lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4cccc(Cl)c4)c3C2)c1
InChIKey: LGJFKJZACFWJMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.98, ALogP 6.01, HBA 4, HBD 1, PSA 71.01, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccc(Cl)cc4C)c3C2)c1
InChIKey: WDXYFNVYBQWTCP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 484, ALogP 6.32, HBA 4, HBD 1, PSA 71.01, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4CC)c3C2)c1
InChIKey: KXMSYCOPFVTPLB-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.59, ALogP 5.92, HBA 4, HBD 1, PSA 71.01, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)cc2)no1
InChIKey: USZWRGWERFWVSE-WVPZODRTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(c5ccc(C(F)(F)F)cc5)CC34)n2C)s1
InChIKey: IPRYGZPENCDGPQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 493.62, ALogP 5.47, HBA 7, HBD 0, PSA 46.84, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2c(C)nn3c(NCCN)cc(C)nc23)c(C)c1
InChIKey: UVAHCYCPGXCPIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.44, ALogP 3.31, HBA 5, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): COc1ccc(CCNCCNc2cc(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn23)cc1
InChIKey: QJJMKLJWZWFUNB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.62, ALogP 5.19, HBA 6, HBD 2, PSA 63.48, QED 0.34
Compound (SMILES): Cc1cc(C)c(-c2c(C)nn3c(NCCNC4CCCC4)cc(C)nc23)c(C)c1
InChIKey: DVEWGRXTKZEQIV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.56, ALogP 4.88, HBA 5, HBD 2, PSA 54.25, QED 0.59
Compound (SMILES): Cc1cc(NCCNC2CCCC2)n2nc(C)c(-c3c(Cl)cccc3Cl)c2n1
InChIKey: QWBDMPTVXYWNBF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.37, ALogP 5.26, HBA 5, HBD 2, PSA 54.25, QED 0.54
Compound (SMILES): Cc1cc(NCCNC2CCOCC2)n2nc(C)c(-c3c(Cl)cccc3Cl)c2n1
InChIKey: URLFCWFWFYOCGV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.37, ALogP 4.5, HBA 6, HBD 2, PSA 63.48, QED 0.56
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: CVABPTLRAQIZJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY Y1 receptor in human SK-N-MC cells assessed as inhibition of NPY-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.4, ALogP 4.51, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): CCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: KXVKWNPVAHBIOP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.42, ALogP 4.9, HBA 7, HBD 2, PSA 72.71, QED 0.45
Compound (SMILES): CCCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: BDXJFKAUYFPXFH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.45, ALogP 5.29, HBA 7, HBD 2, PSA 72.71, QED 0.4
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCC(C)NC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: LFQHATSISOZURQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.42, ALogP 4.9, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCC(C)(C)NC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: ATUVDIADSMQSEJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.45, ALogP 5.29, HBA 7, HBD 2, PSA 72.71, QED 0.47
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCCCC4F)cc(C)nc23)c(Cl)c1
InChIKey: BWLZMTCKRMQEHI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.42, ALogP 5.61, HBA 6, HBD 2, PSA 63.48, QED 0.43
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNCCF)cc(C)nc23)c(Cl)c1
InChIKey: QLJCPZDNIAKTPY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.32, ALogP 4.3, HBA 6, HBD 2, PSA 63.48, QED 0.53
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNCC(F)F)cc(C)nc23)c(Cl)c1
InChIKey: WMZIEOXBMBZGQD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.31, ALogP 4.6, HBA 6, HBD 2, PSA 63.48, QED 0.5
Compound (SMILES): CCN(CCN)c1nc(C)nc2c1c1ccccc1n2-c1c(C)cc(C)cc1C
InChIKey: SGLVOPQINJXTEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRHR
Measurement: Ki = 4474 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.53, ALogP 4.59, HBA 5, HBD 1, PSA 59.97, QED 0.54
Compound (SMILES): CCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: UXIALOMGVLZUED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 283.31, ALogP 3.3, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C#N)c2)nc1
InChIKey: JEDUIRYTLKUMNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 2831 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CCCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: TUWKJYXUJISFEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 297.33, ALogP 3.69, HBA 3, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1ccccc1
InChIKey: OAXZPTTYXBVVPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.95, ALogP 6.98, HBA 4, HBD 1, PSA 70.71, QED 0.3
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1cccc(F)c1
InChIKey: WRLPOVDSSWLTDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 492.94, ALogP 7.12, HBA 4, HBD 1, PSA 70.71, QED 0.28
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1ccc(F)cc1
InChIKey: YDSUZUAREGGIJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.94, ALogP 7.12, HBA 4, HBD 1, PSA 70.71, QED 0.28
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1cccc2ccccc12
InChIKey: QXMHSRQAHOLIQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.01, ALogP 8.14, HBA 4, HBD 1, PSA 70.71, QED 0.25
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1cc(-c2cc(F)cc(F)c2)ccn1
InChIKey: YXFCIGALVQFZGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.91, ALogP 6.79, HBA 4, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZTPQEXIBYYNKBX-UBXMOETMSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.68, ALogP 5.57, HBA 4, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
InChIKey: QYNYSIOWDVIGEA-DRBKCPGESA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 558.81, ALogP 6.79, HBA 5, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: OAPAKBQVPSZMLI-LWCIIODOSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 510.68, ALogP 5.48, HBA 6, HBD 2, PSA 126.61, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIKey: OKZBZKXNLZITBV-ZRMCUCBQSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 483.67, ALogP 5.71, HBA 4, HBD 2, PSA 83.47, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1cccs1)C(=O)O
InChIKey: MQLFDFLYIJHAIZ-OWNDRHNHSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.71, ALogP 5.63, HBA 5, HBD 2, PSA 83.47, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: LFZYDNHNQFRHDP-FDVXRVMTSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 557.78, ALogP 7.36, HBA 5, HBD 2, PSA 92.7, QED 0.17
Compound (SMILES): O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2)c1
InChIKey: GMTCWDQOSDUWEX-MHWRWJLKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 283.29, ALogP 1.57, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): CN(C)c1cc[n+](C[C@@H]2C[C@H]2C[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: WPTYVKMHRJGDCE-SZKOKKDDSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.46, ALogP 1.73, HBA 2, HBD 0, PSA 14.24, QED 0.75
Compound (SMILES): CN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-]
InChIKey: BHBALPVPJLHIKQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.49, ALogP 2.49, HBA 2, HBD 0, PSA 14.24, QED 0.64
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)c1
InChIKey: SCGPHYAAZDZFFO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.71, ALogP 5.48, HBA 2, HBD 0, PSA 14.24, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)c3)cc1)CC2.[Br-].[Br-]
InChIKey: KQHQDMFPRSEQEI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 644.82, ALogP 5.52, HBA 6, HBD 0, PSA 51.16, QED 0.19
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)C)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: OWDKSTKWSKAAGW-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 348.49, ALogP 2.49, HBA 2, HBD 0, PSA 14.24, QED 0.64
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6ccccc6C5)cc4)cc3)cc1)C2
InChIKey: PWYKODUQZFCOHP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.71, ALogP 5.48, HBA 2, HBD 0, PSA 14.24, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: CIQWMTQCEZEPEO-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Competitive inhibition of red kidney bean PAP using para-nitrophenol as substrate at pH 4.9 preincubated for 10 mins by UV-visible spectrophotometry
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.61, ALogP 7.61, HBA 2, HBD 3, PSA 86.63, QED 0.16
Compound (SMILES): COCCN(C)Cc1ccc2nc3sc(C(=O)N([11CH3])C4CCCCC4)cn3c2c1
InChIKey: AQINBUDFKZIGCN-JVVVGQRLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1 by PET analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 414.58, ALogP 4.03, HBA 6, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(O)c2)nc2ccccc12
InChIKey: PBQNUGROSFQNQN-VCHYOVAHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of purified N-terminal GST-tagged LRRK2 G2019S mutant autophosphorylation activity using [gamma32-P]ATP
