lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C2CCCCC2)cc1
InChIKey: XWVSQDVKYUANDF-LNVKXUELSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 458.57, ALogP 4.51, HBA 7, HBD 1, PSA 120.59, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1
InChIKey: DKSBNGHUMSUEKT-DAFNUICNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 482.46, ALogP 5.91, HBA 5, HBD 1, PSA 77.45, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: ICYQYHUHWIFUDW-LVWGJNHUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 438.58, ALogP 4.47, HBA 6, HBD 1, PSA 101.24, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3F)n2C2CCCCC2)cc1
InChIKey: IETDIJVGOGPMHF-DAFNUICNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.55, ALogP 4.88, HBA 5, HBD 1, PSA 77.45, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)cc1
InChIKey: JZBRPTOTCNQKNA-LNVKXUELSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.57, ALogP 4.51, HBA 7, HBD 1, PSA 120.59, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2C2CCCCC2)cc1
InChIKey: AKCVKHJWJCIUQX-OHYPFYFLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 489.67, ALogP 6.27, HBA 5, HBD 1, PSA 77.45, QED 0.36
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: RLIQPYPOGXEKSF-GYHWCHFESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.6, ALogP 4.91, HBA 5, HBD 1, PSA 77.45, QED 0.64
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: IKGASMNOEDXJEV-GYHWCHFESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.59, ALogP 4.61, HBA 6, HBD 1, PSA 86.68, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccs3)n2C2CCCCC2)cc1
InChIKey: JWBFUKIJOWKJLJ-VZCXRCSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.6, ALogP 4.66, HBA 6, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2C2CCCCC2)cc1
InChIKey: UTJDOVBXBQXJFK-LNVKXUELSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1
Measurement: Ki = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.57, ALogP 4.6, HBA 5, HBD 1, PSA 77.45, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: MLMIYEUFMJHPTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.4, ALogP 0.31, HBA 9, HBD 1, PSA 114.77, QED 0.7
Compound (SMILES): COCc1ccc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N)nc3)nn12
InChIKey: KQAFWWHWJXAIMV-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.4, ALogP 1.14, HBA 9, HBD 1, PSA 103.69, QED 0.74
Compound (SMILES): COCc1ccc2c(N3CCOC[C@H]3C)nc(-c3cnc(N)nc3)nn12
InChIKey: KQAFWWHWJXAIMV-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.4, ALogP 1.14, HBA 9, HBD 1, PSA 103.69, QED 0.74
Compound (SMILES): COCc1ccc2c(N3C4CCC3COC4)nc(-c3cnc(N)nc3)nn12
InChIKey: VNJBGXZDNVXQPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.41, ALogP 1.28, HBA 9, HBD 1, PSA 103.69, QED 0.74
Compound (SMILES): CC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: HTIDOSLMZDLYIV-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 387.9, ALogP 4.52, HBA 6, HBD 2, PSA 79.8, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: HTIDOSLMZDLYIV-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.9, ALogP 4.52, HBA 6, HBD 2, PSA 79.8, QED 0.65
Compound (SMILES): CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QMMHYPPKJAWXON-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.92, ALogP 4.91, HBA 6, HBD 2, PSA 79.8, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QMMHYPPKJAWXON-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.92, ALogP 4.91, HBA 6, HBD 2, PSA 79.8, QED 0.59
Compound (SMILES): CCCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: JJKBVRDINIELEO-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 415.95, ALogP 5.3, HBA 6, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C(C)C)cc2Cl)cn1
InChIKey: BTZWZEOPAGNHAS-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.92, ALogP 4.77, HBA 6, HBD 2, PSA 79.8, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ncc([C@@H](NC(=O)c3nccs3)C(C)C)cc2Cl)cn1
InChIKey: BTZWZEOPAGNHAS-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 401.92, ALogP 4.77, HBA 6, HBD 2, PSA 79.8, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C(C)(C)C)cc2Cl)cn1
InChIKey: ZSBRNBKGSNMERU-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 415.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CC3)cc2Cl)cn1
InChIKey: XWOJZKUZLYUIGS-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.91, ALogP 4.52, HBA 6, HBD 2, PSA 79.8, QED 0.64
Compound (SMILES): Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCC3)cc2Cl)cn1
InChIKey: SCHCEXMOLBCSMV-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 413.93, ALogP 4.91, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): Cc1ccc(Nc2ncc([C@@H](NC(=O)c3nccs3)C3CCC3)cc2Cl)cn1
InChIKey: SCHCEXMOLBCSMV-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.93, ALogP 4.91, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCCC3)cc2Cl)cn1
InChIKey: FNGGVFCXCCMXGS-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 427.96, ALogP 5.3, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCCCC3)cc2Cl)cn1
InChIKey: KLJGHEAFIHJOQP-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.99, ALogP 5.69, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): C=CC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: SPCRQCDPMDWYSK-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.91, ALogP 4.69, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): C/C=C/C[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: LMFVKBXAOJGUNG-REMYHPOOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.93, ALogP 5.08, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): Cc1ccc(Nc2ncc([C@@H](Cc3ccccc3)NC(=O)c3nccs3)cc2Cl)cn1
