lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: IKOXHMZXTCWMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: cAMP GloSensor Assay: HEK293T cells co-expressing the cAMP biosensor GloSensor-22F (Promega) and hD2 receptors were seeded (10,000 cells/20 ul/well) into white, clear-bottom, tissue culture plates in HBSS, 10% FBS, 20 mM HEPES, pH 7.4. After a one- to two-hour recovery, cells were treated with 10 ul of 3x test or reference drug prepared in HBSS, 10% FBS, 20 mM HEPES, pH 7.4. After 30 minutes, cells were challenged with 10 ul of 1,200 nM (4x) isoproterenol in 8% (4x) GloSensor reagent. Luminescence per well per second was read on a Wallac TriLux microbeta plate counter. Data were normalized to the isoproterenol response (100%) and the maximal quinpirole-induced inhibition thereof (0%) and regressed using the sigmoidal dose-response function built into GraphPad Prism 4.0. Notably, HEK293T cells expressing the GloSensor-22F alone (no hD2) were assayed in parallel and displayed no inhibition of isoproterenol-stimulated cAMP.
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.36, ALogP 4.85, HBA 4, HBD 1, PSA 44.39, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: LROJLXGQKUBROL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.36, ALogP 4.14, HBA 4, HBD 2, PSA 64.36, QED 0.55
Compound (SMILES): Clc1cccc(C2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: DXXXGJIMFKZHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.42, ALogP 6.64, HBA 4, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Clc1cccc(C2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: URYZTMIOHYGTNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.39, ALogP 6.25, HBA 4, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: VBHBKXBUHHJVBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: cAMP GloSensor Assay: HEK293T cells co-expressing the cAMP biosensor GloSensor-22F (Promega) and hD2 receptors were seeded (10,000 cells/20 ul/well) into white, clear-bottom, tissue culture plates in HBSS, 10% FBS, 20 mM HEPES, pH 7.4. After a one- to two-hour recovery, cells were treated with 10 ul of 3x test or reference drug prepared in HBSS, 10% FBS, 20 mM HEPES, pH 7.4. After 30 minutes, cells were challenged with 10 ul of 1,200 nM (4x) isoproterenol in 8% (4x) GloSensor reagent. Luminescence per well per second was read on a Wallac TriLux microbeta plate counter. Data were normalized to the isoproterenol response (100%) and the maximal quinpirole-induced inhibition thereof (0%) and regressed using the sigmoidal dose-response function built into GraphPad Prism 4.0. Notably, HEK293T cells expressing the GloSensor-22F alone (no hD2) were assayed in parallel and displayed no inhibition of isoproterenol-stimulated cAMP.
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 422.38, ALogP 5.19, HBA 5, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): Clc1cccc(N2CCCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: QVTRXUDCQFWWGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: cAMP GloSensor Assay: HEK293T cells co-expressing the cAMP biosensor GloSensor-22F (Promega) and hD2 receptors were seeded (10,000 cells/20 ul/well) into white, clear-bottom, tissue culture plates in HBSS, 10% FBS, 20 mM HEPES, pH 7.4. After a one- to two-hour recovery, cells were treated with 10 ul of 3x test or reference drug prepared in HBSS, 10% FBS, 20 mM HEPES, pH 7.4. After 30 minutes, cells were challenged with 10 ul of 1,200 nM (4x) isoproterenol in 8% (4x) GloSensor reagent. Luminescence per well per second was read on a Wallac TriLux microbeta plate counter. Data were normalized to the isoproterenol response (100%) and the maximal quinpirole-induced inhibition thereof (0%) and regressed using the sigmoidal dose-response function built into GraphPad Prism 4.0. Notably, HEK293T cells expressing the GloSensor-22F alone (no hD2) were assayed in parallel and displayed no inhibition of isoproterenol-stimulated cAMP.
