lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VWCDZGNJJXNGRD-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 534.45, ALogP 6.8, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(CN(C)C)cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: WPOPNAFHGAUWDW-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.46, ALogP 7.41, HBA 6, HBD 1, PSA 70.41, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(C(=O)NCCN2CCCC2)c1
InChIKey: SVBDTKQOSQKNGU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.87, ALogP 3.95, HBA 3, HBD 3, PSA 73.47, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(C(=O)NCCN2CCOCC2)c1
InChIKey: CEJQPDPUDXDOPD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.87, ALogP 3.19, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(C(=O)NCCN2CCOCC2)c1
InChIKey: DFPKZCJZBNAADL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.42, ALogP 3.55, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(C(=O)N2CCOCC2)c1
InChIKey: RZFKRYDGDAPOCP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.36, ALogP 3.96, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LQSJHMFDEMTQTE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.44, ALogP 2.59, HBA 3, HBD 4, PSA 107.53, QED 0.64
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2Cl)C1
InChIKey: NVVGNBANFLMJLO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.9, ALogP 3.4, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(Cl)c2)C1
InChIKey: XHYPWFBQSCBDIX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.9, ALogP 3.4, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(Cl)cc2)C1
InChIKey: CNZLJDVJERGGTM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.9, ALogP 3.4, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2OC)C1
InChIKey: IXGJWFCZRGBCKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.48, ALogP 2.75, HBA 6, HBD 2, PSA 62.29, QED 0.78
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(OC)c2)C1
InChIKey: RGPXWBIXPPHDGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.48, ALogP 2.75, HBA 6, HBD 2, PSA 62.29, QED 0.78
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3CCCC3)ccc1C2=O
InChIKey: NZMLWAPHUUXPMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.43, ALogP 3.53, HBA 5, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): CC(C)N(CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O)C(C)C
InChIKey: XPWXTSNMGCRLTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.52, ALogP 4.57, HBA 6, HBD 1, PSA 81.34, QED 0.46
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3CCCC3)ccc1C2=O
InChIKey: DOUZYYPAGNYRDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 404.45, ALogP 3.55, HBA 6, HBD 1, PSA 81.34, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1
InChIKey: DSJIJDFJKQAXLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 408.46, ALogP 2.21, HBA 6, HBD 2, PSA 90.81, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1
InChIKey: RZHBTLSHMLRZGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.49, ALogP 2.6, HBA 6, HBD 2, PSA 90.81, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1
InChIKey: AYFPLBIYHZLNPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 436.51, ALogP 2.99, HBA 6, HBD 2, PSA 90.81, QED 0.55
Compound (SMILES): O=C1CCc2ccc(CC3CCN(C[C@@H]4COc5c(ccc6c5CC(=O)N6)O4)CC3)cc2N1
InChIKey: VJQGVOVLQSAUIL-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.54, ALogP 3.16, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Nc1nc(-c2cccs2)c2c(n1)-c1ccccc1C2=O
InChIKey: DGMVPMHRQUKVSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): Nc1nc(-c2nccs2)c2c(n1)-c1ccccc1C2=O
InChIKey: CDCCTZJZHTUCLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.76, QED 0.58
Compound (SMILES): Nc1nc(-c2ccncc2)c2c(n1)-c1ccccc1C2=O
InChIKey: QRBNCOAMNHUQFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 274.28, ALogP 2.33, HBA 5, HBD 1, PSA 81.76, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)c2c(n1)-c1ccccc1C2=O
InChIKey: OFUMHZAEMLRAEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 307.74, ALogP 3.59, HBA 4, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)c1
InChIKey: OSLAUUGEAJFDHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 303.32, ALogP 2.95, HBA 5, HBD 1, PSA 78.1, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CCN2)c1
InChIKey: ZJLWDMHHAMNWRK-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 620.74, ALogP 4.35, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2)c1
InChIKey: KDRUCCZCGHVXGH-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 656.8, ALogP 3.9, HBA 6, HBD 3, PSA 119.05, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3C)CCN2)c1
InChIKey: ZDGZBDSYGPHAJS-PZWMIYICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 670.82, ALogP 4.21, HBA 6, HBD 3, PSA 119.05, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: PHORKLGJZXCIDK-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 670.82, ALogP 4.21, HBA 6, HBD 3, PSA 119.05, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)CCN2)c1
InChIKey: JYPSWKIBLIGHIH-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 670.82, ALogP 4.21, HBA 6, HBD 3, PSA 119.05, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3Cl)CCN2)c1
