lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: GSNSIUYPAZPHMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.3, ALogP 1.8, HBA 8, HBD 0, PSA 118.71, QED 0.23
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl
InChIKey: LOEVXPKFXLHBHC-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 296.71, ALogP 4.06, HBA 2, HBD 2, PSA 76.88, QED 0.75
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCN(CCN5CCOCC5)S(=O)(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: ULWOGXVITYJIMJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 990.64, ALogP 9.33, HBA 10, HBD 1, PSA 118.71, QED 0.07
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: XBHTWHZBPNLIOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(-c2ccn3nc(N)cc3n2)cnc1OC
InChIKey: JUMHBOXYBKXAMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 271.28, ALogP 1.39, HBA 7, HBD 1, PSA 87.56, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FRMRLOFKQGQONW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 348.34, ALogP 0.04, HBA 6, HBD 2, PSA 142.23, QED 0.64
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC3CCOCC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FHANRLSFLMVNPQ-YFXFWNCGSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 726.96, ALogP 7.42, HBA 7, HBD 2, PSA 113.2, QED 0.21
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: OLOPQVCANYOEAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 601.53, ALogP 6.11, HBA 8, HBD 1, PSA 111.24, QED 0.26
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: CPEDTDGXNOWRTM-VWLOTQADSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.5, ALogP 5.58, HBA 5, HBD 2, PSA 84.34, QED 0.39
Compound (SMILES): CCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIKey: XHBDLWRBPOXMSA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 502.61, ALogP 4.79, HBA 7, HBD 1, PSA 102.01, QED 0.4
Compound (SMILES): Cc1cncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)c1
InChIKey: RUUJMGODVLGFKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.43, ALogP 3.3, HBA 6, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1
InChIKey: POPPWQGOJOOYHG-UWVGGRQHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.4, ALogP 1.01, HBA 6, HBD 1, PSA 108.09, QED 0.8
Compound (SMILES): C#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: QCIHRHXQTADCLN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at THR-alpha in HEK293T cells incubated for 18 to 24 hrs by EnSpire plate reader analysis
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.24, ALogP 2.21, HBA 7, HBD 2, PSA 122.73, QED 0.61
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCN4CCOCC4)cc3n2)cnc1OC
InChIKey: YBCNWDQUEDROIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.47, ALogP 1.26, HBA 9, HBD 2, PSA 115.14, QED 0.58
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)sc2n1
InChIKey: HAVTWOJXZSFIOV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.43, ALogP 4.43, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1C(F)(F)F
InChIKey: XWTGOBYAMGRVHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.43, ALogP 4.02, HBA 7, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: QZWGCUOYMDOLSY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 314.4 nM (pChEMBL 6.5)
Descriptors: MW 528.06, ALogP 5.03, HBA 9, HBD 4, PSA 126.22, QED 0.14
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FBCCOZLLRGOKTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 415.43, ALogP 0.71, HBA 7, HBD 1, PSA 157.23, QED 0.56
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1OCC
InChIKey: HSVQRKVBYUXPBX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 573.11, ALogP 4.68, HBA 8, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3n2)cnc1OC
InChIKey: HLXBXWCMJQLPHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: MSOQNBYTADZOHN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: AYOOXKPPULWXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 452.49, ALogP 1.99, HBA 6, HBD 1, PSA 133.44, QED 0.43
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C(F)F)c4)c3n2)cnc1OC
InChIKey: WBXCWNMTBOZTBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 387.35, ALogP 2.65, HBA 9, HBD 1, PSA 105.38, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(N)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: NFLNVSZPYFMBRJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 582.1, ALogP 5.04, HBA 9, HBD 2, PSA 137.26, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOCC4CC4)cc3n2)cnc1OC
InChIKey: RCQPOVDRJDMKAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 412.45, ALogP 2.36, HBA 8, HBD 2, PSA 111.9, QED 0.52