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 293.33, ALogP 3.4, HBA 5, HBD 3, PSA 77.74, QED 0.39
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4OC)c3C2)c1
InChIKey: TYUJLENLIPTJME-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.56, ALogP 5.37, HBA 5, HBD 1, PSA 80.24, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4O)c3C2)c1
InChIKey: RZWHNFSBSJDLES-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.53, ALogP 5.06, HBA 5, HBD 2, PSA 91.24, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4CO)c3C2)c1
InChIKey: HYGMFNNXCJUIJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.56, ALogP 4.85, HBA 5, HBD 2, PSA 91.24, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4c(C)cccc4C)c3C2)c1
InChIKey: JLMAYMOTYPBMJB-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.59, ALogP 5.98, HBA 4, HBD 1, PSA 71.01, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4c(C)cccc4Cl)c3C2)c1
InChIKey: ZOMDEQSQHZPIQE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484, ALogP 6.32, HBA 4, HBD 1, PSA 71.01, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4c(Cl)cccc4Cl)c3C2)c1
InChIKey: IRYDZYNRVMWIEJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.42, ALogP 6.67, HBA 4, HBD 1, PSA 71.01, QED 0.34
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc[n+]([O-])c4)nc(-c4ccccc4C)c3C2)c1
InChIKey: ULURDPIPJCOTEC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.56, ALogP 4.91, HBA 4, HBD 1, PSA 85.06, QED 0.34
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccncc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: ULLGPFLSMWEVIB-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.56, ALogP 5.67, HBA 4, HBD 1, PSA 71.01, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: QZDVQNLXGCAQCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.57, ALogP 6.27, HBA 3, HBD 1, PSA 58.12, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C)cc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: RLZHHJZYCDLHIY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.6, ALogP 6.58, HBA 3, HBD 1, PSA 58.12, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccc(C)c4)nc(-c4ccccc4C)c3C2)c1
InChIKey: LMMOGINGTQYIKX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.6, ALogP 6.58, HBA 3, HBD 1, PSA 58.12, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: CAVJYPQRQJHVEV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.57, ALogP 7.29, HBA 3, HBD 1, PSA 58.12, QED 0.31
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccc(C#N)c4)nc(-c4ccccc4C)c3C2)c1
InChIKey: BTLTWBJIMQJJAP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.58, ALogP 6.14, HBA 4, HBD 1, PSA 81.91, QED 0.39
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C#N)cc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: ULJQZILPUMWHJT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.58, ALogP 6.14, HBA 4, HBD 1, PSA 81.91, QED 0.39
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: MREVJNORNURGCV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.56, ALogP 6.41, HBA 3, HBD 1, PSA 58.12, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccc(F)c4)nc(-c4ccccc4C)c3C2)c1
InChIKey: XNLMZQXQHOWWMI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.56, ALogP 6.41, HBA 3, HBD 1, PSA 58.12, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc5ccccc5c4)nc(-c4ccccc4C)c3C2)c1
InChIKey: FKLJREZAGWNJAW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.63, ALogP 7.42, HBA 3, HBD 1, PSA 58.12, QED 0.28
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cnc5ccccc5c4)nc(-c4ccccc4C)c3C2)c1
InChIKey: QZSILTRQHXJPOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.62, ALogP 6.82, HBA 4, HBD 1, PSA 71.01, QED 0.29
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc5c(c4)OCO5)nc(-c4ccccc4C)c3C2)c1
InChIKey: DLXNCEJKEWNGNI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.58, ALogP 6, HBA 5, HBD 1, PSA 76.58, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cnccc4C#N)nc(-c4ccccc4C)c3C2)c1
InChIKey: PHLWFZAXCSGRRG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.57, ALogP 5.54, HBA 5, HBD 1, PSA 94.8, QED 0.42
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: WBFZANJQMLFGOG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.55, ALogP 5.06, HBA 5, HBD 1, PSA 83.9, QED 0.47
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cnc(C#N)nc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: PUUQCIRREZCBEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.56, ALogP 4.93, HBA 6, HBD 1, PSA 107.69, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4c(C)noc4C)nc(-c4ccccc4C)c3C2)c1