InChIKey: WAVXFWGNPISWSU-WTGSTYHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 691.24, ALogP 4.55, HBA 6, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)CCN2)c1
InChIKey: KTTSFFUKOFPITO-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 691.24, ALogP 4.55, HBA 6, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2)c1
InChIKey: UGPIQABPMNKODT-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 691.24, ALogP 4.55, HBA 6, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(OC)c3)CCN2)c1
InChIKey: USGZVKLJVKRSOK-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 686.82, ALogP 3.91, HBA 7, HBD 3, PSA 128.28, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)CCN2)c1
InChIKey: AOGZWUVVSQQOOT-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 686.82, ALogP 3.91, HBA 7, HBD 3, PSA 128.28, QED 0.23
Compound (SMILES): CC1(C)Oc2ccc3c(c2CC1O)O[C@H]1c2ccc(O)cc2OC[C@@H]31
InChIKey: ZCLUCQDBFSBCJB-OZIHFDBSSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 340.38, ALogP 3.08, HBA 5, HBD 2, PSA 68.15, QED 0.77
Compound (SMILES): Nc1n[nH]c2nc(N3CCC(F)CC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: UMVHTJBYCVSGRZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 380.47, ALogP 3.04, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): Nc1n[nH]c2nc(N3CCOCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: FSFMFLKTKIVZGE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 3557 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 1.94, HBA 6, HBD 2, PSA 83.3, QED 0.74
Compound (SMILES): Nc1n[nH]c2nc(N3CCNCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DBTYVHTVNGKJBW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 1.51, HBA 6, HBD 3, PSA 86.1, QED 0.65
Compound (SMILES): CN1CCN(c2nc3[nH]nc(N)c3c3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: PZCBNEUZLXSSJZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.5, ALogP 1.85, HBA 6, HBD 2, PSA 77.31, QED 0.73
Compound (SMILES): CN(C)c1nc2[nH]nc(N)c2c2c1CN(Cc1ccccc1)CC2
InChIKey: UKKOSSBKCMUUMV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 8954 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.42, ALogP 2.16, HBA 5, HBD 2, PSA 74.07, QED 0.77
Compound (SMILES): COc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: XNHMRQTVHXPYQE-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.42, ALogP 4.24, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QZKRGSZFPSVKGV-IVNQQCGBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.53, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NCCc1cc2cc(O)ccc2[nH]1
InChIKey: LYSKZSZXKTWRSM-HEFCMCLBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.5, ALogP 4.18, HBA 2, HBD 4, PSA 77.15, QED 0.65
Compound (SMILES): COc1cc(CNC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O
InChIKey: CJWPIYNBDPZTMW-VNQPRFMTSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.46, ALogP 3.66, HBA 3, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): CC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: ISMQLWMZRUKHEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 469.53, ALogP 7.11, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: VJEBBKVWKHODQJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.47, ALogP 6.38, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JVIDKHNOLQEIJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.5, ALogP 6.69, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: APHRFSGOWKZUGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.5, ALogP 6.61, HBA 3, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): O=C(CNc1ccccc1C(F)(F)F)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: YOBOIEILBMDGIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 431.46, ALogP 3.73, HBA 4, HBD 2, PSA 64.26, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)C1c1cccc([N+](=O)[O-])c1
InChIKey: KZTUCFYJHTUTCB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 525.77, ALogP 5.71, HBA 7, HBD 1, PSA 107.77, QED 0.29
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(F)c(F)c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: UFHXNXAALIBDJD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.42, ALogP 4.02, HBA 7, HBD 1, PSA 107.77, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccc(F)c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JFLATWYOHSKCDI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.43, ALogP 3.89, HBA 7, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: OCGGXPVGFLYDKY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.43, ALogP 3.56, HBA 11, HBD 1, PSA 194.05, QED 0.31
Compound (SMILES): C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(O)c(O)c21
InChIKey: ZIYAGIMFLYOZDS-GFCCVEGCSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.44, ALogP 4.68, HBA 7, HBD 4, PSA 120.36, QED 0.25
Compound (SMILES): NC1=C(Cl)C(=O)c2ncccc2C1=O
InChIKey: KWGIFJNXSKZGKI-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.6, ALogP 0.87, HBA 4, HBD 1, PSA 73.05, QED 0.69
Compound (SMILES): CC(C)Nc1nc2[nH]nc(N)c2c2c1CN(Cc1ccccc1)CC2
InChIKey: HRFFYPNVGHVTPQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 7652 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.44, ALogP 2.92, HBA 5, HBD 3, PSA 82.86, QED 0.68
Compound (SMILES): Nc1n[nH]c2nc(NC3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: ANCYCLDLQNJWMK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.84, HBA 5, HBD 3, PSA 82.86, QED 0.64
