lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIKey: IUHASURCYMLNOI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 571.98, ALogP 6.51, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)n1
InChIKey: LOWIAACKVUYBBV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 567.96, ALogP 6.07, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIKey: DDKQHOCXJJRIOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 648.08, ALogP 8.17, HBA 5, HBD 2, PSA 93.45, QED 0.15
Compound (SMILES): CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1
InChIKey: HRWAXAAOUGKTAB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 644.06, ALogP 7.73, HBA 7, HBD 2, PSA 110.61, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: OUCLDUDIDIQGKY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 593.48, ALogP 6.27, HBA 6, HBD 2, PSA 102.68, QED 0.21
Compound (SMILES): O=C(Nc1nn[nH]n1)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: NEHBDABNFNVIPZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 589.46, ALogP 5.83, HBA 8, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): O=C(O)CNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: OJQZTSVYSBSEHY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 579.45, ALogP 5.88, HBA 6, HBD 2, PSA 102.68, QED 0.24
Compound (SMILES): O=C(O)CCCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: MKHWGNTWDZIVNA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 607.51, ALogP 6.66, HBA 6, HBD 2, PSA 102.68, QED 0.15
Compound (SMILES): COCc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIKey: SBPWDGHALBJDEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.39, ALogP 5.61, HBA 5, HBD 2, PSA 84.34, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(NCCCc3ccccc3)nc(OC)n2)c1
InChIKey: QLWRBRAPKLHSNJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.43, ALogP 4.21, HBA 5, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)c3nnn[nH]3)c2)n1
InChIKey: WJXFPYRZBRXTOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 492.32, ALogP 4.77, HBA 7, HBD 2, PSA 101.5, QED 0.37
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(=O)O)c2)n1
InChIKey: VKRKYQYUIYHBOO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 468.29, ALogP 5.29, HBA 5, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cc(C(C)(C)C(=O)O)ccc2F)n1
InChIKey: AWZWXWUFDXJWRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478.35, ALogP 5.61, HBA 5, HBD 2, PSA 84.34, QED 0.44
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC(C(=O)O)CC2)n1
InChIKey: BYAWAXOLOBCSIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.32, ALogP 3.75, HBA 6, HBD 2, PSA 87.58, QED 0.7
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(c3nn[nH]n3)C2)n1
InChIKey: WIPUKXPYAIVMNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.35, ALogP 3.34, HBA 8, HBD 2, PSA 104.74, QED 0.57
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)c3nnn[nH]3)c2)n1
InChIKey: ZFVUYHLQCIOXNZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484.39, ALogP 4.95, HBA 7, HBD 2, PSA 101.5, QED 0.36
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3(C(=O)O)CCCC3)c2)n1
InChIKey: RMTQEEYHUNGCDX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.4, ALogP 6.01, HBA 5, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)O)c2)n1
InChIKey: BDUACRVWCKJSNP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.28, ALogP 4.81, HBA 5, HBD 2, PSA 84.34, QED 0.57
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1
InChIKey: QBDCAGNZOIEWRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 502.4, ALogP 5.25, HBA 6, HBD 2, PSA 93.57, QED 0.43
Compound (SMILES): COc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIKey: MUJSAJMEUKIZNS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.45, ALogP 4.72, HBA 5, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): COc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C=O)c2)n1
InChIKey: RADNMCGCMBSLHM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 385.83, ALogP 4.41, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2F)cc(-c2cccc(C(=O)O)c2)n1
InChIKey: ZINBWMRNPGUNCM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.37, ALogP 3.78, HBA 5, HBD 2, PSA 84.34, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(NCCc3c[nH]c4cc(OC)ccc34)nc(OC)n2)c1
InChIKey: MWDNXBVPIDBXKP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 404.47, ALogP 4.31, HBA 6, HBD 2, PSA 81.29, QED 0.46
Compound (SMILES): COc1cccc(-c2cc(NCCc3cccnc3)nc(OC)n2)c1
InChIKey: OMHGGYUHFYFPEC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 336.4, ALogP 3.21, HBA 6, HBD 1, PSA 69.16, QED 0.71
Compound (SMILES): COc1ccc(C[C@H](Nc2cc(-c3cccc(OC)c3)nc(OC)n2)C(=O)O)cc1
InChIKey: JIPFGDSGYZHZQZ-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.44, ALogP 3.28, HBA 7, HBD 2, PSA 102.8, QED 0.56
Compound (SMILES): COc1ccc(CNc2cc(-c3cccc(OC)c3)nc(OC)n2)cc1
InChIKey: HARSJXFCKXJFOF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)ccc1Cl
InChIKey: ZVPOVBZPJYEEGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 441.92, ALogP 4.65, HBA 7, HBD 1, PSA 82.57, QED 0.48
