lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: ZAIIRZWHVKGILK-MVSMKXQYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 3909.37
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: CPLGXIYIOKOFAS-PDGQHHTCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.4, ALogP 2.64, HBA 4, HBD 2, PSA 87.63, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: IVUHUFVVODTZOQ-CRAIPNDOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to human full length BTK C481S mutation (M1 to S659 residues ) expressed in mammalian expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.91, ALogP 3.12, HBA 6, HBD 3, PSA 98.83, QED 0.54
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: GBOOMURPCSMHOP-BONSOQDYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 902.03, ALogP 4.95, HBA 15, HBD 3, PSA 223.18, QED 0.11
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCCc4ccc(OC)c(O)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: NQMDSSWFRCKHSD-BJAJKIPMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human R5 cells assessed as inhibition of mitoxantrone efflux measured by flow cytometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 623.13, ALogP 4.15, HBA 11, HBD 4, PSA 138.96, QED 0.12
Compound (SMILES): O=C(CO)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MJEPPFSTZOBVFD-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1035.3
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(C#N)c4)c3n2)C1
InChIKey: YYGOLUAWPKSADL-QKFKETGDSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 552.46, ALogP 3.99, HBA 10, HBD 2, PSA 134.3, QED 0.38
Compound (SMILES): C[C@@H]1C[C@@H](n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CCN1C
InChIKey: KRRNWAQIPCYHMU-ZBFHGGJFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.54, ALogP 2.89, HBA 9, HBD 2, PSA 92.9, QED 0.65
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1
InChIKey: OOTFJNZUPSBENC-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.49, ALogP 2.73, HBA 9, HBD 3, PSA 126.72, QED 0.4
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NC2CCCCNC2=O)cc1
InChIKey: VHWYHULPDRZPBP-ANYOKISRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.48, ALogP 2.22, HBA 4, HBD 4, PSA 123.12, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: QJCYFRROASYTNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 262.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.46, ALogP 4.82, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O
InChIKey: WXVUZQMQYSSKNB-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.15
Compound (SMILES): COc1cc(Nc2nc(CN)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: MUOWIESEBCJGBI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.46, ALogP 3.85, HBA 7, HBD 3, PSA 107.31, QED 0.43
Compound (SMILES): CCCn1cc(/C=N/N=C2\C(=O)Nc3ccc(C)cc32)c2ccccc21
InChIKey: KSNJAABLKBXTJG-WSDLNYQXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 344.42, ALogP 4.14, HBA 4, HBD 1, PSA 58.75, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AGFIVFAHJARVCU-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 3235.66
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NC1CNC1
InChIKey: GOTFICPMXGAEPW-YLZPNBJSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 389.42, ALogP 1.28, HBA 6, HBD 4, PSA 103.85, QED 0.47
Compound (SMILES): CCC(=O)N(C1CCN(CCc2ccccc2)CC1)C(C)c1ccccc1
InChIKey: GNCWJXXWGCIBCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(N6CCOCC6)cc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: MQYOWYIEYBIMAM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 12.27 nM (pChEMBL 7.909999847412109)
Descriptors: MW 509.61, ALogP 5.26, HBA 6, HBD 2, PSA 88.29, QED 0.3
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: UBXMXLKDIBLSPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.32, ALogP 3.46, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)C1
InChIKey: GEYZITDLWCRGOV-CHWSQXEVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.34, ALogP 4.6, HBA 5, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCC(=O)NO)c2)o1
InChIKey: VGPWNNYVQUWXJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 205.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 436.47, ALogP 3.08, HBA 9, HBD 3, PSA 141.32, QED 0.21
Compound (SMILES): CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UTSVDUQIDLMZLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorimetry
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 449.95, ALogP 4.57, HBA 7, HBD 3, PSA 110.75, QED 0.21
Compound (SMILES): C[C@]1(O)CC[C@H](NC(=O)c2nc(-c3ccc(CN4CCC(N5CCOCC5)CC4)cc3Cl)cnc2N)CC1
InChIKey: MIAFBSYIBSNIRN-ANXHRGMGSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 543.11, ALogP 3.1, HBA 8, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LOMBFONOWDRHJW-BVGQSLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse vas deferns MOP
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.46, ALogP -0.02, HBA 5, HBD 5, PSA 147.54, QED 0.4