Compound (SMILES): Nc1n[nH]c2nc(Nc3ccccc3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: QTEUXOQHRNHJMW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 3.84, HBA 5, HBD 3, PSA 82.86, QED 0.51
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccn1)C3
InChIKey: CRLXKMQYJHQNGC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.47, ALogP 2.48, HBA 6, HBD 2, PSA 86.96, QED 0.74
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cccc1F
InChIKey: FMRNKJBMXLVUBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.32, ALogP 5.19, HBA 2, HBD 0, PSA 21.48, QED 0.45
Compound (SMILES): N#Cc1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1
InChIKey: ADVMYQPPDMNMIL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.33, ALogP 5.06, HBA 3, HBD 0, PSA 45.27, QED 0.45
Compound (SMILES): NC(=O)c1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1
InChIKey: QABNWWXOZYBHJD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.34, ALogP 4.29, HBA 3, HBD 1, PSA 64.57, QED 0.51
Compound (SMILES): COC(=O)c1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1
InChIKey: IODPFQZLNNEUDN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.35, ALogP 4.98, HBA 4, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c([N+](=O)[O-])c1
InChIKey: BREQNUBZQXSUPD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor dicoumarol by Hoechst 33258 staining based assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 394.38, ALogP 3.37, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccccc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: WKMFJKLQUIOKSZ-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 343.47, ALogP 1.88, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: MKHOYUJKXDXRQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.5, ALogP 6.31, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(F)c(S(C)(=O)=O)c2)c1
InChIKey: BKINFWHEJAZZTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.46, ALogP 6.44, HBA 3, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)c(F)cc2F)c1
InChIKey: GKRQECRQGLCHTJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.45, ALogP 6.58, HBA 3, HBD 0, PSA 47.03, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F
InChIKey: QIFYDQQBXMOQLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.44, ALogP 6.13, HBA 3, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZOZDTKDXZGWUSA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.46, ALogP 4.04, HBA 9, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2C=CCCC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JCTRWHCGIWSFAF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.44, ALogP 3.65, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC=O)C1c1cccc([N+](=O)[O-])c1
InChIKey: HHZUSBBVRBYJOG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 374.35, ALogP 2.09, HBA 8, HBD 1, PSA 124.84, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIIANYIDJXJZMR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.44, ALogP 3.75, HBA 7, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): N=C1c2c(C(N)=O)nc(-c3ccccc3O)n2CN1c1ccc(O)cc1
InChIKey: ZCSCJDHELUFNBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NSCA-induced cAMP accumulation pre-incubated for 15 mins by enzyme immunoassay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.35, ALogP 1.86, HBA 6, HBD 4, PSA 128.46, QED 0.57
Compound (SMILES): Cc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1
InChIKey: RUSSMSXMTHFLEU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NSCA-induced decrease in cAMP level pre-incubated for 15 mins by enzyme immunoassay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 3.14, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: HTNHJMAIMHUHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.51, ALogP 3.42, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1Cl)C3
InChIKey: PNCSNZUBTJYTBH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.93, ALogP 3.74, HBA 5, HBD 2, PSA 74.07, QED 0.7
Compound (SMILES): COc1ccc(CN2CCc3c(c(N4CCCCC4)nc4[nH]nc(N)c34)C2)cc1
InChIKey: STUAUXQAFHHZTR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 3.1, HBA 6, HBD 2, PSA 83.3, QED 0.71
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1cccc(C(F)(F)F)c1)C3
InChIKey: MCTOAQPVGVJEQA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.11, HBA 5, HBD 2, PSA 74.07, QED 0.65
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): Cc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
InChIKey: PKMRZFDBYNHTBY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.38, ALogP 5.55, HBA 5, HBD 0, PSA 60.4, QED 0.34
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cc(-c2nnco2)cc1F
InChIKey: SUUWTKVQWYDNTC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.35, ALogP 5.24, HBA 5, HBD 0, PSA 60.4, QED 0.36
Compound (SMILES): Nc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
InChIKey: XLTQYMDAHYVXFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.37, ALogP 4.82, HBA 6, HBD 1, PSA 86.42, QED 0.4
Compound (SMILES): Cc1noc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)n1
InChIKey: QDLWEQNBXZYLBE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.38, ALogP 5.55, HBA 5, HBD 0, PSA 60.4, QED 0.34