InChIKey: JUFJOGWAHDLPEF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.57, ALogP 5.88, HBA 5, HBD 1, PSA 84.15, QED 0.41
Compound (SMILES): C#CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: YKIVECDGASVMLO-XMHGGMMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 345.4, ALogP 1.99, HBA 5, HBD 3, PSA 100.02, QED 0.19
Compound (SMILES): C#CCOc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1
InChIKey: ZNPSDGQOVMWWIJ-XDHOZWIPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.34, ALogP 1.58, HBA 5, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@@H](c2ccccc2)O1
InChIKey: WIBGNIZQIHHGDX-IJWZMBIRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 568.63, ALogP 4.31, HBA 7, HBD 3, PSA 137.4, QED 0.13
Compound (SMILES): O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@H](c2ccccc2)O1
InChIKey: WIBGNIZQIHHGDX-WELKDMSESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 568.63, ALogP 4.31, HBA 7, HBD 3, PSA 137.4, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: HKCAJOSBLPUPKD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 644.82, ALogP 5.52, HBA 6, HBD 0, PSA 51.16, QED 0.19
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(C3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(C4CCCCC4)cc3)c2)c1
InChIKey: ZFSBWZMGISOEOY-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 502.75, ALogP 8.12, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): [Br-].[Br-].c1ccc(-c2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(-c6ccccc6)cc5)c4)c3)cc2)cc1
InChIKey: KLDZZBDIKJDTON-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.65, ALogP 7.36, HBA 0, HBD 0, PSA 7.76, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)c4)c3)cc1)CC2.[Br-].[Br-]
InChIKey: NJSIHEGFDNQBJN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 720.91, ALogP 7.19, HBA 6, HBD 0, PSA 51.16, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCc7ccccc7C6)cc5)cc4)cc3)cc1)C2
InChIKey: KZEQNMHTQHCQSR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 600.81, ALogP 7.15, HBA 2, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: YYBHVAGVGMJLKZ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 720.91, ALogP 7.19, HBA 6, HBD 0, PSA 51.16, QED 0.13
Compound (SMILES): CN(c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5cc(Cl)cc(Cl)c5)cc4)cc3)cc2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: VBMYMLQHEQZZON-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 686.51, ALogP 10.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1Cc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: LTIRDMTYCMHEFP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 490.7, ALogP 5.15, HBA 2, HBD 0, PSA 14.24, QED 0.32
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1Cc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIKey: TXDMETHUDXBBGH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.75, ALogP 5.93, HBA 2, HBD 0, PSA 14.24, QED 0.27
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCOCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCOCC3)cc2)cc1
InChIKey: CVFVSJIJTYNUST-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 536.72, ALogP 3.82, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: XRTRTZVDVGIJJF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.75, ALogP 5.73, HBA 2, HBD 0, PSA 14.24, QED 0.25
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIKey: KDWYYZWMDLUFFY-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.8, ALogP 6.51, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIKey: VTPUALFRZXHSNU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.86, ALogP 7.29, HBA 2, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YLHINOUDZGYMNO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.7, ALogP 5.06, HBA 2, HBD 0, PSA 14.24, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCCCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: PIIWXNWXSUZNFS-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 532.78, ALogP 6.12, HBA 2, HBD 0, PSA 14.24, QED 0.17
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(NC3CCCCC3)cc2)ccc1CCCCc1ccc(C[n+]2ccc(NC3CCCCC3)cc2)cc1
InChIKey: QWDJVRALAPXWAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 588.88, ALogP 8.41, HBA 2, HBD 2, PSA 31.82, QED 0.12
