lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCC[C@H]3CO)CC4)nc2N1C1CCCC1
InChIKey: FBULVHVJQISAMG-JTHBVZDNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.5
Compound (SMILES): CCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1
InChIKey: HZLZEEYJSMJHJF-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 580.01, ALogP 3.22, HBA 10, HBD 2, PSA 122.83, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CC4)c23)ccc1N(C)CCN(C)C
InChIKey: LTSSAHINXFEDSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.62, ALogP 5.25, HBA 7, HBD 2, PSA 86.53, QED 0.29
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: WYBDFWCYDNHXBV-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 364.33, ALogP 2.39, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCOCC3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: DDQGHLJCQQYZHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 549.66, ALogP 3.46, HBA 9, HBD 3, PSA 124.71, QED 0.32
Compound (SMILES): COc1ccc(Cn2cncn2)nc1-c1cccc(OC(F)F)c1
InChIKey: LNXYEROJMMAIFD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.31, ALogP 3, HBA 6, HBD 0, PSA 62.06, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: VDRINRKODQYBNO-BUFLWNDTSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1698.97
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccncc4)c[nH]c3n1)CN(C)CC2
InChIKey: MUAFQZMOAIBXEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 584.71, ALogP 4.75, HBA 9, HBD 3, PSA 128.37, QED 0.24
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3ccccc3c2)nc1NN
InChIKey: IQWNQABUYZESQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 1 hr by ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 370.84, ALogP 5.38, HBA 4, HBD 2, PSA 74.73, QED 0.37
Compound (SMILES): COC(=O)c1cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(C(=O)OC)c1
InChIKey: PTQIUVLGXUYAIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 450.41, ALogP 1.88, HBA 11, HBD 2, PSA 164.46, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(C(=O)NC3CCC(=O)NC3=O)cc2)cc1Cl
InChIKey: UPQKJUKBBWRZJU-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.88, ALogP 2.51, HBA 4, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIKey: RGOOUZDKFUXEGZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.91, ALogP 4.39, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccco1
InChIKey: MVPIRFIRHBPBTQ-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 296.28, ALogP 2.78, HBA 4, HBD 1, PSA 83.11, QED 0.88
Compound (SMILES): Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2nc[nH]c2n1
InChIKey: AQFWAWXGBQPBIA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 366.3, ALogP 1.69, HBA 6, HBD 3, PSA 118.81, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5o4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: YEVNBCXKGBLWOV-GFOCRRMGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.35, ALogP 1.6, HBA 8, HBD 3, PSA 113.77, QED 0.46
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCNCC5)C4)cc3OC)c12
InChIKey: VWMDLMMMCKWONR-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 492.63, ALogP 2.98, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2cccc3ccccc23)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIKey: MUDBQYNHVYBPAR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta production measured after 18 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 542.75, ALogP 6.86, HBA 4, HBD 1, PSA 66.48, QED 0.25
Compound (SMILES): CCCCOc1ccc(C2CCC(=O)NC2=O)cc1
InChIKey: YAHLYYMAJMLQQH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.32, ALogP 2.39, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1cc(CC(=O)N2CC[C@H](Nc3ccc(-c4nc(C(F)(F)F)n(C)n4)c(C)n3)C2)cc(OC)c1
InChIKey: MWVMSUJPQOLRFG-INIZCTEOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 504.51, ALogP 3.48, HBA 8, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PXBHXXRVMRKHFO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.85, ALogP 5.18, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)cn1
InChIKey: YHYWJMRHJZANJK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1Br
InChIKey: FOUWXJZOAVNPDL-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 499.31, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CCn1cc(C(Cc2ccc(F)cc2)n2ccnc2)c2cc(Cl)ccc21
InChIKey: MWRUYFOOQCOAIU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.86, ALogP 5.48, HBA 3, HBD 0, PSA 22.75, QED 0.46
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cc(C)nc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: QTMUDNGCRXCMJY-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.6, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): CCn1cc(C)c2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c21
InChIKey: ROOVSIKPMSVLHW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.39, ALogP 3.97, HBA 5, HBD 1, PSA 78.91, QED 0.79
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-NSHDSACASA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc(Br)cc3)CC2)cc1
