lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(F)c1)c1ccc(Cl)cc1Cl
InChIKey: ZTGVHNBZFLSODQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.32, ALogP 6.27, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: PVGMGRKQQQTCKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.77, ALogP 7.81, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cnc2ccccc2c1
InChIKey: QHTHSQXFWCRPEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.36, ALogP 6.34, HBA 5, HBD 1, PSA 85.36, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: HXAQNJVOIBPHCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.78, ALogP 7.39, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2ccc3ncccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: BZNKJBLTXSCEIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)c(Oc2cncc(Cl)c2)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: PQZDPDLJIUSAGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 565.71, ALogP 7.67, HBA 4, HBD 1, PSA 68.29, QED 0.32
Compound (SMILES): N#Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: HYZYVEZIXMCICK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.17, ALogP 6.16, HBA 5, HBD 1, PSA 92.08, QED 0.46
Compound (SMILES): Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: GVPOBQMDDUCYKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.18, ALogP 6.6, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): NC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: UOVZAVLNUTTZBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 507.18, ALogP 5.39, HBA 5, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): CC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: GIORSITYZQXFRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.19, ALogP 6.49, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cncc(Cl)c2)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: GVNJSJWCBCKBBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.71, ALogP 6.65, HBA 4, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: GWGJULRGKVMITG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.72, ALogP 5.51, HBA 5, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: QFNZJYYBROPINR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.74, ALogP 5.94, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: HKTCATSIOBBJNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.8, ALogP 5.04, HBA 6, HBD 1, PSA 102.43, QED 0.5
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: RKBDMJFHOKSYPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.74, ALogP 5.64, HBA 5, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cncc(Cl)c2)cc1)c1ccc(Cl)cc1Cl
InChIKey: NDJHCHIRFDMKCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.71, ALogP 5.63, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)cs3)ccc2c1
InChIKey: OGLKJXIUGJVUHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.57, ALogP 5.55, HBA 6, HBD 0, PSA 43.82, QED 0.39
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: KPKJQINJXGFAPS-NBGICTFWSA-M
Target: Tryptase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRR2
Assay: Inhibition of Tryptase gamma1 (unknown origin) using Z-GPR-AMC substrate incubated for 15 mins prior to substrate addition measured for 2 hrs
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): N#Cc1cccnc1C(=O)NC1CCCC(NC(=O)c2cccc(Cl)c2)C1
InChIKey: SFPHLFHZUAYDLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.85, ALogP 3.08, HBA 4, HBD 2, PSA 94.88, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1ccccc1
InChIKey: HOVXIRMSGPGRKG-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.85, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2ccccc2F)C1)c1cccc(Cl)c1
InChIKey: WKOOILCXTVGJNN-HOTGVXAUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(NC1CCCC(NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-QZTJIDSGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1ccc(F)cc1
InChIKey: YGIPXNYYYVPNBU-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)cc1
InChIKey: QTIGEWLADLHQGT-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.88, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2ncccn2)C1)c1cccc(Cl)c1
InChIKey: KLPMCAKLBRUQAT-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.83, ALogP 2.6, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)N[C@@H]2CCC[C@@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIKey: JUFSRROJKRHALC-UTKZUKDTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.88, ALogP 3.93, HBA 4, HBD 1, PSA 63.58, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIKey: JUFSRROJKRHALC-LAUBAEHRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.88, ALogP 3.93, HBA 4, HBD 1, PSA 63.58, QED 0.87
Compound (SMILES): O=C(NC1CCCC2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): O=C(N[C@H]1CCC[C@]2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-OXJNMPFZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): N#Cc1cccc(C(=O)NC2CCCC(NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-IAGOWNOFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-HZPDHXFCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1ccncc1
InChIKey: UOUAHARLYWMUJP-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)n1
InChIKey: UVDVHLGCTQPUHY-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.87, ALogP 3.51, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21.[Cl-]
InChIKey: AGBKPHKEUANBSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.34, ALogP 2.21, HBA 4, HBD 2, PSA 78.48, QED 0.55
Compound (SMILES): C[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Cl-]
InChIKey: MTTDFIHSJCVZRW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 25 degC by spectrophotometry
Measurement: IC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 312.35, ALogP 2.08, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1O
InChIKey: GTIRCXWYMTWWRW-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.29, ALogP 5.84, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1O
InChIKey: MIFXBNFNNPOWOG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
InChIKey: OWGDIPHHKWBGJY-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MFIWLPVODKSMKX-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@@]12CCN(CC3CC3)[C@@H](C(=O)c3ccc(O)cc31)[C@H]2C