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: ZHIZWWLUDBQEIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition and measured for 12 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.54, ALogP 2.49, HBA 6, HBD 1, PSA 70.47, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCN(c3ncccc3C#N)CC2)CC1
InChIKey: HKODNYJFALMYIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 1.91, HBA 7, HBD 0, PSA 58.87, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccccc1)C(=O)O
InChIKey: IFVORPLRHYROAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 311.4, ALogP 2.9, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCCCC5)C4)ncnc3s2)cnc1OC
InChIKey: XQBXGQQMODBCII-KRWDZBQOSA-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 PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.6, ALogP 4.36, HBA 8, HBD 1, PSA 89.47, QED 0.58
Compound (SMILES): Cc1nonc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: LYONUXCJVCIMDE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 302.12, ALogP 2.7, HBA 5, HBD 1, PSA 77.25, QED 0.94
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(OC)c1
InChIKey: MMJYJICCZUPCRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 164.87 nM (pChEMBL 6.78000020980835)
Descriptors: MW 348.6
Compound (SMILES): Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: QHQYJOFNJZOTQM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 404.48, ALogP 2.39, HBA 9, HBD 1, PSA 93.76, QED 0.56
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(Cl)c2C1=O
InChIKey: AXENGEDOMHZTNY-NSHDSACASA-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 preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 450.93, ALogP 3.28, HBA 6, HBD 2, PSA 105.62, QED 0.62
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: BOYCHYHLISHJKG-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 605.51, ALogP 7.44, HBA 4, HBD 3, PSA 87.66, QED 0.26
Compound (SMILES): FC(F)(F)c1cc(NC[C@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: GRCKDKAZGRUCFA-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.31, ALogP 3.14, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1Cl
InChIKey: DSIDJCGDDHITGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Enzymatic Activity Assay: The enzymatic activity of Wild Type HPK1 (MAP4K1) Kinase was measured in the presence or absence of an inhibitor compound of the present disclosure by preparation of a reaction mixture containing a fluorescein tagged peptide (2 micromolar final concentration), ATP (Adenosine Triphosphate, 500 micromolar final concentration) and Wild Type kinase (6 nM final concentration) in a buffer system comprising 50 mM HEPES (Buffer), 3 mM MgCl2, 5% w/v Trehalose, 0.01% Brij 35 (Detergent), 0.1% Pluronic F127 (Surfactant), 0.1 mM EDTA (Ethylenediaminetetraacetic acid), 0.1 mM EGTA (ethylene glycol-bis(β-aminoethyl ether)-N,N,N′,N′-tetraacetic acid) and 1 mM DTT (Dithiothreitol) and at a pH of 7.4. The reactions were quenched by the addition of EDTA to a final concentration of 25 mM. A Caliper EZ reader was used to measure the extent of substrate to product conversion.The peptide substrate used in the HPK1 assay was designed based on the amino acid sequence surrounding serine residue 376 of SLP76-Lymphocyte cytosolic protein 2 (a known intracellular substrate of HPK1). This sequence SSFPQSAsLPPYFSQ was modified as follows for use in Caliper assays of HPK1: the serine residues on either side of serine 376 were replaced with alanine, three lysine residues were added at the N-terminus and a fluorescein tag (FAM) was attached to the C-terminus to produce the sequence, FAM-FPQAAsLPPYFAKKK.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 452.95, ALogP 3.97, HBA 7, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YHFOLWJGPOSZDG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccn2)CC1
InChIKey: XBLQWGDDRIRBTR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 350.47, ALogP 2.57, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): CCNC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIKey: NLMBEXJVJAWLIX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 423.42, ALogP 3.09, HBA 5, HBD 3, PSA 96.01, QED 0.57
Compound (SMILES): CCCc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: XFVOEWZRCDTWNR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.47, ALogP 4.02, HBA 4, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): C[N+]1(C)CCN(c2ccc(-c3ccc4[nH]c5nccc(C#Cc6ccccc6C(F)(F)F)c5c4c3)cc2)CC1
InChIKey: AJXUVZJOLJGULH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 525.6, ALogP 6.7, HBA 2, HBD 1, PSA 31.92, QED 0.21
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: HVMVZISHQKEBLK-QNEUBCLTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.52, ALogP 1.29, HBA 10, HBD 3, PSA 144.79, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1Nc1ccccc1
InChIKey: YQAYQUUQIUXJPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate measured after 30 mins by [gamma-32P]-ATP based liquid scintillation counting analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 440.1, ALogP 4.6, HBA 5, HBD 1, PSA 89.31, QED 0.42
