lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
InChIKey: HQVSMMXKDYANJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by fluorometric assay using Fluor de Lys substrate
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 465.34, ALogP 5.13, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIKey: LRCDTAPSEBUEOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.84, ALogP 6.33, HBA 5, HBD 3, PSA 102.16, QED 0.31
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1
InChIKey: HTNWEOHOYGRLPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 474.74, ALogP 6.62, HBA 5, HBD 3, PSA 102.16, QED 0.3
Compound (SMILES): NC(=S)NNC(=O)c1ccncc1
InChIKey: VXVGIABASNIWKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 196.24, ALogP -0.44, HBA 3, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccncc1
InChIKey: XFSPROBIMFEXRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 286.36, ALogP 1.39, HBA 3, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): NC(=S)NNC(=O)c1ccccc1O
InChIKey: PYBNVGODXBNGMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.25, ALogP -0.13, HBA 3, HBD 4, PSA 87.38, QED 0.38
Compound (SMILES): CCNC(=S)NNC(=O)c1ccccc1O
InChIKey: FFUAMWJMASXKII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.3, ALogP 0.52, HBA 3, HBD 4, PSA 73.39, QED 0.45
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1ccccc1O
InChIKey: AZCYPCFHNBZJNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 287.34, ALogP 2.02, HBA 3, HBD 4, PSA 73.39, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2ccccc2O)cc1
InChIKey: WZHVKTQLJNVVMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 2.33, HBA 3, HBD 4, PSA 73.39, QED 0.51
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccccc1O
InChIKey: WJGOKNAUGYSLHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 1.7, HBA 3, HBD 4, PSA 73.39, QED 0.51
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccccc1O
InChIKey: RKUJPWNBHAMFMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 0.69, HBA 3, HBD 4, PSA 73.39, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O
InChIKey: QTRXIFVSTWXRJJ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of mouse porcupine expressed in human HT1080 cells assessed as reduction in beta catenin reporter activity using firefly luciferase substrate STF reporter assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 391.39, ALogP 0.53, HBA 9, HBD 1, PSA 116.7, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQYRDNFYQHYIPA-SCLBCKFNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.35, ALogP 2.76, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WIGAWQAOMBSMTI-VGOFRKELSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.48, ALogP 3.28, HBA 6, HBD 3, PSA 132.88, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WIGAWQAOMBSMTI-HTAPYJJXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 570.48, ALogP 3.28, HBA 6, HBD 3, PSA 132.88, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)NC1=O
InChIKey: YCVIVKQQWUQCJZ-XQXVBSQHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2160.34
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)Nc2cccc3ccccc23)c1
InChIKey: KPTMSQHTGZMEFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: EC50 = 3000.42 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.39, ALogP 3.32, HBA 4, HBD 3, PSA 88.69, QED 0.62
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: HUROJPARIBKVDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 437.86, ALogP 5.24, HBA 5, HBD 3, PSA 102.16, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: JCMIPNLNEAFFHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.87, ALogP 4.96, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIKey: LPTUQUIXMYJCLI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.9, ALogP 6.98, HBA 5, HBD 3, PSA 88.17, QED 0.27
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1
InChIKey: MUGLOCWLMWYPOS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.79, ALogP 7.27, HBA 5, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: RTBZZZASZOKFFS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.92, ALogP 5.89, HBA 5, HBD 3, PSA 88.17, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: STQXJADJAGHYFB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 448.91, ALogP 5.14, HBA 6, HBD 3, PSA 101.06, QED 0.36
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: FSOJETPJLCRYOH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 600.98, ALogP 7.26, HBA 9, HBD 2, PSA 111.67, QED 0.08
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: ZZPJUIRSEQUVBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.87, ALogP 7.55, HBA 9, HBD 2, PSA 111.67, QED 0.08
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: XUJGWUNUPCSKNE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565, ALogP 6.17, HBA 9, HBD 2, PSA 111.67, QED 0.1
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: YRNJBFWSGJXXBX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 548, ALogP 5.42, HBA 10, HBD 2, PSA 124.56, QED 0.11
Compound (SMILES): N#CC(C#N)=CNc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1
InChIKey: JGCYWQUYTPYNRI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.77, ALogP 7.47, HBA 7, HBD 2, PSA 106.65, QED 0.26
Compound (SMILES): N#CC(C#N)=CNc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: XAKLZFYPIQVZMO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 470.9, ALogP 6.09, HBA 7, HBD 2, PSA 106.65, QED 0.31
Compound (SMILES): N#CC(C#N)=CNc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: TZBMPCSTFWCCIU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.89, ALogP 5.34, HBA 8, HBD 2, PSA 119.54, QED 0.36
Compound (SMILES): NC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIKey: XEWDTZOOQNFSOM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 450.86, ALogP 4.91, HBA 5, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIKey: HVRYIRJKLABXOI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 478.92, ALogP 5.56, HBA 5, HBD 4, PSA 108.04, QED 0.29
Compound (SMILES): CCOC(=O)C(=CNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)C(=O)OCC
InChIKey: DEXIJEFBJFUCPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.03, ALogP 5.55, HBA 9, HBD 4, PSA 160.64, QED 0.08
