lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H](CCC(N)=O)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: NLAHYDBTYVLVBS-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.44, ALogP 2.32, HBA 5, HBD 2, PSA 103.42, QED 0.45
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: IIXSPPSDLIRBKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 469.56, ALogP 4.36, HBA 4, HBD 2, PSA 60.06, QED 0.39
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
InChIKey: WVQWVRSXVXMJSE-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.38, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: DKBXXKXVFRFCKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.4, ALogP 3.63, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: PRLGKHNXRFBFRN-KGLWNCEWSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 676.09, ALogP 9.23, HBA 4, HBD 3, PSA 79.46, QED 0.04
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CCC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: BCOJIDFRCFXQSL-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccccc1
InChIKey: YZNZABSAWOGSPB-NPLJWMOXSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.32, ALogP 0.63, HBA 6, HBD 3, PSA 117.34, QED 0.74
Compound (SMILES): Cc1cc(N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cn1
InChIKey: XYXPWSUKPXBNGX-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.57, ALogP 4.96, HBA 9, HBD 1, PSA 110.83, QED 0.26
Compound (SMILES): CCCOc1ccc(CNC(=O)N(Cc2ccn(C)n2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: HOVLTWZHAUDSGN-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.58, ALogP 3.41, HBA 5, HBD 1, PSA 62.63, QED 0.7
Compound (SMILES): Cc1cc2c(N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)[C@H]3C[C@H](c4ccn(C)n4)C3)nccn2n1
InChIKey: LOZZWMDRSOTUFT-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.6, ALogP 4.47, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): CC(=O)Nc1nc(F)c(CN2CC[C@H](OCc3nnc(C)o3)C[C@@H]2C)s1
InChIKey: OFNRINRWEARWEM-CABZTGNLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full length N-terminal his-tagged human OGA expressed in baculovirus expression system preincubated for for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 383.45, ALogP 2.5, HBA 8, HBD 1, PSA 93.38, QED 0.82
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3Cl)c3nccn4nccc34)C2)n1
InChIKey: PCQXJPMKABHTLL-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: WRJMKBTWRAKLIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1cccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIKey: UEFKHUZTQIJYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.24, ALogP 4.14, HBA 6, HBD 1, PSA 103.6, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN(CC)CC
InChIKey: GTNNXXURTGIYOQ-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 633, ALogP 8.31, HBA 5, HBD 3, PSA 82.7, QED 0.06
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c1F)C2
InChIKey: UUHQQBJHCZJTFD-NSHDSACASA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 511.94, ALogP 3.11, HBA 7, HBD 2, PSA 115.21, QED 0.53
Compound (SMILES): c1ccc(-c2nc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: XKQVIAHPYDZQDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFBINAWAQBYZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.58, ALogP 2.22, HBA 6, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BAAKRBUNXRRBLQ-ABNSBUSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 1773 nM (pChEMBL 5.75)
Descriptors: MW 669.91, ALogP 7.15, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)coc4c3)cc2)CC1
InChIKey: GEKNLRRDTWJWIS-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 425.56, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.35
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): Cc1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YSFSFUDYGWTRGX-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) using AQT0101 as substrate without preincubation in presence of ATP by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.65, ALogP 4.21, HBA 11, HBD 1, PSA 142.01, QED 0.3
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1CC1CCCCC1
InChIKey: IMAVUVKNIAVLQV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.38, ALogP 2.62, HBA 5, HBD 0, PSA 46.32, QED 0.86
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: LJIZVKWBEVEPDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.05, ALogP 5.27, HBA 4, HBD 2, PSA 60.06, QED 0.32
Compound (SMILES): N=c1oc2cc(F)cc(F)c2cc1C(N)=S
InChIKey: OYMWETSFXGNNJP-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Binding affinity to His-tagged human PP5 phosphatase domain extracted from Escherichia coli BL21 assessed as dissociation constant by ITC analysis
Measurement: Kd = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 240.23, ALogP 1.82, HBA 3, HBD 2, PSA 63.01, QED 0.75
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: LMELJDFVQVIIMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.64, ALogP 4.6, HBA 6, HBD 1, PSA 85.13, QED 0.36