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(F)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: AAYUZSVKGJTWLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.52, ALogP 4.98, HBA 5, HBD 1, PSA 58.36, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(C(F)(F)F)ccc23)n[nH]1
InChIKey: FAJXKFFOWDVTPP-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 434.37, ALogP 5.31, HBA 5, HBD 3, PSA 78.52, QED 0.37
Compound (SMILES): Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-CGQRBHBASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC1(C)C(N[C@@H]2C[C@H]2c2ccccc2)CCC1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: MVZUYWSXCXDSBU-GENPEDOBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by luminescence based assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.55, ALogP 4.84, HBA 2, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: HEQOMIVWTXTFCQ-QSNYBYPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 581.05, ALogP 2.3, HBA 11, HBD 5, PSA 154.65, QED 0.22
Compound (SMILES): Cn1ccnc1SCC1(F)CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: QSUNNHAGSZHBJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.52, ALogP 2.64, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-FGZHOGPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(NC3CCOCC3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: UQAJBRWEKKALSW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 636.12, ALogP 7.07, HBA 8, HBD 4, PSA 108.4, QED 0.16
Compound (SMILES): CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1
InChIKey: RIJUCCOLHSAZPO-GOTSBHOMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of the Activation Assay: As human TLR7 expressing cell line, HEK293 cell line was bought from IMGENEX Corporation (TLR7/NF-ηB/SEAPorter HEK293 cell), which is human embryonic kidney cell line and stably expresses full-length human TLR7 gene and secreted alkaline phosphatase (SEAP) reporter gene under the transcriptional control of an NE-ηB response element. The TLR7/NF-ηB/SEAPorter HEK293 cell was cultivated with DMEM containing 10% fetal bovine serum (FBS) and 10 μg/mL blasticidin S at 37° C. in the presence of 5% CO2. The TLR7/NF-ηB/SEAPorter HEK293 cell was seeded into 96-well microtiter plate at 5×104 cell/90 μL/well, and the place was cultivated at 37° C. in a CO2 incubator overnight. Each test compound that was diluted with the medium was added to the wells (10 μL/well), wherein each final concentration was adjusted to 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, and 10 μmol/L, or 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, and 100 μmol/L. After 0.5 hour, R-848 that is TLR7/8 ligand was added to each well (10 μL/well), wherein each final concentration was adjusted to 200 nmol/L. The total volume was adjusted to 110 μL/well, the test samples were incubated in CO2 incubator for 20±1 hours, and then the SEAP activity was measured as activation of TLR7. The SEAP activity was evaluated as follows: p-nitro-phenyl phosphate (pNPP) (Invitrogen) was added to the incubated sample (50 μL/well); after 15 minutes, 4 mol/L sodium hydroxide solution (nacalai tesque) was added thereto (50 μL/well) to quench the reaction; and the absorbance of each sample was measured at 405 nm with microplate reader Elx808 (BioTek). The 50% inhibitory concentration (IC50 value) of each sample compound was calculated based on 100% of the SEAP activity wherein the test sample comprises no sample compound.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.58, ALogP 3.67, HBA 8, HBD 0, PSA 72.2, QED 0.39
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: SULSIRXENHFWFG-BMEKPBSDSA-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 preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 572.59, ALogP 4.05, HBA 8, HBD 3, PSA 135.08, QED 0.41
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: PEAWZYAZKIHQNY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.45, ALogP 5.83, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(F)cc4)cc23)cc(OC)c1
InChIKey: MNOAIZGZMMBMDR-ONEGZZNKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.44, ALogP 6.53, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): CCSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: KXCIPVAPISLTNZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 81.81, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccccc2F)CC1
InChIKey: FQECOCALHCNFGT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human recombinant 5-HT1A expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 461.6, ALogP 3.59, HBA 5, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: GXLWPNZEITZEBS-BQYQJAHWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 292.32, ALogP 1.74, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): CCCCNC(CO)c1cc(Br)c(N)c(C#N)c1.Cl
InChIKey: WJWBUPBBSKHOKJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.21, ALogP 2.33, HBA 4, HBD 3, PSA 82.07, QED 0.56