InChIKey: YJVDVIITONLFPF-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.42, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCN(CC(F)F)C(=O)Nc1nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: FLCPURSBXUIASE-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 530.83, ALogP 5.71, HBA 4, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cncnc3OCC(F)(F)F)n2)cc1
InChIKey: GTWJSUYVWGBQFX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 415.34, ALogP 3.08, HBA 8, HBD 2, PSA 125.71, QED 0.63
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCOCC3)nc2N1C1CCCC1
InChIKey: WDAZXJBJHQKRNA-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 549.68, ALogP 2.95, HBA 9, HBD 1, PSA 103.37, QED 0.56
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: INOTZCJVEWMWSW-PMVMPFDFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 512.65, ALogP 4.21, HBA 5, HBD 3, PSA 112.76, QED 0.46
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@H]2C[C@](C)(O)C2)c(=O)c2ccc(Br)cc12
InChIKey: AZCKQODPGQUSMD-KSMLVUNXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 408.3, ALogP 2.31, HBA 5, HBD 2, PSA 84.22, QED 0.81
Compound (SMILES): CCCCCCN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: KBMVEWMZBAAPSR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 660.93, ALogP 6.56, HBA 8, HBD 2, PSA 99.69, QED 0.16
Compound (SMILES): Cc1ccccc1Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MSCHLGBCYSJNHE-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 343.39, ALogP 0.19, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: YZWPGGNEZDAHPJ-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 61.45 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.48, ALogP 3.22, HBA 7, HBD 3, PSA 109.06, QED 0.66
Compound (SMILES): CC(C)(CO)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: CWLOWDPPGQRING-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.9, ALogP 3.93, HBA 7, HBD 2, PSA 80.04, QED 0.67
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](OC)CC2)s1
InChIKey: MMLWMSFRIBVJQT-OKILXGFUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.55, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PSOQXMJYPOPYSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 537.05, ALogP 3.65, HBA 4, HBD 2, PSA 129.58, QED 0.39
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: JWMSFDMVSCIHAH-LBAQZLPGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.61, ALogP 2.96, HBA 9, HBD 1, PSA 111.47, QED 0.47
Compound (SMILES): COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: JAYBGKYVNRILRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 335.4, ALogP 2.84, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cccc(-c4nnc(Nc5cccc(CNCCO)c5)o4)c3C)c2C)nc1
InChIKey: OMKHWQSPTFJPNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 648.77, ALogP 4.72, HBA 10, HBD 6, PSA 166.33, QED 0.09
Compound (SMILES): N#Cc1cc(C2C=C(c3ccncc3)N=N2)ccc1OC1CCCC1
InChIKey: MYOBJQWQRKBIBT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 330.39, ALogP 4.82, HBA 5, HBD 0, PSA 70.63, QED 0.81
Compound (SMILES): CCCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@@H](O)[C@@]1(C)O
InChIKey: WONHYGZKAZAWNC-KWCYVHTRSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of wildtype CFTR (unknown origin) expressed in CHO cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.34, ALogP -0.06, HBA 8, HBD 3, PSA 123.54, QED 0.72
Compound (SMILES): COc1ccc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2c1
InChIKey: PPKNDSJMLSQZAG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.64, HBA 5, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCCCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: MJLJMNMVTQVARE-PXNSSMCTSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of N-terminal nanoLuc-tagged YEATS3 in HEK293T cells co-transfected with C-terminal halo-tagged histone 3.3 incubated for 24 hrs in presence of SAHA by NanoBRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 412.58, ALogP 3.51, HBA 5, HBD 2, PSA 69.87, QED 0.79
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: FTSHJZABYZAUAG-VOTSOKGWSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.19, ALogP 3.19, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccccc4)cc(C(=O)O)cc3s2)cc1Cl
InChIKey: JOAWHQQIJKYCDK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.92, ALogP 5.68, HBA 5, HBD 3, PSA 104.31, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)c(OC)c1)C2=O
InChIKey: UAZNKMADQZLVMC-NTEUORMPSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 310.35, ALogP 3.62, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)nc3c2)cnc2c1NCCO2
InChIKey: AXFPENIHVVSKEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.56, ALogP 3.54, HBA 9, HBD 2, PSA 110.09, QED 0.45
Compound (SMILES): Cc1nc2cc(C)c(Nc3nc(=O)cc4n3C(c3ccc(F)cc3)CC4)cc2s1
InChIKey: QISIDNNDOQIBGY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 4.89, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(Nc1cn2cc(-c3ccccc3CCF)ccc2n1)[C@@H]1C[C@@H]1F