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(F)c(CN)c3)nc(OC)n2)cc1
InChIKey: HAPGMWPOTFYQBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.44, ALogP 3.41, HBA 6, HBD 2, PSA 82.29, QED 0.62
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(C#N)c3)nc(OC)n2)cc1
InChIKey: JZMCQJRAHDQRKE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 360.42, ALogP 3.69, HBA 6, HBD 1, PSA 80.06, QED 0.69
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(CC#N)c3)nc(OC)n2)cc1
InChIKey: MNFHQAYZTGXMDS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.44, ALogP 3.88, HBA 6, HBD 1, PSA 80.06, QED 0.64
Compound (SMILES): CCNC(=O)Nc1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1
InChIKey: VKXVHIWOFDKOPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.5, ALogP 3.96, HBA 6, HBD 3, PSA 97.4, QED 0.48
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(-c4nnn[nH]4)c3)nc(OC)n2)cc1
InChIKey: VZAYIOWOPXUAJH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.45, ALogP 3, HBA 8, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): COc1ccc(CCNc2cc(-c3cn[nH]c3)nc(OC)n2)cc1
InChIKey: NFKWKXJENHRVPZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 325.37, ALogP 2.54, HBA 6, HBD 2, PSA 84.95, QED 0.69
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccnc3)nc(OC)n2)cc1
InChIKey: OUQPGYJVBNXCGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.39, ALogP 3.21, HBA 6, HBD 1, PSA 69.16, QED 0.71
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc4cnccc34)nc(OC)n2)cc1
InChIKey: XPYMCUZYEYRYHF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.45, ALogP 4.36, HBA 6, HBD 1, PSA 69.16, QED 0.51
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccncc3)nc(OC)n2)cc1
InChIKey: YAERPSMUSSCSDX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.39, ALogP 3.21, HBA 6, HBD 1, PSA 69.16, QED 0.71
Compound (SMILES): COc1ccc(CCNc2cc(OCc3ccccc3OC)nc(OC)n2)cc1
InChIKey: HIXLPEPAQPRNNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.46, ALogP 3.74, HBA 7, HBD 1, PSA 74.73, QED 0.56
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(C(C)=O)c3)nc(OC)n2)cc1
InChIKey: MIDXFMMNLJOEGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.44, ALogP 4.02, HBA 6, HBD 1, PSA 73.34, QED 0.6
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(-c4cc(C)no4)c3)nc(OC)n2)cc1
InChIKey: GKSSZYQAUXFHQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.48, ALogP 4.78, HBA 7, HBD 1, PSA 82.3, QED 0.44
Compound (SMILES): COc1ccc(CCNc2cc(-c3cnco3)nc(OC)n2)cc1
InChIKey: DIICPOQPLGGFEO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 326.36, ALogP 2.8, HBA 7, HBD 1, PSA 82.3, QED 0.71
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(-c4nc(C)no4)c3)nc(OC)n2)cc1
InChIKey: AYXXHCUFRBZXMN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 417.47, ALogP 4.17, HBA 8, HBD 1, PSA 95.19, QED 0.46
Compound (SMILES): COc1ccc(CCNc2cc(-c3nnc(C)o3)nc(OC)n2)cc1
InChIKey: ZCEDHPVVZXRWOW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 341.37, ALogP 2.51, HBA 8, HBD 1, PSA 95.19, QED 0.7
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccccc3O)nc(OC)n2)cc1
InChIKey: AAYUCSUEYKDIEG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.41, ALogP 3.52, HBA 6, HBD 2, PSA 76.5, QED 0.68
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(S(N)(=O)=O)c3)nc(OC)n2)cc1
InChIKey: SNQFYTGSLPIDJG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 414.49, ALogP 2.46, HBA 7, HBD 2, PSA 116.43, QED 0.58
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(C)s3)nc(OC)n2)cc1
InChIKey: HAWMPRDKLCDHIP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 355.46, ALogP 4.19, HBA 6, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(C(C)=O)s3)nc(OC)n2)cc1
InChIKey: LRLGNTCDJDTTQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.47, ALogP 4.08, HBA 7, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): COc1nc(NCC2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIKey: IPPGLWFBERIWET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.51, ALogP 4.24, HBA 6, HBD 2, PSA 93.57, QED 0.58
Compound (SMILES): COc1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)n1
InChIKey: UNCKIGAYSRVTQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.36, ALogP 3.52, HBA 7, HBD 1, PSA 78.39, QED 0.69
Compound (SMILES): CCOc1nc(NCCc2ccc(OC)c(OC)c2)cc(-c2ccc(OC)c(OC)c2)n1
InChIKey: BBOUWWHFYOBFNA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 439.51, ALogP 4.23, HBA 8, HBD 1, PSA 83.96, QED 0.48
Compound (SMILES): CCc1nc(NCCc2ccc(OC)cc2)cc(-c2cccc(OC)c2)n1
InChIKey: UHCMTJMNYLBSAI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.46, ALogP 4.38, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIKey: FJKKCRCBBAXLQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.36, ALogP 5.48, HBA 5, HBD 2, PSA 84.34, QED 0.46
Compound (SMILES): COC(=O)Cn1cc(-c2cc(NCCc3c(F)cccc3Cl)nc(OC)n2)ccc1=O
InChIKey: KHARTMVADHNSCA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.87, ALogP 2.93, HBA 8, HBD 1, PSA 95.34, QED 0.53
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(F)c(C(=O)O)c3)nc(OC)n2)cc1
