lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: GAENEKJGLXICIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: VUNSOCGMBRUSCG-FRMZLZDCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1964.4
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LBODTNMZCCOGSK-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human MCF7 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-NQIIEAPRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1702
Compound (SMILES): CCC(=O)NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PXNWBWKPLQHYRI-RZYNTDKESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1758.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VGLAKDPLQDLNLW-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1539.94
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ZCPWOSPECIMESU-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1605.91
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: DFTTXCVAQGMFHN-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1633.96
Compound (SMILES): O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: NTCCWWNRATWWLQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: HPGYXBMGZJDAJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C)c2)c1
InChIKey: IBNFBUZURJLOIX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells incubated for 24 hrs in presence of P4 by alkaline phosphatase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): CC(C)OC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: JDNUWBKKCJHGHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) coincubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.52, ALogP 4, HBA 8, HBD 1, PSA 104.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: ZENSLLXCLNJAMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) coincubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578, ALogP 5.34, HBA 7, HBD 2, PSA 106.84, QED 0.42
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: HFOKVVVCWLIUBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.46, ALogP 2.76, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: UTGNVKDQKQTRCO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK channel-mediated 86Rb+ flux
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.51, ALogP 1.3, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: INGZRGKJUHWGLX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O60928
Assay: Inhibition of Kir7.1 channel (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SLBBZSWGKDNDJZ-JINQPTGOSA-N
Target: Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P11473
Assay: Transactivation of recombinant human VDR/RXRalpha expressed in HEK293 cells after 24 hrs by Dual-luciferase reporter gene assay
Measurement: EC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 472.67, ALogP 4.82, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)cnc2[nH]1)C(F)(F)F
InChIKey: FVVCINVYALBDMF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(C(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GODBXMQWXMDZOL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 437.48, ALogP 5.73, HBA 3, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: ZESLIMQZPCLMJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3cccnc3)ncc2[nH]1)C(F)(F)F
InChIKey: OKFDQVOVQDXKRE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.49, ALogP 5.67, HBA 4, HBD 2, PSA 74.69, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCCC3)ncc2[nH]1)C(F)(F)F
InChIKey: JJGDCOFMYMNIND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.51, ALogP 5.21, HBA 4, HBD 2, PSA 65.04, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: LBBVZEVHJCWQLW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.51, ALogP 4.45, HBA 5, HBD 2, PSA 74.27, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCS(=O)(=O)CC3)ncc2[nH]1)C(F)(F)F
InChIKey: VIQIHMYRFPSQJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.57, ALogP 3.84, HBA 6, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: RIPQLOCNIOPCFT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: RCQVRWJFEKOHOS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
InChIKey: YUENOOALVDTBKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: YODZJEXOVOLTHE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.41, ALogP 4.47, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: GOOXKCJWRRSCPC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.41, ALogP 4.24, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: AZYGKDQZZHOKOM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.87, ALogP 4.75, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VORSJOLOEGVROH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: BKTGHYFKGYEFMO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnncc2[nH]1)C(F)(F)F
InChIKey: YGMWYZPIFDQGCI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)nnc2[nH]1)C(F)(F)F
InChIKey: NLCVZOCZDYTQEL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
InChIKey: RSMAEJMIEPTWJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nccnc2[nH]1)C(F)(F)F
InChIKey: JXOGFYZFEZZKKQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCOCC3)CC2)cc(C(F)(F)F)c1
InChIKey: GLGZVOVECKGFLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.51, ALogP 6.45, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): CN1CCN(C2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)CC1
InChIKey: VWZHCBREEQMVBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.55, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): N[C@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): N[C@@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): N[C@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): N[C@@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): CCNC1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: CCIMZLOHGVNGLX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.47, ALogP 6.73, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(NC3CC3)CC2)cc(C(F)(F)F)c1
InChIKey: BYTBSOKVLMSRRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.49, ALogP 6.87, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): CN(C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: YSVJULQFSACURE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CCN(CC)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: USYVFVQJENXQQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.53, ALogP 7.46, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIKey: SWXZYYXRVNVSHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.51, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCCC3)CC2)cc(C(F)(F)F)c1
InChIKey: FSZGNLAQHDTJEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.54, ALogP 7.61, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CN(C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: QHPRLDAGUGKEPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CC(C)N(C(C)C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: LCQBPNWAJFSCIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.56, ALogP 7.85, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(NC3CC3)C2)cc(C(F)(F)F)c1
InChIKey: SIRLPVNKNQJFET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 457.46, ALogP 6.48, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COCCN(C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: PRSWAFRRJSUDEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 6.31, HBA 3, HBD 0, PSA 21.7, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCC3)C2)cc(C(F)(F)F)c1
InChIKey: HSPRYBQFUPQTHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.49, ALogP 6.83, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCCC3)C2)cc(C(F)(F)F)c1
InChIKey: SVNARMJNQZDVGN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.51, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCOCC3)C2)cc(C(F)(F)F)c1