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: RVWOJJBVBVIEID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 271.32, ALogP 2.22, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CCC(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: XNGHHIXTKBGWJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 285.35, ALogP 2.61, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: MFNVTAZNELNQEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.37, ALogP 2.85, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: FHQYMWVZSUSGOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(C1CC1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: LAIRLBIWFMAKAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.36, ALogP 2.61, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: YNBNWPHFPQRKNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(C1CCCC1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: NRYRAIXAMMUJTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.41, ALogP 3.39, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: UOLNZJKLKAYSAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.42, ALogP 3.44, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: UPHRVLGBWYCCHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.39, ALogP 3.51, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: XOQJPJSVYVFMJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(c1cccc(F)c1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: SXHQNAYNRIKCLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: ONGQCRPEKGKVED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: HNDHDSBIEUXKJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.84, ALogP 4.17, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): O=C(c1ccno1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: IWBFTOGNHZBBLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 324.34, ALogP 2.5, HBA 6, HBD 0, PSA 73.39, QED 0.74
Compound (SMILES): O=C(c1nccs1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: XNYPQCWCRODOET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 340.41, ALogP 2.97, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3F)cc21
InChIKey: KOWPZRJACNXZAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(COc3cccc(F)c3)cc21
InChIKey: OLKQZPTXYHYAGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(COc3cc(F)cc(F)c3)cc21
InChIKey: ZPPXXCBBQVGQER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.3, ALogP 2.5, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CC(=O)N1CCCn2nc(CSc3ccccc3)cc21
InChIKey: BZZMZRJVPNJUED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.39, ALogP 2.93, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CC(=O)N1CCCn2nc(CN(C)c3ccccc3)cc21
InChIKey: JXUGGUZOSJMFPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.36, ALogP 2.28, HBA 4, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(CN3CCOc4ccccc43)cc21
InChIKey: CNVYGMQSVFPNIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.37, ALogP 2.04, HBA 5, HBD 0, PSA 50.6, QED 0.85
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: OFEXDHUBLMOHCY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.45, ALogP 4.91, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): COc1ccc(C(C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): COc1ccccc1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: PHQZHIDSSMQLSG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1cccc(C(C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)c1
InChIKey: XICVVFDXUOCBKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1cccnc1
InChIKey: UEIIOMUQEUVWNY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.44, ALogP 4.31, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-LBPRGKRZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): Cc1n[nH]c(C)c1[C@@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-GFCCVEGCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: KSZRPNZKQXWNEQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.45, ALogP 4.36, HBA 6, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: OFEXDHUBLMOHCY-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.45, ALogP 4.91, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)n[nH]c2n1)c1ccccc1
InChIKey: KFHGSCZEZXGFSX-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.43, ALogP 4.9, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): C[C@H](NC(=O)CNc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: XCGOFXSJHBHNTE-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 453.47, ALogP 4.94, HBA 5, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: VZJOTTKLMKQRID-ZDUSSCGKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.5, ALogP 4.26, HBA 7, HBD 1, PSA 86.86, QED 0.44
Compound (SMILES): Cc1ccc2c(n1)CC[C@@H]2NC(=O)COc1cc(C)c2c(C3CC3)nn(C)c2n1
InChIKey: FVNQXXWGMZMSAA-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.48, ALogP 3.04, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccn3)nn(C)c2n1)c1ccccc1
InChIKey: NAFUUSQAXBQFMU-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.44, ALogP 4.31, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4ncccn4)nn(C)c3n2)cc1
InChIKey: XEHRVSMGEOQPQE-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.49, ALogP 3.3, HBA 7, HBD 1, PSA 94.82, QED 0.52
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cnccn4)nn(C)c3n2)cc1
InChIKey: OHTWQRAVWUWAEJ-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.49, ALogP 3.3, HBA 7, HBD 1, PSA 94.82, QED 0.52
Compound (SMILES): Cc1nn(C)c(C)c1C(C)NC(=O)COc1cc(C(F)F)c2c(C3CC3)nn(C)c2n1
InChIKey: HMRNTTNSOLTLME-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.48, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.62
Compound (SMILES): Cc1cc2c(cn1)[C@@H](NC(=O)COc1cc(C)c3c(C4CC4)nn(C)c3n1)CC2
InChIKey: WSMBSTCBCDWSLS-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.48, ALogP 3.04, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1nn(C)c(C)c1C(C)NC(=O)COc1cc(C(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: CESWXAPSIOXDGJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.51, ALogP 4.18, HBA 7, HBD 1, PSA 86.86, QED 0.44
Compound (SMILES): O=C(Nc1cc2ncncc2cc1OCc1cccc(Cl)c1)Nc1cccc2ccccc12