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(Nc4ccccc4C#N)cc23)ccn1
InChIKey: GPYOBNMSTMNJEI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: GYNFPVIKWHESNR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: GUDHFUSYMUTOKE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1 (unknown origin) measured alphascreen assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.47, ALogP 3.28, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cn1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)n1
InChIKey: YMIOTOCLTHRZTC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): Cc1cccc(C2CC(=O)N2C2CCN(C(=O)NCc3ccc(C(=O)NO)cc3)CC2)c1
InChIKey: GCNQZOITVJFXQI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.51, ALogP 2.76, HBA 4, HBD 3, PSA 101.98, QED 0.38
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CCC)C(=O)O)c1
InChIKey: WEUOSETWFXYBRV-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 630.72, ALogP 4.51, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): COc1ccc(OCCCN(C)C(=O)c2cnc(CC(=O)c3ccc(OC)cc3)nc2)cc1
InChIKey: PMBFHRFBVLAAAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.51, ALogP 3.46, HBA 7, HBD 0, PSA 90.85, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cccc(Br)c2O)cc1
InChIKey: UWYAGYICQGCBGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 357.23, ALogP 2.41, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cc(C)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)cc1
InChIKey: OHECMJDLGGYFFW-AREMUKBSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 285.75 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.64, ALogP 4.81, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCC(=O)O
InChIKey: ZBXSBMCHIRXXKX-LXZJYRNTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.55, ALogP 0.07, HBA 8, HBD 6, PSA 188.28, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(Cl)c1
InChIKey: YHYCZFIGZSESIE-SBFWRKJZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 550.05, ALogP 1.93, HBA 8, HBD 5, PSA 160.21, QED 0.22
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3ccccc3)C[C@H]12
InChIKey: BZGBCMQYDJZLBR-IEBWSBKVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIKey: UHWWJBSCMVJFFQ-KLIQENQMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 484.99, ALogP 3.32, HBA 7, HBD 2, PSA 99.69, QED 0.65
Compound (SMILES): CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
InChIKey: ZHZFEBZMBHOQIK-WHFCDURNSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 in human PBMCs assessed as increase in INFgamma production
Measurement: EC50 = 56.43 nM (pChEMBL 7.25)
Descriptors: MW 376.4, ALogP -2.42, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1
InChIKey: JZVCVAXFWVCKGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.63, ALogP 4.21, HBA 6, HBD 2, PSA 114.2, QED 0.42
Compound (SMILES): Clc1cccc(Cn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)c1
InChIKey: PZGXOEFJHGGLCP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.89, ALogP 4.57, HBA 7, HBD 2, PSA 93.54, QED 0.39
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JCXVWMWEFKRQCE-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 610.72, ALogP 3.65, HBA 10, HBD 2, PSA 143.06, QED 0.37
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12
InChIKey: ONYASORTFKFDEA-LPHOPBHVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 343.19 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.37, ALogP 3.08, HBA 7, HBD 4, PSA 129.62, QED 0.33
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)o2)ccc1O
InChIKey: YFSGOSUWBFFDMS-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.32, ALogP 3.87, HBA 6, HBD 3, PSA 125.84, QED 0.45
Compound (SMILES): CCCCCCNC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: SUDDEGUTWQAPPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 311.39, ALogP 2.77, HBA 5, HBD 2, PSA 85.31, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HCIQMSLDYBLSJK-OLXGPMJOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2963.58
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: KWZCDSBISHDLPE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of di-arylpropionitrile by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.07, ALogP 8.46, HBA 5, HBD 2, PSA 53.18, QED 0.19
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccccc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RVRKAFDLIHFNFY-HVRVSHBKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.64, ALogP 5.69, HBA 6, HBD 2, PSA 89.13, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: UAAUNWMCDXUIJW-CMDCUOFXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3939.52
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(O)ccc3[nH]1)n2Cc1ccccc1
InChIKey: LBRZMJWEEGYHOQ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.47, ALogP 2.52, HBA 7, HBD 3, PSA 121.59, QED 0.38
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: VLHHCRXKWPFNLU-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 502.53, ALogP 3.41, HBA 9, HBD 0, PSA 92.93, QED 0.42