lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@H](NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)CC1
InChIKey: IHLLUUVHYRQMCS-YHBXUWTPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.1, ALogP 3.65, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: ROHAVZMZAUESFZ-SXSPYAJSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.07, ALogP 3.12, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4)CC3)c21
InChIKey: XLELDVURKKAFNR-QEMXTEJRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.02, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4COCCN4)CC3)c21
InChIKey: PTVFSXRIKOGGFI-LKRGOLFISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.99, ALogP 2.09, HBA 7, HBD 2, PSA 90.82, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIKey: HRAHACAUFMCZSB-KBRIMQKVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.48, ALogP 2.43, HBA 6, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1
InChIKey: ACYVWONXYYNPDK-WRWLIDTKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476, ALogP 3.24, HBA 6, HBD 2, PSA 81.59, QED 0.67
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)CC3)c21
InChIKey: FKWGZLUCQAOQDJ-KBRIMQKVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.93, ALogP 2.06, HBA 6, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DJKIPNZIOLJURK-MAODMQOUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.02, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCF)c4ccc(Cl)cc4)CC3)c21
InChIKey: FBKMTIFHOJFMDP-ATZDWAIDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.97, ALogP 2.66, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(F)(F)F)c4ccc(Cl)cc4)CC3)c21
InChIKey: RERSEUJKWZVXCS-ZTFGCOKTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497.95, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): COCCNC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: FSRSVUZZWCRRDS-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.01, ALogP 2.34, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21
InChIKey: FYEWVYNHLZNOSJ-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.03, ALogP 2.46, HBA 7, HBD 3, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4)CC3)c21
InChIKey: NEEIYKGPXDSGBL-LKRGOLFISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.99, ALogP 2.86, HBA 6, HBD 2, PSA 81.59, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-AHRSYUTCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-AHRSYUTCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3(F)F)CC1)c1ccc(Cl)cc1
InChIKey: GYYWFOFPSXMXBV-VQIMIIECSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 477.99, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YIOYTLIENRRHFN-YLJYHZDGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.01, ALogP 3.61, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)(C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: HJJMYXRGMOJLSQ-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.03, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): C=C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c21
InChIKey: XDQKFRGGLYEIJJ-WIYYLYMNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.02, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1)c1ccc(Cl)cc1
InChIKey: WWGYSLWSIAEYKJ-AZUAARDMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CO)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YHHPZWJUTYTTMC-AZUAARDMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.01, ALogP 2.58, HBA 6, HBD 2, PSA 81.59, QED 0.66
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: TWSALRJGPBVBQU-PKQQPRCHSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3766.17
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(Cc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JOLQWVUABOYHJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 593.65, ALogP 4.35, HBA 6, HBD 2, PSA 94.64, QED 0.36
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCOCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RIQJPKNJKQYDOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.51, ALogP 2.87, HBA 6, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1C[C@@H](C)O[C@@H](C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ISPJCQNIHDMHFL-YIONKMFJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.56, ALogP 3.64, HBA 6, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2cc(F)cc(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DKCNQAVAFXNUSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 628.64, ALogP 5.77, HBA 5, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SABXAYNLEVUPEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 624.63, ALogP 5.27, HBA 6, HBD 2, PSA 108.47, QED 0.25
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GTZMAKRJIKZWAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.52, ALogP 3.97, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FIFWXDNHGUQHRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 570.53, ALogP 4.81, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): COC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: PVSORTJSXQOMLT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 532.56, ALogP 3.65, HBA 6, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): CCOC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RJDFKPKPDCHQJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.59, ALogP 4.04, HBA 6, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): COCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RLNIRWXHOYZUHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 546.59, ALogP 3.89, HBA 6, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): CCCCOC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZYYDQFHTSSUHSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 574.64, ALogP 4.82, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): CC(=O)OC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XSLRYDNINZCGSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.57, ALogP 3.56, HBA 7, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(OC(=O)C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ICRFIWXAVUGFPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.65, ALogP 4.59, HBA 7, HBD 2, PSA 117.7, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(CN(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DTJDNERLLFSNHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 559.63, ALogP 3.81, HBA 6, HBD 2, PSA 94.64, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Nc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BUVANZDKPMKOJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 593.65, ALogP 5.11, HBA 6, HBD 3, PSA 103.43, QED 0.3
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC2(CC1)CC(C(C)(C)C)=NO2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CRVRTJHAALUFBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 613.68, ALogP 5.19, HBA 7, HBD 2, PSA 112.99, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC2(CC1)CC(c1ccccc1)=NO2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UANGGHZFFAEILO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 633.67, ALogP 5.19, HBA 7, HBD 2, PSA 112.99, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HVBMHEAQIUVANN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.56, ALogP 4.41, HBA 5, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KGYKTLWJQXWFRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 530.59, ALogP 4.8, HBA 5, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OZFZESZUSYGADK-MAUKXSAKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 603.64, ALogP 4.13, HBA 7, HBD 3, PSA 129.73, QED 0.39