InChIKey: CIGZUVLALLRNKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 6.66, HBA 4, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1
InChIKey: ZZUPAAPYPBQGKS-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 344.8, ALogP 2.59, HBA 5, HBD 2, PSA 89.6, QED 0.9
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1
InChIKey: TWRLXESQDISYIS-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 359.36, ALogP 1.48, HBA 7, HBD 2, PSA 111.72, QED 0.86
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1
InChIKey: VDDPPIGLCDMNCU-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 377.35, ALogP 1.77, HBA 7, HBD 2, PSA 111.72, QED 0.84
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: VDDPPIGLCDMNCU-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 377.35, ALogP 1.77, HBA 7, HBD 2, PSA 111.72, QED 0.84
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F
InChIKey: GIPPQVKFNKABNR-HZPDHXFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.77, ALogP 3.35, HBA 6, HBD 2, PSA 102.49, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F
InChIKey: GIPPQVKFNKABNR-CVEARBPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 449.77, ALogP 3.35, HBA 6, HBD 2, PSA 102.49, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: RCCXUFNTTANXEO-HZPDHXFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.78, ALogP 3.05, HBA 6, HBD 2, PSA 102.49, QED 0.73
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1C(F)(F)F
InChIKey: RCCXUFNTTANXEO-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.78, ALogP 3.05, HBA 6, HBD 2, PSA 102.49, QED 0.73
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: PXAKVDFZCBAGJB-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.39, ALogP 2.16, HBA 7, HBD 2, PSA 111.72, QED 0.79
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: SNYCUVYLIGMAED-QGPPJTFUSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 489.37, ALogP -0.09, HBA 13, HBD 6, PSA 212.37, QED 0.13
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JYRNKRQKTHSDQB-PIORMBHWSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.72, ALogP -0.16, HBA 12, HBD 6, PSA 212.37, QED 0.18
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IZZLFNBHULBCLL-AESZWTTRSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 557.7, ALogP -0.04, HBA 14, HBD 7, PSA 258.9, QED 0.13
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]3O)c2n1
InChIKey: RCQOWDJMQNAQFL-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.37, ALogP -0.09, HBA 13, HBD 6, PSA 212.37, QED 0.13
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCAOYDQLBKPHRD-UUOKFMHZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.72, ALogP -0.16, HBA 12, HBD 6, PSA 212.37, QED 0.18
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: MLGZKVPTJOZDIX-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.6, ALogP 4.08, HBA 4, HBD 3, PSA 95.66, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIKey: SBTLNIGOFFIEFE-RRPNLBNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.58, ALogP 4.66, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCCCC3)cc21
InChIKey: BNTZRKSEGYXAIV-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.61, ALogP 4.67, HBA 4, HBD 4, PSA 87.38, QED 0.53
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCCCC3)ccc21
InChIKey: VTURHVYLUFXVJQ-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta-opioid receptor expressed in C6 cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.65, ALogP 4.62, HBA 4, HBD 3, PSA 95.66, QED 0.57
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(CC3CCCCC3)cc21
InChIKey: YZFVQCJXMRJONS-RRPNLBNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.62, ALogP 5.2, HBA 3, HBD 3, PSA 75.35, QED 0.59
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: XKVCLVBSFZEOMB-IOWSJCHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 521.66, ALogP 5.24, HBA 4, HBD 3, PSA 95.66, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: BOBJJBKOJGWXGL-IOWSJCHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.64, ALogP 5.82, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
InChIKey: VDUSIGSQGZWLMD-IOWSJCHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 521.66, ALogP 5.24, HBA 4, HBD 3, PSA 95.66, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3cccc4ccccc34)cc21
InChIKey: BDKXSAWAOQTOOB-IOWSJCHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.64, ALogP 5.82, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3Cc4ccccc4C3)ccc21
InChIKey: SDHVKIPCPNNVQK-XZWHSSHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.67, ALogP 4.45, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCc4ccccc43)cc21
InChIKey: TTXSDEBRWAKODM-PBJPIWIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.63, ALogP 4.82, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCc4ccccc43)ccc21
InChIKey: SWFRGHVUTBNYJG-ZWBSKDEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 511.67, ALogP 4.77, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2O)Cc2ccccc21
InChIKey: RBDZAUOXRXNMMO-WQLSENKSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase polyphenol oxidase activity using L-DOPA as substrate by Dixon plot analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Cc2ccccc21
InChIKey: PPOMQCAGVJQMEO-GHXNOFRVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase polyphenol oxidase activity using L-DOPA as substrate by Dixon plot analysis
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: LLNGPIQOLNBVEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 487.56, ALogP 2.81, HBA 7, HBD 2, PSA 91.34, QED 0.47
Compound (SMILES): O=C1COc2c(cccc2C2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: QVTFMRCALHRROQ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 486.57, ALogP 3.87, HBA 6, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=C1CCc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: RAWYHWWKZBOKPS-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 485.58, ALogP 3.36, HBA 6, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): O=C1CCc2c(cccc2C2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1
InChIKey: DTYXVZRWCMJUOM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.6, ALogP 4.42, HBA 5, HBD 2, PSA 78.87, QED 0.46