InChIKey: WSWQENUVDLYIKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.41, ALogP 3.65, HBA 6, HBD 2, PSA 93.57, QED 0.6
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(F)c(/C=N/O)c3)nc(OC)n2)cc1
InChIKey: PZWGBZLUHRRULA-ZMOGYAJESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 396.42, ALogP 3.76, HBA 7, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(N(C)C)cc3)nc(OC)n2)cc1
InChIKey: ICYPTMNUYMAVJH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.48, ALogP 3.88, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(N4CCOCC4)cc3)nc(OC)n2)cc1
InChIKey: BZXYLLKICRAQTA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.51, ALogP 3.65, HBA 7, HBD 1, PSA 68.74, QED 0.6
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(CN4CCCC4)s3)nc(OC)n2)cc1
InChIKey: HOOOPNKRMSQQGO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.57, ALogP 4.47, HBA 7, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc4[nH]c(=O)oc4c3)nc(OC)n2)cc1
InChIKey: HCGPNAZEXVWUKL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.42, ALogP 3.25, HBA 7, HBD 2, PSA 102.27, QED 0.5
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(OC)c(-c4nnn[nH]4)c3)nc(OC)n2)cc1
InChIKey: XVKNAKDNRLOTHB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.47, ALogP 3, HBA 9, HBD 2, PSA 119.96, QED 0.41
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(C(C)=O)cc3)nc(OC)n2)cc1
InChIKey: KVUBQMZZSUGHGH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 377.44, ALogP 4.02, HBA 6, HBD 1, PSA 73.34, QED 0.6
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(C(N)=O)cc3)nc(OC)n2)cc1
InChIKey: WJPJBNRAIKENGV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 378.43, ALogP 2.91, HBA 6, HBD 2, PSA 99.36, QED 0.63
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(-c4cnco4)c3)nc(OC)n2)cc1
InChIKey: BPCFBUPFVULQSB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.45, ALogP 4.47, HBA 7, HBD 1, PSA 82.3, QED 0.47
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc4c(c3)CCO4)nc(OC)n2)cc1
InChIKey: VSYGQPAEKKQRMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.44, ALogP 3.75, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(S(C)(=O)=O)c3)nc(OC)n2)cc1
InChIKey: IGZMGPZHXBYBIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.5, ALogP 3.22, HBA 7, HBD 1, PSA 90.41, QED 0.61
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(C(F)F)s3)nc(OC)n2)cc1
InChIKey: VTAGZIVXIZBHDV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.44, ALogP 4.81, HBA 6, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccc(-c4cnco4)s3)nc(OC)n2)cc1
InChIKey: VVOCDZXSPRDCKW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 408.48, ALogP 4.53, HBA 8, HBD 1, PSA 82.3, QED 0.46
Compound (SMILES): COc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1
InChIKey: GYWQFXDSZVIMIP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 391.5, ALogP 5.03, HBA 6, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): COc1ccc(CCNc2cc(-c3cccc(C(=O)O)c3)nc(SC)n2)cc1OC
InChIKey: QMFYZORHTUFQLM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.51, ALogP 4.24, HBA 7, HBD 2, PSA 93.57, QED 0.39
Compound (SMILES): Clc1ccc(-c2nn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: MYDFLCNRMGZPDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.83, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): c1ccc(Cn2cc(-c3ccccc3)c3c2CCNC3)cc1
InChIKey: QIJGWWIAMMEZTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): Clc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: LCFFJZSDTSAMQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.84, ALogP 4.5, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: JZHOADSBUGKCTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP 4.75, HBA 3, HBD 1, PSA 26.19, QED 0.72
Compound (SMILES): Clc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1Cl
InChIKey: WGTJCFRQCMQCIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.28, ALogP 5.16, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: KITFKDHTXXEJFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.39, ALogP 4.87, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): Clc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)c(Cl)c1
InChIKey: RZQLETLOSJMVRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.28, ALogP 5.16, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: RRNFUERFLAQKGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 1, PSA 60.1, QED 0.58
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: JMRVHBJXROYVQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.42, ALogP 4.16, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: SEURAVYEJIWUDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 5.15, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): Clc1cccc(-c2cn(Cc3ccccc3)c3c2CNCC3)c1
InChIKey: MABFHWXLMDXVQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.84, ALogP 4.5, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Fc1cccc(-c2cn(Cc3ccccc3)c3c2CNCC3)c1
InChIKey: VKWLWXLIJKLQTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 2727 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.38, ALogP 3.99, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): Fc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: CIWSCWZVBRNILW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.38, ALogP 3.99, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): COc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: FPXVQESPUCSARJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.42, ALogP 3.86, HBA 3, HBD 1, PSA 26.19, QED 0.79
Compound (SMILES): Oc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1
InChIKey: AGJAGXXZXFGUAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 3.55, HBA 3, HBD 2, PSA 37.19, QED 0.78
Compound (SMILES): COc1cc(CNCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: BBNKADDZFBAJIC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 46.29 nM (pChEMBL 7.329999923706055)
Descriptors: MW 433.55, ALogP 4.83, HBA 6, HBD 2, PSA 64.64, QED 0.47
Compound (SMILES): COc1cc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: XJKGIESPCSDUQH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 29.83 nM (pChEMBL 7.53000020980835)
Descriptors: MW 447.58, ALogP 5.22, HBA 6, HBD 2, PSA 64.64, QED 0.42
Compound (SMILES): COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: HFAHZYPCTXESLT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.61, ALogP 5.61, HBA 6, HBD 2, PSA 64.64, QED 0.36
Compound (SMILES): COc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: RGFAIITZKKYFDU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 475.63, ALogP 6, HBA 6, HBD 2, PSA 64.64, QED 0.31
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: PCCYWPGFORINEA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.66, ALogP 6.39, HBA 6, HBD 2, PSA 64.64, QED 0.27
Compound (SMILES): COc1cc(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIKey: NBVKFAXCFTTWGC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 503.69, ALogP 6.78, HBA 6, HBD 2, PSA 64.64, QED 0.24
Compound (SMILES): COc1cc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: WVJVDZJPKDCAPJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.65, ALogP 5.9, HBA 6, HBD 2, PSA 64.64, QED 0.3
Compound (SMILES): COc1cc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ZSNZMSCAMORENU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 491.68, ALogP 6.29, HBA 6, HBD 2, PSA 64.64, QED 0.26
Compound (SMILES): COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: VJIYCNBLXVAUIX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.7, ALogP 6.68, HBA 6, HBD 2, PSA 64.64, QED 0.22
Compound (SMILES): COc1cc(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: YXAJZECCZDOYIM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.73, ALogP 7.07, HBA 6, HBD 2, PSA 64.64, QED 0.2
Compound (SMILES): COc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: VLMYISPXOPHGBW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.62, ALogP 5.89, HBA 5, HBD 2, PSA 55.41, QED 0.34
Compound (SMILES): COc1ccc(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: DECRHYMHDWBJQW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 461.65, ALogP 6.28, HBA 5, HBD 2, PSA 55.41, QED 0.29
Compound (SMILES): COc1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: GPCBLOVWOCSGGF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 475.68, ALogP 6.67, HBA 5, HBD 2, PSA 55.41, QED 0.25
Compound (SMILES): COc1ccc(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: LNAFGKFDIACGSA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 489.7, ALogP 7.06, HBA 5, HBD 2, PSA 55.41, QED 0.22
Compound (SMILES): C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: ODUUUGYLEOEHRQ-CCVNUDIWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.49, ALogP 5.85, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: ICMQWDRNYHZLHQ-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.52, ALogP 6.24, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): Cc1cc(/C(=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CCCCC2)ccc1OCC(=O)O
InChIKey: RYEAHDYVEBVUFB-MHTZHOPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.61, ALogP 7.41, HBA 6, HBD 1, PSA 81.01, QED 0.22
Compound (SMILES): C/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: PBHDPGOAVGEBLP-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.43, ALogP 4.36, HBA 6, HBD 1, PSA 94.15, QED 0.45
Compound (SMILES): C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: KOKMBZJOVKNCIL-PCLIKHOPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.45, ALogP 4.67, HBA 6, HBD 1, PSA 94.15, QED 0.43
Compound (SMILES): Clc1ccc(Nc2ccc3ccccc3n2)cc1
InChIKey: ZHXBNPPHMUJAKW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.72, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): c1ccc(Nc2ncc3ccccc3n2)cc1
InChIKey: AHLKSOXEVRYIRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): C[C@@H]1C[C@H]2Cc3ncc(-c4ccc5c(n4)C[C@@H]4C[C@@H](C)C[C@]56NCCC[C@H]46)cc3[C@]3(C1)NCCC[C@H]23
InChIKey: CBERWKKQXZDPGS-AKGGLISVSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 482.72, ALogP 5.74, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-ASPPJSJRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21