InChIKey: JZJLCLDQBJRTGH-HXUWFJFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.97, ALogP 5.35, HBA 6, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: DVNWKUJYFPKVSU-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 403.9, ALogP 3.76, HBA 7, HBD 2, PSA 89.03, QED 0.62
Compound (SMILES): CCC[C@@H](NC(=O)c1ccccn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: HYEZAIIGRMBBII-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 395.89, ALogP 4.85, HBA 5, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): COc1ncc(-c2ccc3nc(NC(=O)NC4CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YVAOMSDQXISTTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.51, ALogP 3.02, HBA 8, HBD 3, PSA 139.61, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1
InChIKey: YCMPAJXRYQKAKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.62, ALogP 3.2, HBA 9, HBD 3, PSA 142.85, QED 0.26
Compound (SMILES): Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1
InChIKey: RCKYSTKYIVULEK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.39, ALogP 4.2, HBA 5, HBD 0, PSA 75.12, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: NCHHUFRUEZCIEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 265.25, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): N#Cc1ccc(F)c(-c2cc(-n3cccn3)ncn2)c1
InChIKey: OSJDNYWTKYWUPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.25, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: TVTRAZFYBFPXFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): Fc1cccc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: HKZPYJDJLRYASP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.24, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): COc1cc(F)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: YQPJXCLRHIEFMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.27, ALogP 2.48, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): NC(=O)c1cc(F)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: JEOLLIJNXNLLEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 283.27, ALogP 1.57, HBA 5, HBD 1, PSA 86.69, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: DOTJFXPSPGGSPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 261.29, ALogP 2.51, HBA 5, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: RDPNIWXBEYDORQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of mGLU5 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.71, ALogP 2.85, HBA 5, HBD 0, PSA 67.39, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1
InChIKey: UPDNOLJVPHHECL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.832 nM (pChEMBL 9.079999923706055)
Descriptors: MW 299.7, ALogP 2.99, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(-c2cc(-n3cccn3)ccn2)c1
InChIKey: PELVQDREOGRQCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.3, ALogP 3.11, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(-c2ccnc(-n3cccn3)c2)c1
InChIKey: UNXZNHBCTMVLPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.3, ALogP 3.11, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-n3cc(F)cn3)ncn2)c1
InChIKey: XCUHXIOQUHNXIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.7, ALogP 2.99, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1
InChIKey: VHAMFIBHKMACOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 292.73, ALogP 3.73, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccccn3)ncn2)c1
InChIKey: TXGGVBSAKFDBNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1
InChIKey: JHTGACIQUYSELS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 306.76, ALogP 4.04, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1cc(C#N)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: ZSBXGUSZFWRANX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 301.28, ALogP 3.09, HBA 5, HBD 0, PSA 86.25, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: FQAXDSVNYVVQSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of mGLU5 (unknown origin)
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1
InChIKey: VFZONVUYRRKUEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.692 nM (pChEMBL 9.15999984741211)
Descriptors: MW 317.74, ALogP 3.6, HBA 5, HBD 0, PSA 86.25, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(Cl)cn3)ncn2)c1
InChIKey: YEVYAOASVVGEDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 327.17, ALogP 4.38, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: VDNIKGLCZJGBLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.891 nM (pChEMBL 9.050000190734863)
Descriptors: MW 328.71, ALogP 4.01, HBA 4, HBD 0, PSA 62.46, QED 0.71
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3cccnn3)ncn2)c1
InChIKey: FZPHDXXFWLWILN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 293.72, ALogP 3.13, HBA 5, HBD 0, PSA 75.35, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccncn3)ncn2)c1
InChIKey: AMKOCUCZZIHADS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 259.27, ALogP 2.47, HBA 5, HBD 0, PSA 75.35, QED 0.71
Compound (SMILES): CN1CCC[C@H]1COc1cccc(O)c1
InChIKey: GMXMIEACANMTOP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1cccc(OC[C@@H]2CCCN2)c1
InChIKey: LHVWERCMMWQFDK-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 193.25, ALogP 1.52, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CN1CC[C@H]1COc1cccc(O)c1
InChIKey: WPIOOGNLSRYEIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 193.25, ALogP 1.48, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1cccc(OC[C@@H]2CCN2)c1
InChIKey: XUFHNWWGOZPOSG-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 179.22, ALogP 1.13, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cncc(O)c1
