lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(C)(=O)=O
InChIKey: VGRSZYTVZUQTAY-UDCNLSRBSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 2.47, HBA 7, HBD 2, PSA 121.18, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1
InChIKey: GLCUIFWMLRFGNE-PKIAKLFDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 597.72, ALogP 4.74, HBA 6, HBD 3, PSA 116.14, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: ZSZRFUWYOKUGNE-PKIAKLFDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 603.76, ALogP 4.55, HBA 6, HBD 3, PSA 116.14, QED 0.35
Compound (SMILES): CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@H]1C
InChIKey: PPWFHLCHCLIHFE-GAKIBJFNSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.59, ALogP 2.8, HBA 6, HBD 3, PSA 95.83, QED 0.49
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C
InChIKey: WPSPVDUPZSZAGZ-UDCNLSRBSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 492.62, ALogP 3.14, HBA 6, HBD 2, PSA 87.04, QED 0.53
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)CC1CCCCC1
InChIKey: KVUBTNFMPQUODB-LFQYBHLRSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 574.77, ALogP 5.09, HBA 6, HBD 2, PSA 87.04, QED 0.37
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccccc1
InChIKey: FJZDEWOFSLLOKP-LFQYBHLRSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 568.72, ALogP 4.71, HBA 6, HBD 2, PSA 87.04, QED 0.31
Compound (SMILES): COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: AAZVQPRYAJIXPQ-PYAKLNENSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 598.74, ALogP 4.72, HBA 7, HBD 2, PSA 96.27, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: JVQYZDSRPVTFBX-CURJATOHSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 612.73, ALogP 4.44, HBA 8, HBD 2, PSA 105.5, QED 0.29
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccncc1
InChIKey: NHCHRXXZNQAEEO-PKIAKLFDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.71, ALogP 4.11, HBA 7, HBD 2, PSA 99.93, QED 0.31
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LXLGYJAWHHSHNC-QZMQVMSPSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 606.06, ALogP 4.16, HBA 6, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XAGUIJCYFDBWOM-KYTVRQNUSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 595.16, ALogP 3.16, HBA 7, HBD 2, PSA 119.49, QED 0.41
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FAJJPZOKCIXSCK-GNMOFYLKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 623.17, ALogP 2.54, HBA 8, HBD 2, PSA 128.72, QED 0.41
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ISYFMJXYMJMUKD-OJLQRUNKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 550.08, ALogP 3.23, HBA 6, HBD 2, PSA 116.25, QED 0.52
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: URQKONJVLVDPPP-QZMQVMSPSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 592.08, ALogP 1.51, HBA 10, HBD 2, PSA 159.85, QED 0.38
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNWDQECLMWGWPQ-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.13, ALogP 4.52, HBA 6, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)O3)cc1
InChIKey: UELKBFQYTLCLDN-HIRWGAFWSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 631.15, ALogP 4.53, HBA 7, HBD 3, PSA 137.51, QED 0.32
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2ccnc2)c(C(C)C)c1
InChIKey: AGGRGODMKWLSDE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 334.49, ALogP 4.49, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: SMTYTAJQNLIFGM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.57, ALogP 5.95, HBA 4, HBD 0, PSA 51.96, QED 0.53
Compound (SMILES): Cc1nc2ccc(Br)cc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: NZBCOWWENCBXGS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 477.47, ALogP 6.71, HBA 4, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3ccc(Br)cc32)c(C(C)C)c1
InChIKey: KVICGGQZGIPGQH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 463.44, ALogP 6.41, HBA 4, HBD 0, PSA 51.96, QED 0.44
Compound (SMILES): Cc1nc2cc(Cl)ccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: AVJAWEPQDRJOGV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 433.02, ALogP 6.61, HBA 4, HBD 0, PSA 51.96, QED 0.46
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3ccc(N)cc32)c(C(C)C)c1
InChIKey: VMNXGWSEXOQEQV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.56, ALogP 5.23, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(N)(=O)=O)c(C(C)C)c1
InChIKey: PRMNQLMPSVOZIX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.44, ALogP 3.7, HBA 2, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIKey: YHGKEORTCHVBQH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of FABP3 (unknown origin) relative to linoleic acid
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 284.42, ALogP 4.3, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of FABP3 (unknown origin) relative to linoleic acid
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 248.37, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(O)CC1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: HXJHNTSVKACFNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.52, ALogP 7.25, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): N#Cc1cc(COc2ccc3c(c2)cc2n3CCCC2CC(=O)O)cc(OC(F)(F)F)c1
InChIKey: IIOPUDVNOKQNDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.41, ALogP 5.34, HBA 5, HBD 1, PSA 84.48, QED 0.55
Compound (SMILES): O=C(O)CC1CCCn2c1cc1cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIKey: XQMAHKURCKRHEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.4, ALogP 6.61, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc1C#N
InChIKey: WBHAZTBAKNZXNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 419.48, ALogP 4.07, HBA 5, HBD 3, PSA 107.37, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc1C(F)(F)F
InChIKey: SJKZHVPYZVEXMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 460.5, ALogP 5.63, HBA 3, HBD 3, PSA 74.35, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc1
InChIKey: FLDKNXKMJXYYOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.5, ALogP 4.71, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc1
InChIKey: GDDKZNUZSGYWPK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.48, ALogP 2.81, HBA 5, HBD 3, PSA 108.49, QED 0.57
Compound (SMILES): N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCNC4CC(=O)O)cc(OC(F)(F)F)c1
InChIKey: ZWUOIYPLNUGIQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.4, ALogP 4.18, HBA 5, HBD 3, PSA 107.37, QED 0.53
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3cccc(OC(F)(F)F)c3)cc21
InChIKey: XSKYHUWGLCRQFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.39, ALogP 4.31, HBA 4, HBD 3, PSA 83.58, QED 0.55
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: NBUJRVWORRAMCY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.28, ALogP 4.72, HBA 3, HBD 3, PSA 74.35, QED 0.57
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(OC(F)(F)F)c(Cl)c3)cc21
InChIKey: DRVBYYXHAMUCCK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 454.83, ALogP 4.96, HBA 4, HBD 3, PSA 83.58, QED 0.49
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: JMWNUNJZMFRTNQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.39, ALogP 4.43, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): C/C1=C\CCC(C)(O)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: CKSXTSLBLCBNFG-WEVVVXLNSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs by Promega reporter rene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 368.81, ALogP 2.9, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1
InChIKey: RFXYCONJKGVEBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 418.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.27, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GNLUXEUFYBODRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.34, ALogP 4.09, HBA 4, HBD 1, PSA 78.68, QED 0.7
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: UHVMBAQYFACRDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 385.55, ALogP 4.68, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CC3CC2CN3C(=O)c2ccc(C(F)(F)F)cc2)no1
InChIKey: MDUPDDAMFRYJBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 436.43, ALogP 4.12, HBA 4, HBD 1, PSA 78.68, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: YGFQBPYOYXCHSZ-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 381.4, ALogP 4.6, HBA 4, HBD 1, PSA 58.37, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(Cl)cc2)no1
InChIKey: BAUZVWBSZFLVIL-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.85, ALogP 4.23, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1
InChIKey: QYNFAYQNUYQLMB-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 416.83, ALogP 4.65, HBA 5, HBD 1, PSA 71.26, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: VNBACJVORYHCRA-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 395.43, ALogP 4.99, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(Cl)cc2)no1
InChIKey: QIGKNCJASZEQPS-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 361.87, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: SHIQHFJMBFHFKT-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 396.41, ALogP 4.38, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)no1
InChIKey: XESCEOQHHPMQDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.43, ALogP 3.58, HBA 6, HBD 1, PSA 102.16, QED 0.81
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IVUOJBCRJUWXKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.33, ALogP 3.49, HBA 5, HBD 1, PSA 91.57, QED 0.71
Compound (SMILES): Cc1oc(=O)oc1COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl
InChIKey: ZBNVPGRWNJNZHF-FSRHSHDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.03, ALogP 3.73, HBA 11, HBD 1, PSA 138.73, QED 0.3
Compound (SMILES): Cc1oc(=O)oc1COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c1c(=O)n2C.Cl
InChIKey: DLLGBMNXCBDHKP-FSRHSHDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 596.02, ALogP 3.87, HBA 11, HBD 1, PSA 138.73, QED 0.29
Compound (SMILES): Cc1oc(=O)oc1COC(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: XGYUCNYTJKWYPB-FSRHSHDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 578.03, ALogP 3.73, HBA 11, HBD 1, PSA 138.73, QED 0.3
Compound (SMILES): Cc1oc(=O)oc1COC(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4cc(F)ccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: CMNTVSNFZAITAK-FSRHSHDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 596.02, ALogP 3.87, HBA 11, HBD 1, PSA 138.73, QED 0.29
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]ccc23)c1CO