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.41, ALogP 5.58, HBA 5, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N
InChIKey: CENBBVPSOFGGNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.08, ALogP 2.09, HBA 4, HBD 2, PSA 94.89, QED 0.83
Compound (SMILES): Cc1cc(-c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)ccn1
InChIKey: AMPOIPUWOSOMBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.4, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
InChIKey: KXFCSDGILURUCG-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant His6-tagged PI3K p110delta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@H](O)C[C@@](O)(CC(=O)O)C(=O)O)cc1C
InChIKey: BQXXDSCELHRCEA-GBXCKJPGSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.97, ALogP 4.28, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ccc23)n1
InChIKey: LVUPFSONRUTLLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: XZIRFISMMDAPDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: OFOLNFFDYMUPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: WHJXPQMHEGTMAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(O)cc2N1
InChIKey: FAIZAAHEHFKTID-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 240.26, ALogP 2.34, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: HFPLDSTVYTXMTH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: QBIRRYYRDPYJNP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: NCGZXHMTBPRAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 268.32, ALogP 3.03, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: OKZQWDIOWQYOGL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OC3CCCC3)cc2N1
InChIKey: QQTBJUXWGVYTSE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1703 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.38, ALogP 3.95, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OC3CCCC3)cc21
InChIKey: MOIMUBVZESBJEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
InChIKey: VGFAZLJERHRJJT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.39, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc21
InChIKey: MTQBOVPCWAKWKD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 344.41, ALogP 4.24, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Br)c2N1
InChIKey: HYNLMTDSFSQFFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.16, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccccc3)c2N1
InChIKey: PXEWMLIGFXADSJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.36, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3cccnc3)c2N1
InChIKey: BWQZQKUWOGOVEF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 301.35, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccsc3)c2N1
InChIKey: WESPGWCQIAJQHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.39, ALogP 4.36, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: RABIHDHZTBYXTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 317.33, ALogP 2.46, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: WYKPSINHJUWDHK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 338.28, ALogP 3.88, HBA 6, HBD 0, PSA 112.58, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MXHHONGZVDTFNW-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.7, ALogP 3.97, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: KAQWYRBKYUAJGJ-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.65, ALogP 3.78, HBA 9, HBD 3, PSA 123.55, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: FBJJTADJCCUOEE-WAKHICSFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Receptor Binding Assay with 125I-Ghrelin: Competition experiments were performed by incubating 50 μg of LLC-PK1 membranes expressing human GHS-R1a with 15 fmol of 125I-Ghrelin and increasing concentrations of unlabeled ghrelin or with increasing concentrations of azapeptides derivatives in 0.5 mL of binding buffer. Bound radiolabelled ligand was separated from free by filtration on Whatman GF/C filters pretreated with a 1% polyethylenimine solution. Filters were washed with 2×3 mL of washing buffer (50 mM Tris-HCl, pH 7.3, 10 mM MgCl2, 2.5 mM EDTA, 0.015% Triton X-100). Filters were counted in a LKB gamma counter. Curves were analyzed using Prism software (GraphPad Software Inc).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP 0.84, HBA 8, HBD 9, PSA 262.32, QED 0.06
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKPQXPGWURDARD-IMWSGGQMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 850.04, ALogP 2.16, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ULBKJPIZMQDQBL-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FOEQHKOSOICMEF-QIELNMHASA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 601.68, ALogP 5.98, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human alpha1beta2gamma2L GABA A receptor expressed in Xenopus laevis oocytes assessed as increase in current response by two-electrode voltage clamp assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: ZDDJRBHUFZCORZ-JQCMHQHXSA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR assessed as induction of Ca2+ ion mobilization by orthogonal functional assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.79, ALogP 0.56, HBA 10, HBD 5, PSA 172.08, QED 0.31
Compound (SMILES): COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XOTIHNLKQLTTCS-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR assessed as induction of Ca2+ ion mobilization by orthogonal functional assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.84, ALogP 1.87, HBA 12, HBD 3, PSA 150.08, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at Homo sapiens (human) adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCC1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: AQFXWTYTJAHYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 461.61, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CCC1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23.Cl
InChIKey: LWZPALMHAHIKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.65, ALogP 3.8, HBA 6, HBD 1, PSA 66.81, QED 0.71
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-TWLOVUBOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-HDDXYUSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-HHUAMSDTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-IEEVTGIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: ZJIQEAXGKFPTII-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): CC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: QFVWNWUBYUMAPA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 295.39, ALogP 2.96, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