Compound (SMILES): C(=C/c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1)\c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.[Br-].[Br-]
InChIKey: RQTRSNJNHQEUIH-MIIBGCIDSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.76, ALogP 6.51, HBA 2, HBD 0, PSA 14.24, QED 0.19
Compound (SMILES): [Br-].[Br-].c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1
InChIKey: BRACFVJODBYDLR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.63, ALogP 5.61, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): OC1C[N+]2(Cc3cccc(-c4cccc(C[N+]56CCC(CC5)C(O)C6)c4)c3)CCC1CC2.[Br-].[Br-]
InChIKey: IXKPQHNSHAGEIZ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.62, ALogP 3.56, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): OC1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2.[Br-].[Br-]
InChIKey: SLEPOKXRYKGFIV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.68, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): OC1C[N+]2(Cc3ccc(/C=C/c4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2.[Br-].[Br-]
InChIKey: WYXMJYZRPUAPAI-SEPHDYHBSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.66, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CN(C)c1cc[n+](Cc2cc(C[n+]3ccc(N(C)C)cc3)cc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-].[Br-]
InChIKey: OWTQRWHACRUEPY-UHFFFAOYSA-K
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 483.68, ALogP 2.89, HBA 3, HBD 0, PSA 21.36, QED 0.34
Compound (SMILES): CN(c1cc[n+](Cc2cc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)c2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-].[Br-]
InChIKey: MPRWCKXAVYVDIK-UHFFFAOYSA-K
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 876.57, ALogP 11.92, HBA 3, HBD 0, PSA 21.36, QED 0.11
Compound (SMILES): Cc1c2c(C)c3c(C)c1C[n+]1ccc(cc1)NCc1cc(cc(c1)CNc1cc[n+](cc1)C3)CNc1cc[n+](cc1)C2.[Br-].[Br-].[Br-]
InChIKey: VKIXLKPXXFMGFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 555.75, ALogP 5.08, HBA 3, HBD 3, PSA 47.73, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.72, ALogP 4.93, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: GONPDXMFVDCRNT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 239.34, ALogP 2.62, HBA 1, HBD 0, PSA 7.12, QED 0.75
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(C(F)(F)F)cc2)c1
InChIKey: IYGVHLGRJAXJRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 assessed as p-nitrophenol release after 1 hr
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 533.16, ALogP 7.9, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2cccc(C(F)(F)F)c2)c1
InChIKey: LAPAHPFWGCGISY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 assessed as p-nitrophenol release after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.16, ALogP 7.9, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccccc2C(F)(F)F)c1
InChIKey: HEXSXNADVYOQGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 assessed as p-nitrophenol release after 1 hr
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 533.16, ALogP 7.9, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): Cn1cc2c(nc(NC(=O)N[n+]3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VTVJPAMEFYSPJV-UHFFFAOYSA-O
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 376.36, ALogP 1.33, HBA 8, HBD 2, PSA 119.05, QED 0.46
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1
InChIKey: YREOGTTULHMFSV-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.41, ALogP 3.3, HBA 5, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H](c2nc(-c3ccccn3)no2)C1
InChIKey: WLKJRCMNWNONOP-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGluR5 receptor expressed in HEK293A cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.37, ALogP 2.64, HBA 5, HBD 0, PSA 72.12, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@@H](c2nc(-c3ccccn3)no2)C1
InChIKey: WLKJRCMNWNONOP-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.64, HBA 5, HBD 0, PSA 72.12, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1
InChIKey: MFBGEDUXDPXFRQ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 329.37, ALogP 3.38, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1
InChIKey: MFBGEDUXDPXFRQ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.37, ALogP 3.38, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H](c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: SVDUTEHSNVPABA-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.83, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.85