound (SMILES): COc1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1
InChIKey: ZKCNTUKOSVMBDG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 5.05, HBA 8, HBD 1, PSA 100.85, QED 0.35
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: WZEIBYHOKZVUHU-ZHACJKMWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.61, ALogP 3.25, HBA 9, HBD 1, PSA 121.16, QED 0.34
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
InChIKey: QQNKXZDYMLIRPU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.06, ALogP 5.24, HBA 10, HBD 2, PSA 133.61, QED 0.3
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: FLBJHSOKPQRIRG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.47, ALogP 3.85, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: CUGPAWBXPURXLJ-SFTDATJTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay : A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins that recognize RGD sequences in ligands. A subset of these was used to generate the very encouraging data about 8 shown above. These cell lines were used to calculate IC50 concentrations for each inhibitor synthesized to rapidly generate structure activity information to drive subsequent modification and synthesis. Inhibitors were evaluated for showing better potency/selectivity in CCl4-induced liver fibrosis.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 544.63, ALogP 0.85, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12
InChIKey: PFJNZGKJQBZJQB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.49, ALogP 4.48, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): O=C(COc1cccc2cccnc12)NC[C@H](O)CN1CCc2ccccc2C1
InChIKey: ZVCIZCPAJITPQB-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.47, ALogP 2.15, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): NC(=O)c1cc(-c2cn3cc(O)ccc3n2)ccc1O
InChIKey: JPSJWJIHWSYPQG-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta/epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.26, ALogP 1.51, HBA 5, HBD 3, PSA 100.85, QED 0.66
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIKey: IQOXVADYZAROMQ-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): CC(O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3C(C)(C)c3ccccc3Cl)cc2)cc1S(C)(=O)=O
InChIKey: KDKLTCKHENMCSN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 553.12, ALogP 6.2, HBA 6, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): COc1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1
InChIKey: ZKCNTUKOSVMBDG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 5.05, HBA 8, HBD 1, PSA 100.85, QED 0.35
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: WZEIBYHOKZVUHU-ZHACJKMWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.61, ALogP 3.25, HBA 9, HBD 1, PSA 121.16, QED 0.34
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Br)c34)n(-c3ccccc3)c(=O)c12
InChIKey: DWMUVKKJRVWDLP-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.36, ALogP 5.51, HBA 5, HBD 2, PSA 75.6, QED 0.36
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12
InChIKey: PFJNZGKJQBZJQB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 516.49, ALogP 4.48, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): CC(O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3C(C)(C)c3ccccc3Cl)cc2)cc1S(C)(=O)=O
InChIKey: KDKLTCKHENMCSN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.12, ALogP 6.2, HBA 6, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): COC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: KEPIQLTVJCPYMV-NRFANRHFSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki < 0.023 nM (pChEMBL 10.637999534606934)
Descriptors: MW 440.51, ALogP 0.95, HBA 10, HBD 1, PSA 122.83, QED 0.74
Compound (SMILES): COC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: KEPIQLTVJCPYMV-NRFANRHFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 440.51, ALogP 0.95, HBA 10, HBD 1, PSA 122.83, QED 0.74
Compound (SMILES): COC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: KEPIQLTVJCPYMV-NRFANRHFSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki < 0.28 nM (pChEMBL 9.553000450134277)
Descriptors: MW 440.51, ALogP 0.95, HBA 10, HBD 1, PSA 122.83, QED 0.74
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1
InChIKey: FYNMINFUAIDIFL-UHFFFAOYSA-N
Target: BRAF/CRAF (PROTEIN COMPLEX), Homo sapiens
UniProt: P15056
Assay: Stimulation of BRAF-CRAF dimerization in human HCT116 cells by luciferase complementation assay
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.56, ALogP 5.12, HBA 7, HBD 1, PSA 85.81, QED 0.46
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(C)(=N)=O)c2)ncc1F
InChIKey: NSJOYQIOHVHMCZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed in baculovirus expression system using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.43, ALogP 4.49, HBA 6, HBD 2, PSA 87.96, QED 0.61
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(C)(=N)=O)c2)ncc1F
InChIKey: NSJOYQIOHVHMCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in sf9 cells using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 3959 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.43, ALogP 4.49, HBA 6, HBD 2, PSA 87.96, QED 0.61
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: OXFYLVKTVPTJPQ-ATWMFIQVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 275.35, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CC(C)/C=C/C(=O)NC1CCCCC1C
InChIKey: WOUPUNMQOBWBNE-CMDGGOBGSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 209.33, ALogP 2.89, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCOc1ccc(/C=C/C(=O)NC(C)CC)cc1