InChIKey: KXZFJDNWACAPAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.45, ALogP 4.44, HBA 5, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccccc4)cc23)c1CO
InChIKey: YWQXPHBYNMDYTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.55, ALogP 6.1, HBA 5, HBD 2, PSA 83.8, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1CO
InChIKey: KDGYFQQXQZVVBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 518.55, ALogP 5.81, HBA 6, HBD 3, PSA 104.03, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: ZUIVHNIUTNFOEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 532.58, ALogP 6.11, HBA 6, HBD 2, PSA 93.03, QED 0.27
Compound (SMILES): Nc1cccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)c1
InChIKey: JPFSMTVUJBUQEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 517.56, ALogP 5.69, HBA 6, HBD 3, PSA 109.82, QED 0.25
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: VEVJCCNECRPZOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 544.59, ALogP 6.31, HBA 6, HBD 2, PSA 100.87, QED 0.24
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: VZPFZJCTIHOMPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 573.63, ALogP 5.81, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: GWPUVRXZIAEMEQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry method
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.46, ALogP 5.45, HBA 4, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCc2ccc3c(c2)OCO3)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: BIYKBVGFYUZIRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of PD156707 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.47, ALogP 5.18, HBA 6, HBD 1, PSA 91.29, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OCc2ccc3nsnc3c2)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: OBOOWVLIZKMMIV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.53, ALogP 5.46, HBA 7, HBD 1, PSA 98.61, QED 0.31
Compound (SMILES): N#Cc1ccc(OCc2ccc3nonc3c2)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: KORCPIYBHNCOHU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 429.43, ALogP 4.66, HBA 7, HBD 1, PSA 118.47, QED 0.41
Compound (SMILES): N#CCCC(Oc1cc(OCc2ccccc2)ccc1C(=O)O)c1ccccc1
InChIKey: VHKPWZAMTGZDHP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.44, ALogP 5.39, HBA 4, HBD 1, PSA 79.55, QED 0.53
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N(C)C)cc3)cc(=O)c2c(OC)c1OC
InChIKey: HIPZDRCUEXHNIE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.4, ALogP 3.55, HBA 7, HBD 0, PSA 87.44, QED 0.65
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: QCVCXMSOBNEFFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.43, ALogP 3.94, HBA 7, HBD 0, PSA 87.44, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: HSORCKPFFBYLKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.45, ALogP 4.33, HBA 7, HBD 0, PSA 87.44, QED 0.55
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N(C(C)C)C(C)C)cc3)cc(=O)c2c(OC)c1OC
InChIKey: DQLPRUPXBLERCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 455.51, ALogP 5.1, HBA 7, HBD 0, PSA 87.44, QED 0.49
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCOCC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: JCUOWOCVOUTMOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 441.44, ALogP 3.32, HBA 8, HBD 0, PSA 96.67, QED 0.6
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: QLVVBORSFYQSCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 439.46, ALogP 4.47, HBA 7, HBD 0, PSA 87.44, QED 0.58
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: MDMIBHBETMZPPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 454.48, ALogP 3.23, HBA 8, HBD 0, PSA 90.68, QED 0.58
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: FJZXVHORWNHJFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 530.58, ALogP 4.8, HBA 8, HBD 0, PSA 90.68, QED 0.34
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N(C)C)cc3)cc(=O)c2c(O)c1OC
InChIKey: AKACNSPBIWNROI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 385.37, ALogP 3.24, HBA 7, HBD 1, PSA 98.44, QED 0.74
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: MEYOJYNCUQWPOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.4, ALogP 3.63, HBA 7, HBD 1, PSA 98.44, QED 0.7
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: BCPMGKFDBYFFIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.43, ALogP 4.02, HBA 7, HBD 1, PSA 98.44, QED 0.65
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N(C(C)C)C(C)C)cc3)cc(=O)c2c(O)c1OC
InChIKey: OUGYYHHWOZJTKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 4.8, HBA 7, HBD 1, PSA 98.44, QED 0.59
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCOCC4)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZVKAJYVPPHSLND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.41, ALogP 3.01, HBA 8, HBD 1, PSA 107.67, QED 0.68
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c(O)c1OC
InChIKey: XUXGHKZRMKMIDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 425.44, ALogP 4.17, HBA 7, HBD 1, PSA 98.44, QED 0.67
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCN(C)CC4)cc3)cc(=O)c2c(O)c1OC
InChIKey: KWPAXMSTVLRJKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.45, ALogP 2.93, HBA 8, HBD 1, PSA 101.68, QED 0.66