Compound (SMILES): C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KZMKLVLLHNILJL-REZIECOHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 629.76, ALogP 2.31, HBA 6, HBD 5, PSA 160.7, QED 0.2
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PIMIPFAKNGYRFN-GGDWOXKFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 599.69, ALogP 2.22, HBA 5, HBD 5, PSA 160.7, QED 0.24
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: OHPVTQHZRUJEEL-LAJGZZDBSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 catalytic domain expressed in Escherichia coli after 15 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 616.72, ALogP 1.87, HBA 6, HBD 6, PSA 172.73, QED 0.12
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: DAMGSDKDFKQTGM-GCXHJFECSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 catalytic domain expressed in Escherichia coli BL21 after 15 mins by fluorescence assay
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 655.76, ALogP 2.35, HBA 6, HBD 7, PSA 188.52, QED 0.08
Compound (SMILES): Cc1cc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)ccc1Cl
InChIKey: ZMQPHPIWFPHKFO-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 391.94, ALogP 2.84, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIKey: UWFHFVAFWATDDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.43, ALogP 6.27, HBA 3, HBD 0, PSA 47.03, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIKey: VHQGCYKOTXYZFM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.39, ALogP 2.22, HBA 8, HBD 2, PSA 136.87, QED 0.27
Compound (SMILES): C=C(C)C(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: MBEWFXOLDLVLJD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.47, ALogP 3.06, HBA 9, HBD 1, PSA 134.07, QED 0.15
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: KDHIMAMSNLLFIM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.47, ALogP 4.13, HBA 7, HBD 1, PSA 107.77, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)[N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1
InChIKey: IRUIQJYIZGHJFQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.39, ALogP 2.21, HBA 9, HBD 1, PSA 150.91, QED 0.4
Compound (SMILES): C=CCOc1cccc(-c2nc(O)c3c4ccccc4c(=O)n(CC)n23)c1
InChIKey: FTGVBWSFHSXAON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NSCA-induced decrease in cAMP level pre-incubated for 15 mins by enzyme immunoassay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.4, ALogP 3.61, HBA 6, HBD 1, PSA 68.76, QED 0.55
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)ccc1Sc1ccccc1
InChIKey: FNYVAHRKYCCQJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: RVAUZMFMCLNUET-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 382.44, ALogP 3.06, HBA 4, HBD 2, PSA 98.49, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: UWXYGZQIRPAISJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 412.54, ALogP 3.56, HBA 4, HBD 2, PSA 89.26, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccc2CO)c(C(=O)NCc2ccccn2)c1
InChIKey: INKDVZGBNWJINE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.52, ALogP 2.3, HBA 6, HBD 3, PSA 122.38, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccn2)c(C(=O)NCc2ccccn2)c1
InChIKey: FQUCBGMMKAOFQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.49, ALogP 2.21, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccc2c(c1)OCO2)C3
InChIKey: VUTOTCDDXSINPN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.49, ALogP 2.82, HBA 7, HBD 2, PSA 92.53, QED 0.69
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(CC1CCCCC1)C3
InChIKey: SAPJYVVNTAHOCF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.53, ALogP 3.47, HBA 5, HBD 2, PSA 74.07, QED 0.87
Compound (SMILES): CC(C)CN1CCc2c(c(N3CCCCC3)nc3[nH]nc(N)c23)C1
InChIKey: WHAFCYAFXQMIBN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 2.54, HBA 5, HBD 2, PSA 74.07, QED 0.91
Compound (SMILES): CC(C)(C)CN1CCc2c(c(N3CCCCC3)nc3[nH]nc(N)c23)C1
InChIKey: ZYPFDZVGEMPHMZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 342.49, ALogP 2.93, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(CCc1ccccc1)C3
InChIKey: SQJZPVCNOWLFPM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 7906 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.51, ALogP 3.13, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1cc(-c2nnco2)ccc1F
InChIKey: AUNLMMZYXXUJGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.36, ALogP 5.1, HBA 5, HBD 0, PSA 60.4, QED 0.41
Compound (SMILES): Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c2)o1
InChIKey: ZYKJSUCBSIXJDQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.39, ALogP 5.41, HBA 5, HBD 0, PSA 60.4, QED 0.38
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: GRUIIAQNNWQJPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in human JAR cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CSc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: RUKZFVVTMGHHAM-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 389.57, ALogP 2.6, HBA 5, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: JPKNTAXYGAGENO-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 411.47, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: OQKSKCQEXCCVNW-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88