InChIKey: LZEXRTNIFSTXMA-DHZHZOJOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 247.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCC(COC)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: FRBJAHIYHISEHJ-JXMROGBWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 263.34, ALogP 2.25, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCCC(CCC)NC(=O)/C=C/c1ccsc1
InChIKey: VQSNKDCHGBOKQH-BQYQJAHWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 251.4, ALogP 3.85, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1c(CNC(=O)C(=O)NCCc2ccccn2)sc2ccccc12
InChIKey: IWLKXJBGIQBUFN-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.45, ALogP 2.58, HBA 4, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)C(=O)NCCc1ccccn1
InChIKey: NLONYEFCEHMVQI-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 341.41, ALogP 1.84, HBA 4, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CCCC(CCC)NC(=O)Nc1ccccc1Cl
InChIKey: PLQIOBJBRHVWCK-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 268.79, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCC(NC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: JTBRLQCCDKEGMZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 323.22, ALogP 5.27, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC1CCCCC1NC(=O)Nc1ccccc1Cl
InChIKey: NGKJEJAWKBYWPW-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.77, ALogP 4.04, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCC(CCC)NC(=O)Nc1ccccc1F
InChIKey: LSKZUDPNGADTHU-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.33, ALogP 3.92, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(NC(=O)Nc1ccccc1Cl)C1CCCCC1
InChIKey: KMXHQZQVMIINFU-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.8, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)NCCc2ccccn2)cc1
InChIKey: FBBKXEXODQXACY-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 283.38, ALogP 3.57, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1Cl)NC1CCCc2ccccc21
InChIKey: KRANHGYMKVJEBT-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 300.79, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCC2C)c(OC)c1
InChIKey: JGPOUHOBVHIANB-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.38, ALogP 3.4, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): CCCC(CCC)NC(=O)Nc1ccccc1CC
InChIKey: ABIJBGYPPXJVJZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.4, ALogP 4.34, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)NC2CCCCC2C)cc1
InChIKey: XFRHJZZSOHSRBG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 276.38, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)NC1CCCCC1C
InChIKey: GUCYJTFAYNKTRQ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 262.35, ALogP 3.4, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1O
InChIKey: WIHMYTOSSKQNJZ-HNNXBMFYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.35, ALogP 3.21, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): COC[C@H](NC(=O)c1ccc(OC)c(C)c1)c1ccccc1
InChIKey: PNCCSSZHJFSBRY-INIZCTEOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.37, ALogP 3.12, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)c(OC)c(C)c1
InChIKey: WWVSVLLKLKHSEK-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.39, ALogP 2.63, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCC(NC(=O)c1ccc(OC)c(C)c1)c1ccc(OC)cc1
InChIKey: UQVOHSLSCUUZBC-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 313.4, ALogP 3.89, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCCC(COC)NC(=O)c1ccc(OC)c(C)c1
InChIKey: RAUQBCXQNPMQKX-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.35, ALogP 2.55, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC(CO)CC(C)C)cc1Cl
InChIKey: YVYZLARVZDWSBU-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 285.77, ALogP 2.49, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(C)c1
InChIKey: WWTYUSJMIZYFHG-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.34, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC(C)c2ccc(C)cc2)cc1Cl
InChIKey: CLPNXRRXVLESHE-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.79, ALogP 4.15, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)cc1O
InChIKey: XNSWYQMFAJYXOK-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 265.35, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3ccccc32)ccc1O
InChIKey: JIXCYBSSVGILMV-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.36, ALogP 3.51, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCOC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(OC)c(Cl)c1
InChIKey: MFFUFPLGFCEWMI-GXTWGEPZSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.82, ALogP 3.2, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)c(OC)c1
InChIKey: QCXJMIRCJDFNCE-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 347.41, ALogP 4.3, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): C=Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1
InChIKey: DDAYYXXMLAVEIZ-SFHVURJKSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 277.37, ALogP 4.14, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC2CCc3ccccc32)cc1Cl
InChIKey: XZEJAWNMLGDPGW-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 301.77, ALogP 3.77, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCCc2ccco2)c(OC)c1
InChIKey: ZDMKUHLTSPSHED-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 1.27, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1C
InChIKey: SVDWQCUNQVQYOR-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.4, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NC2CCCCC2C)cc1Cl
InChIKey: CHJHGLUXKTYTKM-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.78, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C=Cc1ccc(C(=O)NC(CCC)CCC)cc1