Compound (SMILES): COc1cc2oc(-c3ccc(OC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(O)c1OC
InChIKey: MWHXBUOVBJZIJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 516.55, ALogP 4.5, HBA 8, HBD 1, PSA 101.68, QED 0.4
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N(C)C)c3)cc(=O)c2c(OC)c1OC
InChIKey: SGYRYNFIMZSGCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 399.4, ALogP 3.55, HBA 7, HBD 0, PSA 87.44, QED 0.65
Compound (SMILES): CCN(C)C(=O)Oc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: FKSWSBYNXYVTPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.43, ALogP 3.94, HBA 7, HBD 0, PSA 87.44, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Oc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: JESGIAJKDOMUBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.45, ALogP 4.33, HBA 7, HBD 0, PSA 87.44, QED 0.55
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N(C(C)C)C(C)C)c3)cc(=O)c2c(OC)c1OC
InChIKey: NVWAWVCIOKEXIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 455.51, ALogP 5.1, HBA 7, HBD 0, PSA 87.44, QED 0.49
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCOCC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: WONJTCPHSYVUON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 3.32, HBA 8, HBD 0, PSA 96.67, QED 0.6
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCCCC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: YUHVVTHWANBGSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 439.46, ALogP 4.47, HBA 7, HBD 0, PSA 87.44, QED 0.58
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: XXVZWVVAMKQCIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.48, ALogP 3.23, HBA 8, HBD 0, PSA 90.68, QED 0.58
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: VNYJQDGWKMJGHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 530.58, ALogP 4.8, HBA 8, HBD 0, PSA 90.68, QED 0.34
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N(C)C)c3)cc(=O)c2c(O)c1OC
InChIKey: AEMHSBVMLMRTLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 385.37, ALogP 3.24, HBA 7, HBD 1, PSA 98.44, QED 0.74
Compound (SMILES): CCN(C)C(=O)Oc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: GSRJQHLCCQZDEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 399.4, ALogP 3.63, HBA 7, HBD 1, PSA 98.44, QED 0.7
Compound (SMILES): CCN(CC)C(=O)Oc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: DXZGBAWOHVWIDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 413.43, ALogP 4.02, HBA 7, HBD 1, PSA 98.44, QED 0.65
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N(C(C)C)C(C)C)c3)cc(=O)c2c(O)c1OC
InChIKey: IGNWCWRHVMDQSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 441.48, ALogP 4.8, HBA 7, HBD 1, PSA 98.44, QED 0.59
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCOCC4)c3)cc(=O)c2c(O)c1OC
InChIKey: KESHOXXPTJLCDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.41, ALogP 3.01, HBA 8, HBD 1, PSA 107.67, QED 0.68
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCCCC4)c3)cc(=O)c2c(O)c1OC
InChIKey: PZUISOYGRJIBNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 4.17, HBA 7, HBD 1, PSA 98.44, QED 0.67
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCN(C)CC4)c3)cc(=O)c2c(O)c1OC
InChIKey: BFLTZZIBCGDLGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 440.45, ALogP 2.93, HBA 8, HBD 1, PSA 101.68, QED 0.66
Compound (SMILES): COc1cc2oc(-c3cccc(OC(=O)N4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(O)c1OC
InChIKey: YPQSERDLWNCLCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 516.55, ALogP 4.5, HBA 8, HBD 1, PSA 101.68, QED 0.4
Compound (SMILES): COc1cc2oc(-c3cccc(O)c3)cc(=O)c2c(OC)c1OC
InChIKey: XJRUMVMLCXYKTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): COc1cc2oc(-c3cccc(O)c3)cc(=O)c2c(O)c1OC
InChIKey: HGMXYCLTWNAEBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): C[C@]1(CC#N)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CC#N
InChIKey: IEVVRZRLNBPVMC-FSGKZVOOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.55, HBA 3, HBD 0, PSA 64.65, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(C(F)(F)F)c3)c2C#N)cc1
InChIKey: YEQNUHCFWUDZRO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 644.64, ALogP 5.71, HBA 11, HBD 3, PSA 163.4, QED 0.13
Compound (SMILES): Cn1c(N2CCOCC2)nc(-c2ccncc2F)cc1=O
InChIKey: GKIMUJASQWOVNJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 290.3, ALogP 0.82, HBA 6, HBD 0, PSA 60.25, QED 0.82
Compound (SMILES): CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: FDZATKOLZHJUHC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.38, ALogP 1.84, HBA 6, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: NUIXEUAEKRDSJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.41, ALogP 2.38, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: NMRFTYLCMLGDQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.39, ALogP 1.99, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-SNVBAGLBSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): CC[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: PPVUWIPMTWCPPI-LLVKDONJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.35, ALogP 1.6, HBA 6, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: FPWPDIRVOBKAGL-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.38, ALogP 1.84, HBA 6, HBD 0, PSA 60.25, QED 0.86