InChIKey: VRDFPEYWEQFXGS-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 208.26, ALogP 1.26, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): Oc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: XKTDZPFHTDLVPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 194.23, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1OC[C@@H]1CCCN1C
InChIKey: HUISIAJPYRRIIK-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccccc1OC[C@@H]1CCCN1
InChIKey: RKGKCHBDKRVJAV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 207.27, ALogP 1.83, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[C@@H](Oc1ccccc1)[C@@H]1CCCN1C
InChIKey: UOPNAMLYCDNDDL-YPMHNXCESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(Oc1ccccc1)C1CCCN1C
InChIKey: UOPNAMLYCDNDDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccc(O)cc1OC[C@@H]1CCCN1C
InChIKey: LUMHKBSLNLNGBS-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 237.3, ALogP 1.87, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1ccc(O)cc1OC[C@@H]1CCCN1
InChIKey: LBQDCGVBPORCCF-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 223.27, ALogP 1.53, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
InChIKey: YLGJLNIJMRIYHN-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
InChIKey: YLGJLNIJMRIYHN-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1ncccc1OC[C@@H]1CCCN1C
InChIKey: DSISHIILOUXUEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 222.29, ALogP 1.56, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COc1ncccc1OC[C@@H]1CCCN1
InChIKey: NINLMIQMKICSOD-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.26, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.81
Compound (SMILES): COc1ccncc1OC[C@@H]1CCCN1C
InChIKey: IDCKFOFDGKCPQY-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 222.29, ALogP 1.56, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COc1ccncc1OC[C@@H]1CCCN1
InChIKey: LNSWECRSSXELIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 208.26, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): C[C@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCCO2
InChIKey: UJKWLAZYSLJTKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 207.27, ALogP 1.61, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCCO2
InChIKey: UJKWLAZYSLJTKA-VIFPVBQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 207.27, ALogP 1.61, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCCO2
InChIKey: UJKWLAZYSLJTKA-SECBINFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 207.27, ALogP 1.61, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CNC(C)C(=O)c1ccc2c(c1)OCCO2
InChIKey: MRFMNGZRIIBJTB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.26, ALogP 1.25, HBA 4, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CNC(C)C(=O)c1ccc2c(c1)OCO2
InChIKey: VKEQBMCRQDSRET-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 207.23, ALogP 1.21, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCOC(Cc1nnn[nH]1)c1ccc(OCc2ccccc2C)cc1
InChIKey: RULURJHQMAHGKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.41, ALogP 3.41, HBA 5, HBD 1, PSA 72.92, QED 0.68
Compound (SMILES): CCOC(c1ccc(OCc2ccccc2C)cc1)C(F)(F)C(=O)O
InChIKey: DHQZFESCZXGHDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.36, ALogP 4.37, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CCOC(CC(=O)NS(C)(=O)=O)c1ccc(OCc2ccccc2C)cc1
InChIKey: LVYRVKSUBHYBIC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.49, ALogP 3.12, HBA 5, HBD 1, PSA 81.7, QED 0.71
Compound (SMILES): CCOC(CC(=O)O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: TXGLECKWAMQZFX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.38, ALogP 3.8, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCOC(CC(=O)O)c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: BQXKJTSSEKLJKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.26, ALogP 5.16, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIKey: DDQCXCZKRSHJRG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.23, ALogP 5.26, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(C)c1
InChIKey: VRUGCGRXLNANPI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.27, ALogP 5.43, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIKey: HMAAHVPMHUZXLP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.24, ALogP 5.03, HBA 5, HBD 1, PSA 98.9, QED 0.46
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1F
InChIKey: YGFMOXAKVHMVQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.23, ALogP 5.26, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: DHTPINXTFPDEOC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.69, ALogP 5.78, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: FFLSYGDTCBXIDC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.27, ALogP 5.13, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: QEBGHCQEFGYEED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.34, ALogP 3.96, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: SMPHVYRQSMPMBE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.8, ALogP 4.47, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(OC)c2)cc1
InChIKey: FVZWSJSCDHOWMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.38, ALogP 3.83, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(OCOC)c2)cc1
InChIKey: ZKVWPGFKFZFVAJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.41, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: INFWETYQHQCBJT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.45, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.49