InChIKey: FLJHNTIHXDCNPM-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.37, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)cc1
InChIKey: SVONUDLCQUTJQL-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 249.35, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCC(C)NC(=O)c1ccc(OC)c(Cl)c1
InChIKey: UFVWNNGCADKSIQ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 255.75, ALogP 3.27, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCC(CC)NC(=O)c1ccc(C)c(SC)c1
InChIKey: KVJGBTMFORWIGE-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.42, ALogP 4.03, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: OAYYZPAJZYKKHW-OAHLLOKOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.39, ALogP 2.79, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(C)c1
InChIKey: PYULILVJJTYTHN-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 233.35, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(OC)c1O
InChIKey: GCDGUOOBTACQBH-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 265.35, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)cc(C)c1
InChIKey: AFHZFBSTOMZPEW-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 277.36, ALogP 2.62, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1ccc(OC)c(C)c1
InChIKey: IMVPFLHSADPTRX-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.4, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NC2CCCc3ccccc32)c1O
InChIKey: WIHMYTOSSKQNJZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 297.35, ALogP 3.21, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)NC(C(C)C)C(C)C)cc1C
InChIKey: HZRMJXJKPFOIEF-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 279.45, ALogP 4.13, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIKey: GPNODRDZNZKQRH-LLVKDONJSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.79, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(OC)c1
InChIKey: FIGQGAQQKWFKQK-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.35, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: BVSBWHHXIYFFKC-OAHLLOKOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.39, ALogP 2.96, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCCC(NC(=O)c1ccc(OC)c(C)c1)C(C)C
InChIKey: UYRUOZRSGLOMLH-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.38, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCSc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: ONOUMBXJXXLCKR-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.43, ALogP 3.12, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)c(C)c1
InChIKey: OONPJHFPJDACJN-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 263.38, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@H](NC(=O)c1ccc(C)c(C)c1)C(C)C
InChIKey: BIVZHQFVUZMHHD-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.34, ALogP 2.23, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC)c(C)c1
InChIKey: JYWPFMBYXNCPSE-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.36, ALogP 2.32, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)NC(CC)CC)cc1C
InChIKey: SKWXZSSYWIXDMG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 249.35, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC[C@@H](CC(C)C)NC(=O)c1ccc(SC)c(C)c1
InChIKey: GFYUEMJKWMBDHT-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.45, ALogP 3.51, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2ccncc2-n2cccc2)c(OC)c1
InChIKey: WXWNLNAJGIZZQP-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.38, ALogP 2.82, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCCC(NC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC
InChIKey: HVUZGFNDSUISGO-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.75, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OCC)cc1
InChIKey: MXMUNIOCJVCFSX-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 263.38, ALogP 3.78, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)cc1
InChIKey: LSFVRSSNUJJDFR-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 263.34, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BYERWAXWQNDKRF-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.32, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(CC)cc1
InChIKey: AFOSDRNJJTYPHG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 247.38, ALogP 3.95, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)NC(CC)CC(C)C)cc1C
InChIKey: LYDMQAUMDGKJIS-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.41, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)c(OC)c1
InChIKey: NITQCZNQNPBXQZ-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.36, ALogP 2.32, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)c(F)c1
InChIKey: BERBEKAZUFOGAI-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 267.34, ALogP 3.53, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)OCO2
InChIKey: LSWZFWPMIOHBFY-LLVKDONJSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 293.32, ALogP 1.73, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)CCO2
InChIKey: RIBCPWLGAUQDOC-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 291.35, ALogP 1.94, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: QGWHBHBJGPJINC-HNNXBMFYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIKey: HWBAYYDSIVJAOO-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 297.35, ALogP 3.17, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: JWRJQQGSACLZEM-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.29, ALogP 1.49, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: YNPBLENJPPGSBO-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.34, ALogP 3.57, HBA 3, HBD 1, PSA 47.56, QED 0.85