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
InChIKey: GYSTVJYXBPSVIF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human full-length ADAMTS4 using 5,6 fluorescein[FAM]-Ala-Glu-Leu-Gln-Gly-Arg-Pro-Ile-Ser-Ile-Ala-Lyscarboxytetramethylrhodamine as substrate measured after 2 hrs by FRET assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 550.01, ALogP 3.42, HBA 6, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cn1
InChIKey: MZMAGQVUPZQPLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CO[C@H]1C[C@@H](N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)C1
InChIKey: NOYTWIQQXDBLBU-HDICACEKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 561.52, ALogP 4.26, HBA 9, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-MHXJNQAMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosome alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: PVHLZPMHDQSSSV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2c1
InChIKey: KYLOPUPJEROAMH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.53, ALogP 6.03, HBA 4, HBD 1, PSA 41.3, QED 0.39
Compound (SMILES): Cc1cc(N(C)C)n2ncnc2n1
InChIKey: MSJUHPRQAUZYLY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.21, ALogP 0.5, HBA 5, HBD 0, PSA 46.32, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: DEVVDJCRLJUDBW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.49, ALogP 6.14, HBA 5, HBD 1, PSA 54.19, QED 0.34
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: YCLYWWBNCQGCMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.3, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cn3)c2=O)cc1F)c1cccn2nccc12
InChIKey: LACQNCFWSGNAME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.52, ALogP 4.63, HBA 9, HBD 1, PSA 121.21, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCNC(=N)N
InChIKey: WSEANAYUMHFLNY-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 618.93, ALogP 6.45, HBA 5, HBD 6, PSA 141.36, QED 0.03
Compound (SMILES): N#Cc1ccc2c(c1)C(C(=O)NCc1ccc(F)cc1)N(Cc1cnc(NC(=N)N)s1)C2=O
InChIKey: YLZYXNLZSAJYJT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.5, ALogP 2.47, HBA 6, HBD 4, PSA 147.99, QED 0.33
Compound (SMILES): Cl.O=C(O)CCCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: FLSGINVOYVTZBL-ARHYHGMQSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from rat GluK3
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.31, ALogP -0.63, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): CCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: SJZASGZDGOUHJO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Agonist activity at human CXCR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.54, ALogP 5.06, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): Cc1nc2oc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: OGVHRWWOBKVVEY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: SGYYQMJPGDIKMA-OAHLLOKOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): CCCCc1ccc(OCC[C@H](Cc2ccccc2)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIKey: MODVIBIQWGRYGN-MGWNKBHLSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in wild-type Escherichia coli MC4100 using MBP-Flag-LacYTMD2-Trx as substrate
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 831.03, ALogP 1.96, HBA 9, HBD 9, PSA 262.38, QED 0.02
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: RNALORNFLHWMDN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 5.29, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Nc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: QKDBOJCTMDJVMH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 371.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.21, QED 0.57
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)N(C)CCCN(C)C2=O
InChIKey: VRBGBRASZJQZMU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of NanoBRET LRRK2 (unknown origin) G2019S mutant expressed in HEK293 cells by NanoBRET TE Intracellular Kinase Assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 395.39, ALogP 3.16, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): c1cnc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QBGZPCJAMIHXNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: YXPLZOYUGUVWOT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): CCCCCCCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-IPKIFZQUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CNECUAFEZZZMQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 460.02, ALogP 6.07, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.43, ALogP 2.92, HBA 7, HBD 3, PSA 118.43, QED 0.43
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: JFTUFKKXZWNOMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 478.64, ALogP 6.07, HBA 4, HBD 1, PSA 55.29, QED 0.3
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(N4CCOCC4)on3)cc2)c1