InChIKey: SEJUQQOPVAUETF-LLSQANQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-SSJILJQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-FILMBXGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-SSJILJQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-MQTPEHNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-XUCWIKEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-LXRFXQLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-HINYHCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FJBSXKVLSXQXJV-MOFCITQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AZATXJJWSCICCL-IDFSFLATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-RNOORVPFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-ALNMUMNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-HFNBOTBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-ALNMUMNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-HFNBOTBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-VXVAYLJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-DGDULGEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-GIZYTINFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: UOKRJODYISPCKA-DPJBPYIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.62, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCCCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: NVZMDBQREWGWJI-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 481.68, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-JOGQASFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-WTJDDUERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-SLVFJAEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-QWSBQKRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-QDVRVZIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-FILMBXGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-WTOXNGCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-PQBYYLDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JJRPHYKGPHREMD-JTTXIWGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UPZKEWGLPMGEIV-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AWASFRPNDANHSX-JTTXIWGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-VTRXWXBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AGFBWCLIEGGCOZ-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJCIZLCOLGPOTH-VTRXWXBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 515.69, ALogP 5, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: UOKRJODYISPCKA-WTOXNGCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.62, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCCCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: NVZMDBQREWGWJI-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 481.68, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-DPJBPYIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CCCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: ZNNNHMQVUHNXQO-PMOQBDJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.54, ALogP 6.26, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: AFFXEPVBJJJLQC-PMOQBDJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.54, ALogP 5.95, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): O=c1[nH]cc(Cl)cc1O
InChIKey: AJGLCXBDYCEVIE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 145.54, ALogP 0.73, HBA 2, HBD 2, PSA 53.09, QED 0.57
Compound (SMILES): O=c1[nH]cc(CCc2ccccc2)cc1O
InChIKey: XUXZMSAUXVFNPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 215.25, ALogP 1.87, HBA 2, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2)cc1O
InChIKey: LQVOQKJUHJKVFE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 216.24, ALogP 1.26, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC(c1ccccc1)c1cc(O)c(=O)[nH]n1
InChIKey: XKZZYQUOKITTMO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 216.24, ALogP 1.63, HBA 3, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=c1[nH]nc(CCCc2ccccc2)cc1O
InChIKey: AYKHZIXAQMKCHB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 230.27, ALogP 1.65, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1cc(CCC2CCCCC2)[nH]nc1O
InChIKey: XOTMJYKZULIBIT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 222.29, ALogP 1.99, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccc(Cl)cc2)cc1O
InChIKey: JZILLMBFJMBFQR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 250.69, ALogP 1.91, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(Cl)cc2)cc1O
InChIKey: QONXDCNKLRKZKF-ZZXKWVIFSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 248.67, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): O=c1[nH]nc(C2CCCCC2)cc1O
InChIKey: VVTXBSWKKUAAHP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 194.23, ALogP 1.52, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CC(C)(C)CCc1cc(O)c(=O)[nH]n1
InChIKey: KBRQBXFPFHNKIU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 196.25, ALogP 1.45, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]nc1O
InChIKey: AMXKLTIAOPZORZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 218.21, ALogP 1.05, HBA 4, HBD 2, PSA 75.21, QED 0.81
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2F)cc1O
InChIKey: MRTSKJFBZYCZPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2C(F)(F)F)cc1O
InChIKey: KRZDWEDLOFEVQC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2cccc(F)c2)cc1O
InChIKey: SGRRWLUYJCYTST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: ZYHBNBNPWBZULJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1cccc(CCc2cc(O)c(=O)[nH]n2)c1
InChIKey: RPPHASUEWQGCLO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2ccc(F)cc2)cc1O
InChIKey: VXMITFXRZIEUCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O
InChIKey: QBQMUMMSYHUDFM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1ccc(CCc2cc(O)c(=O)[nH]n2)cc1
InChIKey: YDXOZGMGXDPRQB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O
InChIKey: BLEWCUQOJLGDAH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 252.22, ALogP 1.54, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIKey: JRZSGUBDBHTWCQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.23, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): COc1cc(CCc2cc(O)c(=O)[nH]n2)cc(OC)c1
InChIKey: ZDHDWGYWUPEHEN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 276.29, ALogP 1.28, HBA 5, HBD 2, PSA 84.44, QED 0.86