lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCCC2)no1
InChIKey: HPBLNPJXZUUGOZ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.45, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCOCC2)no1
InChIKey: FXRSRBHQIDUXMJ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.45, ALogP 2.94, HBA 5, HBD 1, PSA 67.6, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CCOCC2)no1
InChIKey: NUUWVBTXTPYRQK-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.48, ALogP 3.19, HBA 5, HBD 1, PSA 67.6, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)no1
InChIKey: QRQPLVABXDXOPE-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.83, ALogP 3.76, HBA 4, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCC(=O)N2c2ccc(Cl)cc2)no1
InChIKey: RGOCFGYJQHWSTE-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 995 nM (pChEMBL 6)
Descriptors: MW 375.86, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)no1
InChIKey: GDISNQGQVSLPNH-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.44, ALogP 3.61, HBA 4, HBD 1, PSA 75.44, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)no1
InChIKey: MGVVAKUKTUABJC-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.88, ALogP 4.26, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCCCC2)no1
InChIKey: XXKNGBVKRHUNIU-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 5764 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.49, ALogP 3.87, HBA 4, HBD 1, PSA 75.44, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1
InChIKey: SZJWSJRAHGKJDN-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.46, ALogP 2.72, HBA 5, HBD 1, PSA 84.67, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CC[C@H](O)CC2)no1
InChIKey: NOTLWEOMOBTBJD-KKUMJFAQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 2.84, HBA 5, HBD 2, PSA 95.67, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CN2CCS(=O)(=O)CC2)no1
InChIKey: UTDRYESAERWZPI-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 426.54, ALogP 1.02, HBA 7, HBD 1, PSA 112.82, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCS(=O)(=O)CC2)no1
InChIKey: XCVBLGSQXZPEGV-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.52, ALogP 2.12, HBA 6, HBD 1, PSA 109.58, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CC2CCOCC2)no1
InChIKey: HUDBWQVHNBCINZ-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 6979 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.49, ALogP 3.11, HBA 5, HBD 1, PSA 84.67, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCCCC2)no1
InChIKey: MLWBJAJPKGWDSO-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.47, ALogP 3.37, HBA 4, HBD 1, PSA 78.68, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCOCC2)no1
InChIKey: ZFZKVSPFSZCHLC-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
InChIKey: CDGWVADVWKHVNY-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.5, ALogP 2.05, HBA 5, HBD 1, PSA 98.99, QED 0.81
Compound (SMILES): CCC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
InChIKey: UTDFNPQIXLLZIT-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 2.44, HBA 5, HBD 1, PSA 98.99, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
InChIKey: YWMJVWJGVMNIQA-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 3.08, HBA 5, HBD 1, PSA 98.99, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCSCC2)no1
InChIKey: ILDRVEYXHXLZII-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.51, ALogP 2.93, HBA 5, HBD 1, PSA 78.68, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CC[S+]([O-])CC2)no1
InChIKey: RUIMTBQKQRDZKC-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 396.51, ALogP 1.95, HBA 5, HBD 1, PSA 101.74, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
InChIKey: VBVSLBXYPFYZIR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.51, ALogP 1.62, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1
InChIKey: CTTQSIQLCBDIEK-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.51, ALogP 1.62, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): CC1(c2cc(NC(=O)[C@@H]3CCCCN3C(=O)N3CCS(=O)(=O)CC3)on2)CC1
InChIKey: YOCJOOJPWNGNJB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.5, ALogP 1.37, HBA 6, HBD 1, PSA 112.82, QED 0.81
Compound (SMILES): CC(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1
InChIKey: MXZHIPHOBUPEQV-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.49, ALogP 1.44, HBA 6, HBD 1, PSA 112.82, QED 0.82
Compound (SMILES): O=C(Nc1cc(C2CCCC2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: GTAJPUCRGWVFRD-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.52, ALogP 1.98, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: OYEPUYFAWQHKHJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.5, ALogP 1.99, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): CC(C)(C)c1csc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)n1
InChIKey: DYFROXDOAHXCTA-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.58, ALogP 2.08, HBA 6, HBD 1, PSA 99.68, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: WDOIRXCSWMTZHK-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.57, ALogP 2.45, HBA 6, HBD 1, PSA 99.68, QED 0.78
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: IZUABTPJOXDHAT-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.98, ALogP 2.59, HBA 6, HBD 1, PSA 99.68, QED 0.75
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: DLUGQCQZXRZMNL-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.98, ALogP 2.59, HBA 6, HBD 1, PSA 99.68, QED 0.75
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: ZKFNEGFRVZFKRJ-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.56, ALogP 1.85, HBA 7, HBD 1, PSA 112.57, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3cccc(NS(=O)(=O)c4cccc5ccccc45)c3)nc(N3CCOCC3)c2c1
InChIKey: KGXGQVMIUTXLRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 553.64, ALogP 5.05, HBA 7, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nc(N3CCOCC3)c2c1
InChIKey: APSUSKFJHUBJPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.58, ALogP 3.89, HBA 7, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: MPZUHFMONDTNMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.53, ALogP 5.65, HBA 6, HBD 0, PSA 76.5, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
InChIKey: WVPNNDAQCJXQPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) activity by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 555.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.21
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(C)(O)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1