InChIKey: CPGZFWITSZFDAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 293.37, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C=C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: AHCDMEKROUDJMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using androstenedione substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 265.32, ALogP 2.24, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): COc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIKey: DUGRTHFSQYWGTH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.43, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: CMKFQVZJOWHHDV-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of menthol-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to menthol stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.44, ALogP 3.18, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-ITFWNDTMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-USDFZVHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(F)cc1
InChIKey: OPLCYWPYFIJWRN-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 640.72, ALogP 2.5, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RGYGFWCKRIHANQ-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(Cl)c1
InChIKey: VLUBSZRNSOYUGD-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1Cl
InChIKey: DHCJRZRLORZUHS-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIKey: WPWLYNPGSJQWTG-BNAYGLTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 652.75, ALogP 2.37, HBA 7, HBD 6, PSA 192.87, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: LFOULBUVHVTXRQ-FHGVHELMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 666.74, ALogP 2.09, HBA 8, HBD 6, PSA 202.1, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: PSYCNOCTJXDXOM-KEQINOFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 50010 nM (pChEMBL 4.300000190734863)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccoc1
InChIKey: AIMNNAYOYMPJBT-RDPOUHODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 50930 nM (pChEMBL 4.289999961853027)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc2ccccc12
InChIKey: SLZHOAGZSUACQP-HPSGNIKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 84680 nM (pChEMBL 4.070000171661377)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2ccccc2c1
InChIKey: FNQKCFAVVVIHTR-HPSGNIKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 84850 nM (pChEMBL 4.070000171661377)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: ROQAGVQWRNDSGI-XFTNXAEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 59290 nM (pChEMBL 4.230000019073486)
Descriptors: MW 583.69, ALogP 1.88, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: GOKRYXUMRXWEKJ-MUFAAYGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 56010 nM (pChEMBL 4.25)
Descriptors: MW 622.73, ALogP 2.36, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)C(=C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)c1ccccc1
InChIKey: ZKOITTBBWXMGMR-VZNYXHRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from Myc-tagged delta opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 595.7, ALogP 2.57, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC(C)[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-ILGMOKPNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-XVPJOVGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: CYYSZAZPIWBLCE-JPGHVHQMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 420.55, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1
InChIKey: XKPYPFGENRUJRY-KNMWRUGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 454.57, ALogP 4.88, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4C5CC6CC(C5)CC4C6)cn1c23
InChIKey: AUEMKSKNGASOAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 392.5, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC(C)CCC(C)C)cn1c23
InChIKey: PSXQVRBHHWMMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.47, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4ccncc4)cn1c23
InChIKey: HDFXOLVNCFTDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 335.36, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4nccs4)cn1c23
InChIKey: LFFCTZXNHKBFFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)N(C(C)C)C(C)C)cn1c23
InChIKey: NWQXSGCFNCWPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 342.44, ALogP 3.6, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: MKWYNMOMAKOQKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VUTCGKUHSNNPKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 406.53, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(C)(CC(C)(C6)C4)C5)cn1c23
InChIKey: BKTJKWJUVAXLAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.58, ALogP 5.21, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: LQAQVYYPBXCHMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.48, ALogP 4.11, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: WSDCRTUTUJAMKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 420.55, ALogP 4.74, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YFSXRZIBARSKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: MABUNEOPQJBFKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 366.46, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YDACQIWLKDKRBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 404.51, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): CC(C)C1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC1(C)COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: RZXMCAVYNNVGHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.5, ALogP 3.83, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2c(F)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: JOEJNYHJRTUVDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 410.49, ALogP 4.18, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCC1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ULQNPKKFMCJZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.48, ALogP 4.32, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): CCC1COc2c(OC)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: GZYUOGNPBFAMCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 422.53, ALogP 4.05, HBA 5, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: UFJKRSIGVPRPKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 388.47, ALogP 4.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: SPCANSRMNWNAPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 402.49, ALogP 4.44, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: BZGHRPJJDHHINJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 440.54, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.64