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(OC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OGAQHUWITMWHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.3, ALogP 0.33, HBA 7, HBD 1, PSA 139.43, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5cncnc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: YHKVLISWCMUNLE-XDFJSJKPSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.72, ALogP 5.1, HBA 8, HBD 3, PSA 131.02, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: MPWNPOWUISHIER-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 495.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.02, ALogP 4.74, HBA 9, HBD 4, PSA 126.22, QED 0.18
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cncc(F)c3)ccn2n1
InChIKey: BTDBHUQZOIPJKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 521.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.39, ALogP 3.13, HBA 6, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): O[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: OSDKFSCFVKVKGP-SFHVURJKSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.37, ALogP 3.87, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C1CC[C@@]23C4Cc5ccc(O)c6c5[C@@]2(CCN3CN4CCc2ccccc2)C1O6
InChIKey: FORVJMQGTQZRJF-OCGTUMIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.49, ALogP 2.64, HBA 5, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: JLJMGRNCCZXFDC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 741.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 614.15, ALogP 6.25, HBA 10, HBD 4, PSA 155.8, QED 0.1
Compound (SMILES): Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: WNIKOSNVZFZGEJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length HDAC2 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 3144 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): C[C@H](O)C[C@H]1NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: KCFRCIJLXFWTJS-QGLRWTMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.42, ALogP 0.82, HBA 6, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: IKQXGEWMUGGJHS-DHZHZOJOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.86, ALogP 4.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(C)C
InChIKey: FAELUCQBHSZYDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.51, ALogP 3.79, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): CCCCNNC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1
InChIKey: DPPBHDORTPIJEE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 545.13, ALogP 6.29, HBA 7, HBD 4, PSA 117.27, QED 0.14
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIKey: LWDPOONNVBXPDZ-UWVGGRQHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.35, ALogP 1.46, HBA 5, HBD 1, PSA 91.02, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: ZQYGKEBJXBIMDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@@H]2Cc3ccc(-c4cnc(Nc5ccccc5)nc4)cc3C2)c1)C1CCCCC1
InChIKey: MTZFURUMYLKGHC-ZFEZZJPFSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.74, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.22
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOCCOC)c2)cc1OCC
InChIKey: FUFFMZMOHYVRSR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 641.16, ALogP 5.1, HBA 10, HBD 1, PSA 129.7, QED 0.17
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOC)c2)cc1OC
InChIKey: WGYWSNHOIXPSCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.53, ALogP 5.34, HBA 9, HBD 1, PSA 120.47, QED 0.21
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cnn(C4CCNCC4)c3)sc2n1
InChIKey: AIFKXWGTMJGVCH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.57, ALogP 4.83, HBA 9, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): COc1ccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)cc1OC
InChIKey: YWFPWJALPXIKNX-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.48, ALogP 4.9, HBA 4, HBD 0, PSA 30.93, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: SOQGWDHDBMVDSR-VWLOTQADSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.56, ALogP 6.66, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIKey: OZRNZXPMNJNRPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing epidermal growth factor receptor (EGFR) kinase and an MET kinase was measured for compound 1 obtained in the above Example, and the results are shown in Table 1 below. The kinase inhibitory activity was measured by the following method:1. Each kinase was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 250 μM KKKGQEEEYVFIE (SEQ ID NO: 1), 1 mM sodium orthovanadate, 5 mM sodium-6-glycerophosphate, 10 mM magnesium acetate, and [η-33P]-ATP.2. The compound to be evaluated (DMSO solution) and Mg/ATP were added to proceed the reaction.3. After about 40 minutes at room temperature, the reaction was stopped by the addition of 10 μL of 0.5% phosphoric acid.4. 10 μL of 0.5% reaction solution was spotted onto a P30 filtermat.5. Washed 4 times for about 4 minutes in 0.425% phosphoric acid. Washed once in methanol, and then dried and analyzed by scintillation counting to measure IC50 value.