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OZFZESZUSYGADK-YJBOKZPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 603.64, ALogP 4.13, HBA 7, HBD 3, PSA 129.73, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1Cc2ccccc2C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NUNNGWMPVHUYSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.55, ALogP 4.55, HBA 5, HBD 2, PSA 91.4, QED 0.43
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KUJQUHGRGKKEPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 502.53, ALogP 4.02, HBA 5, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KUJQUHGRGKKEPO-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.53, ALogP 4.02, HBA 5, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AFILAHNKNNQJNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.52, ALogP 3.8, HBA 5, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of heat-induced activity after 5 mins by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: HLHTZPFTYGCXCT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.59, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZQDWMWXWVXDPCQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.59, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC1CC(C)CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIKey: KVUJVLPXRBZVJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 530.59, ALogP 4.51, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMDOCVFQUCJPCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 578.63, ALogP 5.41, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMDOCVFQUCJPCA-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.63, ALogP 5.41, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMDOCVFQUCJPCA-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 578.63, ALogP 5.41, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=C(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OTSNSLYMBVCSBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 576.62, ALogP 5.32, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ILOHDSABCQRISZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 596.62, ALogP 5.55, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=C(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IYQFCGUDRHCJNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 594.61, ALogP 5.46, HBA 5, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NRFHGZHDBILTJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.66, ALogP 5.49, HBA 5, HBD 2, PSA 91.4, QED 0.32
Compound (SMILES): Cc1ccc(CC2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: DVAUCZYGVGVZMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 606.69, ALogP 5.8, HBA 5, HBD 2, PSA 91.4, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PWTBSBNKRNVJES-FTPOTTDRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 295.34, ALogP 2.99, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PKEIVOAMZWLLFT-NSPIFIKESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 323.39, ALogP 3.77, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: CNVNSWIHYSHBPE-XHIXCECLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 3.38, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: SLIXVIAYMLDAOW-NSPIFIKESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 323.39, ALogP 3.77, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIKey: OPALZHQMUWJZMW-YCRPNKLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.97, ALogP 3.6, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CCOc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIKey: DEFLCPSFZIHYEF-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.58, ALogP 3.35, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIKey: UICGCQDWRACUBV-MHECFPHRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.6, ALogP 3.74, HBA 5, HBD 1, PSA 73.32, QED 0.71
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1
InChIKey: FHKOQJIBPGTNPG-UQBPGWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.61, ALogP 4.22, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1cccc(-c3ccccc3Cl)c1)CNS(=O)(=O)N2c1cccc(F)c1
InChIKey: ZNJPYGAZHWKTMZ-AFMDSPMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.04, ALogP 5.22, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: CVPXZTQJPHYLAQ-YADARESESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 461.6, ALogP 4.03, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: LKFLONPUNYWUSP-HFZDXXHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.66, ALogP 4.81, HBA 4, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: JBBICBSNEXRPNM-RBISFHTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 524.66, ALogP 5, HBA 5, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: WMNYPMGMKRSEED-RBISFHTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.66, ALogP 5, HBA 5, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: CPNYKYVZIZDRFM-KDYSTLNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 525.65, ALogP 4.4, HBA 6, HBD 0, PSA 78.87, QED 0.47
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: HZDBHXACFJDRIT-RXFWQSSRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 530.69, ALogP 5.06, HBA 6, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: XZOORKHGEHGJDG-RXFWQSSRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.62, ALogP 4.6, HBA 6, HBD 0, PSA 79.12, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1
InChIKey: LLNXXQVRQUGWJV-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.58, ALogP 3.2, HBA 4, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIKey: DIZVQZJZOKIMBX-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.56, ALogP 3.73, HBA 3, HBD 1, PSA 59.65, QED 0.67
Compound (SMILES): CCc1n[nH]c2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12
InChIKey: FUWIMDVZJVRXTN-BXKMTCNYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.6, ALogP 3.68, HBA 4, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIKey: MYMDKNMEPUYDBL-HRAATJIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.52, ALogP 2.95, HBA 4, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): CCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: OXUOUFYCNLPKRL-HTAPYJJXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.55, ALogP 3.3, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: CYNJHNQWUQFBEA-FDDCHVKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.58, ALogP 3.69, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: GXSVXHVEJOLLKJ-YADARESESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.6, ALogP 3.94, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)cc2)C1
InChIKey: HJOWYZGUAOZDDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 2.17, HBA 8, HBD 1, PSA 109.06, QED 0.67
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2ccccc2)C1
InChIKey: DXZBQYCXLSGSRO-LDCVWXEPSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin) using [3H]-cGMP as substrate after 30 mins by microbeta counting method
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.49, ALogP 3.79, HBA 5, HBD 1, PSA 66.81, QED 0.75
Compound (SMILES): O=C(O)[C@@H](C[C@@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-IUYQGCFVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)[C@H](C[C@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-DMTCNVIQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)C(F)CC(CP(=O)(O)O)C(=O)O
InChIKey: SJIJEWUUIKDXIM-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)[C@H](C[C@@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-QWWZWVQMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)[C@@H](C[C@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-IMJSIDKUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): c1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: QGPJNUIJAGMDMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: GKNSLBAHDKWDHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9