InChIKey: DSCYGDOLRIGYLN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) activity by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 557.55, ALogP 5.06, HBA 7, HBD 4, PSA 111.78, QED 0.23
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(F)(F)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIKey: LQFNIVXTFUWHQY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) activity by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.5, ALogP 6.24, HBA 5, HBD 2, PSA 71.32, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccco2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ONRFGOYAIKHARA-WRLGQHNVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1032.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2cccs2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IOKWOPSEQQGQGW-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1062.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CCCO2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWIQAFXCHGKXGH-JEXYCROASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1036.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCC2CCCN2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JWBPGYLWPFBXLZ-CBMOJYEVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1049.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNUSUKTXIPEFHC-SFKWGLIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1065.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DTPRPICTOMNBEJ-FRGVEXLJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NJVNZTVLLAAHAG-FRGVEXLJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZCJDMPAQQUQBRV-DHTODDSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VKUVXTCQRJKPRW-DHTODDSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SMVMGIUZDRKYJP-FRGVEXLJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKIJQOWAABLREG-FRGVEXLJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HIPNAYFBTPFCTB-DHTODDSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 976.17, ALogP -3.29, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JDOLKKGNJDRGTJ-GESINAPRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JPLMTCHBWPJLLL-GESINAPRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: RQQQXQVWMJKXNQ-UNGLXHEOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DSODNURHHWNVSF-UNGLXHEOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: COMIMQQIDBGQFG-SFKWGLIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: BCZNWIGBGJBZBD-SFKWGLIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: SJGYCSALVFNJQY-FWMOCXAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 988.22, ALogP -1.48, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SKGHLFOXMFVBHN-OTQBRQNKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KPLJKIPJEXXIEN-OTQBRQNKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WSEXIWSMIGRXCV-MUXTUQPHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1008.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RBCKKMPMZOMCJF-ASIWTYMMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DUCUNDNFCKYUKE-ASIWTYMMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PYJRSYQAUCRCNH-YKEMCRMISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PVVHQWISMVJHFK-NIFJBHDKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHAXUNULWVZJGM-NIFJBHDKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFDAUZOSXCUKEG-OTQBRQNKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1026.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZGWZXMWDAVXNMT-ASIWTYMMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BWNAYWOWQSTEQG-ASIWTYMMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CDKBANBBMSNGHU-YKEMCRMISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BIIQLMRFKLOOEA-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWVWQDNOLXCQAG-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ODZVPODXYBIPRY-SFKWGLIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1014.24
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O.Cl
InChIKey: MYNHYOJAUVDEDU-OLUPNMBYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 700.79, ALogP -3.57, HBA 11, HBD 10, PSA 318.31, QED 0.03
Compound (SMILES): CC1=C(O)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O
InChIKey: QIWVMARQEAOIQU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 445.97, ALogP 4.14, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): O=C1C(c2ccccc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: DGGMGXRMNVQDPS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 508.04, ALogP 5.28, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): O=C1C(c2ccc(F)cc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: LZNLTDMKSNAPOC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.03, ALogP 5.42, HBA 4, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): COc1ccc(C2=C(O)CC(Cc3cccc4c3CCC(NS(=O)(=O)c3ccc(Cl)cc3)C4)C2=O)cc1
InChIKey: BWMYVOPYHFCEOO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 538.07, ALogP 5.29, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): Cc1cccc(C)c1C1=C(OCC(C)C)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O
InChIKey: YRBHJZIEWRWRGA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 592.2, ALogP 7.01, HBA 4, HBD 1, PSA 72.47, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C1=C(O)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O
InChIKey: MADNEJGLKFDCFU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 536.09, ALogP 5.89, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): O=C1C(Cc2ccccc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: BISWQQVGNDSUFN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.07, ALogP 5.36, HBA 4, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-KAOXLYBCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-KAOXLYBCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-YHZCLNAOSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-GOZZSVHWSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-ZIVGMFRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-XUAKBXRPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-MYDTUXCISA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-MYDTUXCISA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-NAVOZUGXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: QIZBIHDCWGVUGP-QJHQUMTCSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 hrs by NFkappaB reporter assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1769.35
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: XWBFZOHZYCQKSC-WWANDTCUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 hrs by NFkappaB reporter assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1741.3