InChIKey: KNSNLGZARQKZRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.48, ALogP 6.06, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): CNC1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: WPKQETANFXEHPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.45, ALogP 6.34, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: UOQLTFOUMSADAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 489.57, ALogP 5.56, HBA 7, HBD 2, PSA 92.37, QED 0.27
Compound (SMILES): CN(CCCCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: BPVJZBQJEWWPRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.57, ALogP 5.94, HBA 6, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: PPGBZXSKJKTWML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 38450 nM (pChEMBL 4.420000076293945)
Descriptors: MW 487.6, ALogP 6.33, HBA 6, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: BPPTXAQEIQFQDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 503.6, ALogP 5.95, HBA 7, HBD 2, PSA 92.37, QED 0.23
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: HDOGNYZGWBAVKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.62, ALogP 6.34, HBA 7, HBD 2, PSA 92.37, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc(-c2coc3cc(OCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: OUZOUVHYPWUOIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 680.84, ALogP 7.76, HBA 9, HBD 1, PSA 93.84, QED 0.09
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: GKGSKVGZCUKOSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 648.84, ALogP 8.53, HBA 7, HBD 1, PSA 75.38, QED 0.09
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: FFTKMAHTNAEBCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AchE using acetylthiocholine as substrate after 15 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 708.9, ALogP 8.55, HBA 9, HBD 1, PSA 93.84, QED 0.08
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2coc3cc(OCCCCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: OQWVNEVVSZSFSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 765, ALogP 10.11, HBA 9, HBD 1, PSA 93.84, QED 0.06
Compound (SMILES): CN(CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: UHEFUZGXAMQXQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.57, ALogP 5.94, HBA 6, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: ZIZAOGVFUXZHDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 487.6, ALogP 6.33, HBA 6, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: IVDBOZXZGIOCCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 503.6, ALogP 5.95, HBA 7, HBD 2, PSA 92.37, QED 0.23
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1OC
InChIKey: ONQKJLHUNHPZMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 517.62, ALogP 6.34, HBA 7, HBD 2, PSA 92.37, QED 0.2
Compound (SMILES): CN(CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: UULZWILQLKRCHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 49250 nM (pChEMBL 4.309999942779541)
Descriptors: MW 431.49, ALogP 4.77, HBA 6, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): CCN(CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: AQMLTOWGCRQUOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 42830 nM (pChEMBL 4.369999885559082)
Descriptors: MW 445.52, ALogP 5.16, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: TUUXAEKZCBTWQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 37430 nM (pChEMBL 4.429999828338623)
Descriptors: MW 461.51, ALogP 4.78, HBA 7, HBD 2, PSA 92.37, QED 0.35
Compound (SMILES): CCN(CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: HRZSJNNGYOZRRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.54, ALogP 5.17, HBA 7, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): CN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: MZIPJOKXAVMGNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.52, ALogP 5.16, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: CAQVZKXGFDSSBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.54, ALogP 5.55, HBA 6, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: QOCCESHJQCGIHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.54, ALogP 5.17, HBA 7, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): CN(CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: GBPNLMRKZPVHEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 36290 nM (pChEMBL 4.440000057220459)
Descriptors: MW 431.49, ALogP 4.77, HBA 6, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: STWYDJBHZCAVTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.52, ALogP 5.16, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: LIQSIRIUUVJETM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 461.51, ALogP 4.78, HBA 7, HBD 2, PSA 92.37, QED 0.35
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1OC
InChIKey: JLGAWPHSZUAOQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.54, ALogP 5.17, HBA 7, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): CN(CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: IISSHJCXAGCFCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 445.52, ALogP 5.16, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: TUCFICLHLWFNOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.54, ALogP 5.55, HBA 6, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: QWQWBVKBXHYTQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.54, ALogP 5.17, HBA 7, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1OC
InChIKey: DQSIJOCXQIJUHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 489.57, ALogP 5.56, HBA 7, HBD 2, PSA 92.37, QED 0.27
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: YWWYRZVHAKUVLG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 4.3, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COc1ccc2c(c1)oc1cccc(CNC(C)C)c12
InChIKey: IGFHLBTUVSKECP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 269.34, ALogP 4.09, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): CCNCc1cccc2oc3cc(OC)ccc3c12
InChIKey: FGGONMAZRHFUPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 255.32, ALogP 3.7, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): CCN(C)Cc1cccc2oc3cc(OC)ccc3c12
InChIKey: VYQATYLWLWWDJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.34, ALogP 4.05, HBA 3, HBD 0, PSA 25.61, QED 0.71
Compound (SMILES): CCN(CC)Cc1cccc2oc3cc(OC)ccc3c12
InChIKey: PKRJYQBHUXGYND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 39110 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.37, ALogP 4.44, HBA 3, HBD 0, PSA 25.61, QED 0.69
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12
InChIKey: DSYAVZFNUYSNIS-FNXXIHLHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.42, ALogP 2.08, HBA 5, HBD 1, PSA 80.81, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: ZKJOZWMECIBIDN-OAQYLSRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2
InChIKey: FZVRFUGGFKLGMD-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.84, ALogP 3.27, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)c(F)cc1O2
InChIKey: ZXDMKDVEFBRFIO-VDGAXYAQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.39, ALogP 2.75, HBA 6, HBD 1, PSA 78.96, QED 0.76
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: RDZAVTLTLVWTMX-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.85, ALogP 3.13, HBA 6, HBD 1, PSA 78.96, QED 0.82
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2
InChIKey: MXBGLDSLXJVVHS-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.84
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: ZRALUYSQRKNIJM-VDGAXYAQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: ADNNRZBATPWJKB-WDSOQIARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.39, ALogP 1.87, HBA 7, HBD 1, PSA 91.85, QED 0.84
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@H]12
InChIKey: MQRUEXQPTDUCPL-RSAPIUNTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.42, ALogP 2.06, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12
InChIKey: ZYBCWTRDTPBTDB-ZMTUXBBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.4, ALogP 2.61, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@H]12
InChIKey: XSHDYYXRYMABRT-ZMTUXBBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.46, ALogP 3.33, HBA 6, HBD 1, PSA 69.73, QED 0.76