InChIKey: IJPOYMJGUPXNND-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 336.4, ALogP 3.19, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: WFFMFMRGRIMFGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 606.44, ALogP 8.43, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): C[C@@H]1CC(=O)N(C)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: RETKLWRAQHDTTN-GKRUPDCOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.66, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: YDKWOQOCHSYKHW-YVLHZVERSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 408.41, ALogP 0.66, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIKey: PDBGKFQLIRIXRB-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 655.39, ALogP 4.07, HBA 11, HBD 4, PSA 143.47, QED 0.14
Compound (SMILES): CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c2)nc(C2CC2)c1
InChIKey: ITOYFVXIFVKLPE-IZLXSDGUSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of c-Cbl (unknown origin) by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.71, ALogP 5.49, HBA 7, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(C)cccc2C)CC1
InChIKey: ONKTXFDNNPZTSN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.57, ALogP 6.34, HBA 5, HBD 0, PSA 39.4, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: GHGYXSITKLEDOE-SANMLTNESA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using semi-methylated DNA substrate preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta scintillation counting assay
Measurement: IC50 = 8147 nM (pChEMBL 5.090000152587891)
Descriptors: MW 496.61, ALogP 6.14, HBA 4, HBD 1, PSA 79.61, QED 0.34
Compound (SMILES): CCc1cc2c(cc1-c1ccn(CCCN(C)C)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIIPLUSQGIIGMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCCC(=O)NO)cc1
InChIKey: JMGBOFILWHRFIT-CYVLTUHYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 1.19, HBA 5, HBD 4, PSA 127.84, QED 0.14
Compound (SMILES): FC(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PQNSSDSGQCUIBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: BNQBBYRXNOFSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 559.71, ALogP 3.56, HBA 6, HBD 3, PSA 146.87, QED 0.33
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(F)(F)Oc1ccccc1
InChIKey: BKHDYNXKHVPUMA-JQWIXIFHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 284.31, ALogP 1.77, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c12
InChIKey: ZVMQBJVYZWZOMY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.89, ALogP 4.95, HBA 6, HBD 1, PSA 63.59, QED 0.54
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FYCQCPMFVPDYKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 723.9, ALogP 3.24, HBA 11, HBD 2, PSA 137.7, QED 0.21
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: DXVWDCOHXAEMCI-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, QED 0.38
Compound (SMILES): CCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: ZHXPPQIQAUQDQP-NYJIBPJDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosome alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: RGXIZGYNKRINNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 523.66, ALogP 4.99, HBA 6, HBD 1, PSA 85.13, QED 0.33
Compound (SMILES): Cn1c2c(c3ccccc31)CN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: SXTPHHABAUPJKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full-length recombinant human HDAC8 (1 to 377 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2624 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.41, ALogP 2.86, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccnc4)on3)cc2)c1
InChIKey: VDNKSXONNVYKPI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): COc1cnccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(C)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: FHTCHCUICJOIGJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 463.52, ALogP 3.33, HBA 9, HBD 2, PSA 132.02, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
InChIKey: USDBEZRARXRGGK-WKILWMFISA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3678.5 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccccc5F)[C@H]3O4)ccnc2N1
InChIKey: KGUYRZDURTZEOU-FKBYEOEOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV3849, from Invitrogen) or C-Raf (Y340D/Y341D) (PV3805, from Invitrogen) in a time-resolved fluorescence energy transfer assay. The assay was carried out in reactions (10 μL) containing 0.0625 nM B-Raf or 0.5 nM C-Raf, 25 mM Tris pH7.4, 10 mM MgCl2, 0.5 mM EGTA, 0.5 mM Na3VO4, 5 mM beta-glycerophosphate, 0.01% Triton X-100, 2.5 mM DTT, 0.1% BSA, 0.1 mM ATP, 13.7 nM GST-tagged MEK1 (Full-length protein with K97R mutation, recombinant protein purified from bacterial expression system) and 0-5 μM compounds disclosed herein (final concentration of 1% DMSO). The enzyme was incubated with the compounds at room temperature for 60 minutes and the reactions were initiated by the addition of ATP and GST-MEK1. After reaction at room temperature for 60 minutes, an equal volume of stop/detection solution was