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 615.2, ALogP 4.24, HBA 10, HBD 2, PSA 106.17, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(-c2nnc(-c3sc(Cl)cc3S(=O)(=O)N(C)c3ccc(OCC)c(OC)c3)o2)c1
InChIKey: AZLHJLBDHRAPLB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 578.07, ALogP 5.53, HBA 10, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in HEK293 cells by automated patch-clamp system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): COc1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: WJONCSHOSXSCLM-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 347.46, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: JGEBTIIZCYRMMS-MDWZMJQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 3546 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.5, ALogP 6.01, HBA 5, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OC)c(OC)c2)c1
InChIKey: PZIAJUCEIYSEKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.48, ALogP 5.33, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in HEK293 cells by automated patch-clamp system
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: MNYNMXYYVKJILV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.31, ALogP 0.07, HBA 7, HBD 3, PSA 162.46, QED 0.44
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: YLOGPPCKNRATOS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to ClpP in human MIA PaCa-2 cells assessed as dissociation constant at 67 degreeC measured after 2 hrs by Western blot analysis
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 472.9, ALogP 4.77, HBA 5, HBD 0, PSA 42.54, QED 0.43
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: JTFDBBMDPBCILH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.64, ALogP 4.8, HBA 8, HBD 1, PSA 111.24, QED 0.35
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(Cl)cc2c1
InChIKey: CJSLOKWGRCPOMW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a Cell Line Stably Expressing hURAT1hURAT1 plasmid was transfected into HEK293T cell, and a cell line stably expressing hURAT1 was obtained by using G418 (Geneticin) for screening.b. Uric Acid Absorption InhibitionThe cell line stably expressing hURAT1 obtained through the above steps was seeded into a 96 well plate. After being incubated for at least 12 h, the medium was removed, and then cells were washed with (Cl−)-free HBSS buffer. The compound was diluted 4-fold with a buffer to give a series of concentrations of compound solutions from 200 μM to 0.8 nM. 5 μL of resulting compound solution and 45 μL of butter containing [8-14C] uric acid were mixed uniformly, and then the resulting mixed solution was added to the 96 well plate containing the cell line stably expressing hURAT1 (i.e. the final concentration of compound is range from 20 μM to 0.08 nM). At the same time, a buffer well (the cell line stably expressing hURAT1, without drug) and a negative well (HEK293T cell, without drug) were set up. After incubated at 37° C. for 5 min, the buffer was removed, and the cells were washed with buffer. 50 μL of lysis buffer (100 mM NaOH) was added to each well to lyse cells, and the well was shook at 600 rpm for 10 min, centrifuged at 1000 rpm for 5 min, and then 45 μL of supernatant was pipetted to an Isoplate-96 microplate. To each well was added 150 μL of Ultima Gold XR, and the microplate was shook at 600 rpm for 10 min. MicroBeta Trilux scintillation/luminescent counter (PerkinElmer) was used to count, remaining amount of [8-14C] uric acid was read. Absorption inhibition ratio of the compound against [8-14C] uric acid was calculated by the following formula, and IC50 values were then calculated by software XLfit.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.7, ALogP 4.03, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VGUPNHASVBYZOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to His-tagged LDHA (unknown origin) assessed as dissociation constant in presence of NADPH by surface plasmon resonance
Measurement: Kd = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 459.42, ALogP 3.96, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): O=C1CC[C@]23C4[C@@H](CN(CC5CC5)C[N@@]42)[C@]32c3cccc(O)c3OC12
InChIKey: IAOUGNPADFYPAY-LKJYRGEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.41, ALogP 1.49, HBA 5, HBD 1, PSA 52.78, QED 0.83
Compound (SMILES): CCOc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIKey: MVPYVVLITIRROP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.56, ALogP 4.01, HBA 7, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOCCOC)c2)cc1OC
InChIKey: RKGREJQKOVUYCG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 661.58, ALogP 5.36, HBA 10, HBD 1, PSA 129.7, QED 0.17
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cnc1OC
InChIKey: SZIQCLLBUNFIMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.37, ALogP 1.79, HBA 9, HBD 1, PSA 105.38, QED 0.6
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cn(C)nc4C)c3n2)cnc1OC
InChIKey: XNCXYRRIKXUUBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 365.4, ALogP 2.1, HBA 9, HBD 1, PSA 105.38, QED 0.59
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)c(C#N)c2)c2cc[nH]c12
InChIKey: WKRMVDGCONSBRA-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 310.74, ALogP 4.37, HBA 2, HBD 2, PSA 76.88, QED 0.74
Compound (SMILES): Cl.NC(=O)c1ccc2[nH]cc(CCCN3CCC(c4ccc(F)cc4-c4ccccc4)CC3)c2c1
InChIKey: UYCDZXBHJWMFGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.58, ALogP 5.89, HBA 2, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: TYRBVXAXYLJPFS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 907.43, ALogP 10.49, HBA 8, HBD 2, PSA 107.19, QED 0.09
Compound (SMILES): O=C(CCCCCCCN1C(=O)[C@@H]2CCC(=O)N2Cc2ccccc21)NO
InChIKey: PKDQVEFMHITZOD-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 12.53 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.45, ALogP 2.37, HBA 4, HBD 2, PSA 89.95, QED 0.42
Compound (SMILES): CCOc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: RKMDDCDZVHGLKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.5, ALogP 4.46, HBA 3, HBD 1, PSA 31.5, QED 0.66
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(F)cc2)N(c2ccc(F)cc2)C1c1ccc(F)cc1
InChIKey: MQEOYVPELRBCBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholineesterase as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2ccccc2)C1
InChIKey: LZDWDNKKPLZLCC-JSGCOSHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 1.71, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): COc1cccc(-c2cccn2S(=O)(=O)c2cccc(N3CCNCC3)c2)c1
InChIKey: BJFGQBMRYAWEMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 397.5, ALogP 2.81, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cncs4)c3n2)cnc1OC
InChIKey: JRWUQSVWSWEGLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 354.4, ALogP 2.51, HBA 9, HBD 1, PSA 100.45, QED 0.6
Compound (SMILES): CCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1OCCC
InChIKey: SUGIMRWTHZLXAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 595.14, ALogP 6.23, HBA 8, HBD 1, PSA 111.24, QED 0.23
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(CC(F)F)c4)c3n2)cnc1OC
InChIKey: AZTWKZXISXOASO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.38, ALogP 2.52, HBA 9, HBD 1, PSA 105.38, QED 0.53
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1
InChIKey: FHFUBRLTXZVOQX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal his-tagged recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 576.74, ALogP 3.21, HBA 7, HBD 5, PSA 131.67, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: QAJLPVIMAXWBOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 362.37, ALogP 0.08, HBA 6, HBD 2, PSA 142.23, QED 0.62
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOC)c2)cc1OCC
InChIKey: DJTBDBRSIYMGRK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 597.11, ALogP 5.08, HBA 9, HBD 1, PSA 120.47, QED 0.21
Compound (SMILES): O=S(=O)(c1cccc(NC2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: OVLNHLGPWXBYPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 381.5, ALogP 3.56, HBA 5, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1F
InChIKey: VAZGJQAKGVIDTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.42, ALogP 3.14, HBA 7, HBD 2, PSA 102.67, QED 0.44
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: AYHQBDMJHOUCFN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 461.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.03, ALogP 4.64, HBA 9, HBD 4, PSA 126.22, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc4c(Nc5ccc6scnc6c5)ncnc4s3)cn2)CC1
InChIKey: BVUCESWYYMEGAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.68, ALogP 6.48, HBA 10, HBD 1, PSA 98.06, QED 0.28
Compound (SMILES): Cc1nc(C)n(C)c1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: IZHVWABQIBNSJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 392.51, ALogP 5.06, HBA 8, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): OCCN1CCC[C@@H](Nc2nnc(-c3ccc4occc4c3O)c3c2C2CCC3CC2)C1
InChIKey: UNBDWXPYOJFIBC-OFLPRAFFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human NLRP3 by SPR assay
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 434.54, ALogP 4.22, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: LYDFHXWEODSTRR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 553.06, ALogP 5.06, HBA 8, HBD 1, PSA 111.24, QED 0.35
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: ABQBTGKORANNEM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 484.97, ALogP 4.52, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 350.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: LXCQFPLXZUKPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.45, ALogP 1.59, HBA 7, HBD 1, PSA 146.58, QED 0.43
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at LPAR3 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1C
InChIKey: ITZFCWXHCWGEDT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.49, ALogP 4.75, HBA 8, HBD 1, PSA 68.52, QED 0.49