added according to the manufacture's instruction (CisBio Bioassays). The stop/detection solution contained Eu3+ cryptate-conjugated anti-phospho MEK1/2 (Ser217/221) rabbit polyclonal antibody and d2-conjugated anti-GST mouse monoclonal antibody in buffer containing 25 mM Tris pH7.4, 400 mM KF, 50 mM EDTA, 0.01% BSA and 0.01% Triton X-100. Plates were sealed and incubated at room temperature for 2 hours, and the TR-FRET signals (ratio of fluorescence emission at 665 nm over emission at 620 nm with excitation at 337 nm wavelength) were recorded on a PHERAstar FS plate reader (BMG Labtech). Phosphorylation of MEK1 led to the binding of anti-phospho-MEK1/2 antibody to GST-MEK1 protein that place fluorescent donor (Eu3+ crypate) in close proximity to the accepter d2 on the anti-GST antibody, thus resulting in a high degree of fluorescence resonance energy transfer from the donor fluorophore (at 620 nm) to the acceptor fluorophore (at 665 nm). Inhibition of RAF kinase activity resulted in decrease of the TR-FRET signal. The IC50 for each compound was derived from fitting the dose-response % inhibition data to the four-parameter logistic model by Graphpad Prism software.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.44, ALogP 3.95, HBA 5, HBD 3, PSA 101.58, QED 0.56
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIKey: QKULXLJZXFVLQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.3, ALogP 3.54, HBA 3, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): CN1CCC(C(=O)NC2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: DFZFJCROMQNFGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 479.63, ALogP 2.54, HBA 8, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)cnc1C
InChIKey: HPDKWYHFUOIJDJ-GOSISDBHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HAP1 cells harboring wild type MTAP incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc(Cl)c1Cl
InChIKey: PQRLXCLUJAOULG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): O=C(O)C(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)N1C(=O)c2ccccc2C1=O
InChIKey: UPIOTKHVGCCABB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 in presence of 10 uM SAM by SPR analysis
Measurement: Kd = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 542.18, ALogP 5.07, HBA 4, HBD 1, PSA 79.61, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: VKNBIWQNNFTMHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.64, ALogP 4.88, HBA 5, HBD 2, PSA 83.85, QED 0.3
Compound (SMILES): Cl.O=C(c1cc[nH]c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GIIIMAQIMPSNDS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 80.67 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccccc5)coc4c3)cc2)CC1
InChIKey: CAEPODZCEXUPGK-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.47, ALogP 4.91, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): O=C(Nc1cc(F)c(N(c2cccn3nccc23)C2CCC2)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: RXTPTGKVNDKEBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.51, ALogP 5.24, HBA 7, HBD 1, PSA 84.53, QED 0.32
Compound (SMILES): O=C(Nc1cc(F)c(Oc2cccn3nccc23)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: SQIKAPSZBSDYRB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 477.4, ALogP 4.34, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QSPUZOGYLYLSKG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(thiazol-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from mouse His-tagged CHI3L1 incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.94, ALogP 4.04, HBA 4, HBD 0, PSA 28.6, QED 0.79
Compound (SMILES): [O-][S+](CCN1CCCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: GTPXBKXJSXCFEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake from wild type human DAT expressed in COS-7 cells preincubated for 30 mins followed by [3H]dopamine addition and measured after 5 mins by beta scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.67, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-XTEPFMGCSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C)c2n1
InChIKey: AVVYINHOOUNJAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.86, ALogP 4.06, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: IQWJFSWUKSDTBA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full-length recombinant human HDAC8 (1 to 377 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3299 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.49, ALogP 4.01, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): Cn1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cn1
InChIKey: AJIRLUWVMCLWFU-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.43, ALogP 3.3, HBA 6, HBD 1, PSA 59.12, QED 0.61
Compound (SMILES): CCCCCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-UYNNABTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QIUBWNIAGQPVRV-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.54, ALogP 5.02, HBA 4, HBD 1, PSA 42.94, QED 0.47