InChIKey: IAGWAZKHJMFJDT-CVEARBPZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of His-tagged recombinant human c-Abl/ABL measured after 30 mins by ADP-GloTM assay
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 341.36, ALogP 3.81, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2c1ccc1ccccc21
InChIKey: HFCLZIJGNOFDCH-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5cc(F)cc(F)c5)cc4)c3c2)cc1
InChIKey: HPHLEIICWYTNAI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.58, ALogP 6.32, HBA 4, HBD 2, PSA 62.19, QED 0.27
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(C(=O)O)ccc3n2Cc2ccc(S(C)(=O)=O)cc2)c(Cl)c1Cl
InChIKey: PJVABVJHVGDBNT-ROMGYVFFSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 538.43, ALogP 4.54, HBA 6, HBD 2, PSA 121.59, QED 0.39
Compound (SMILES): N#Cc1ccc(N(CSc2cccc(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: ZAPFSNDTFIHOKP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3.899 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.46, ALogP 1.75, HBA 9, HBD 1, PSA 127.13, QED 0.47
Compound (SMILES): O=C1CCC(CSc2ccccc2)C(=O)N1
InChIKey: UGQNTSHUUBOKQL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 235.31, ALogP 1.83, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(NCc1cn2cc(CN3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: IRXUUNPGEURTBW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 69.07 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.49, ALogP 2.26, HBA 7, HBD 1, PSA 84.01, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2ncc3c(Nc4cc(C)[nH]n4)nc(NCc4ccc(Cl)c(C(=O)Nc5cc(F)ccc5F)c4)nc32)CC1
InChIKey: IYHJCLOZCBCODN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 635.08, ALogP 5.58, HBA 9, HBD 4, PSA 145.75, QED 0.17
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCC(O)CC3)CC4)nc2N1C1CCCC1
InChIKey: FRIZQAUPYMDOBS-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.52
Compound (SMILES): NCc1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: RONPEBQREPGYNA-VCJYYBTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.61, ALogP 5.49, HBA 3, HBD 3, PSA 72.08, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: IDAWUBHAXHSANV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.42, ALogP 1.74, HBA 6, HBD 2, PSA 110.52, QED 0.6
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SKIFOJYEVRCUQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7682 nM (pChEMBL 5.119999885559082)
Descriptors: MW 523.52, ALogP 4.67, HBA 5, HBD 2, PSA 90.56, QED 0.38
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1F
InChIKey: GPMIDAJBNASIGC-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 364.38, ALogP 3.41, HBA 4, HBD 3, PSA 89.7, QED 0.52
Compound (SMILES): CCOC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: GIXSBYNBAZTHAW-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.56, ALogP 4.1, HBA 6, HBD 1, PSA 83.58, QED 0.65
Compound (SMILES): Nc1ccc(NC2CCC(=O)NC2=O)cc1
InChIKey: OLKPBBFWKKDULV-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 0.49, HBA 4, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2cscn2)cc1
InChIKey: MMVYFKOXPPRVNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(F)ccc3OCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: GYDVYNLGPVNMIL-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.29, ALogP 2.06, HBA 5, HBD 4, PSA 128.3, QED 0.51
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccc(F)cc3)nc21
InChIKey: VYLGVBKWPKKCDB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C#CCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: WOHIREHMRHRXMA-IMIIHFCZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.61, ALogP 0.37, HBA 11, HBD 3, PSA 147.79, QED 0.3
Compound (SMILES): O=C1NC(N[C@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-GSHXUFRSSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12
InChIKey: QDSWAJAWMUNOFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.38, ALogP 3.15, HBA 3, HBD 3, PSA 74.35, QED 0.67
Compound (SMILES): C[C@@H](Nc1ccc(-c2cnsc2)cn1)c1ccc(F)cc1
InChIKey: UOYVNAFPQVOHLU-LLVKDONJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.37, ALogP 4.52, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(OCCc2ccc[n+]([O-])c2)cc(C)c1Cl
InChIKey: MWMVAKGHRISZLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 277.75, ALogP 3.21, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): CNc1cc(-c2ccc(=O)n(C)c2)nc(NCc2cccc3ccccc23)n1
InChIKey: UXPNKYBUPZELBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4BD1 (44 to 168 residues) expressed in Escherichia coli BL23 (DE3) by fluorescence polarization analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.44, ALogP 3.65, HBA 6, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): CC(C)C(=O)n1[se]c2ccccc2c1=O
InChIKey: HASQAVMKGVOUGF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.17
Compound (SMILES): CNc1nc(OCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: UTRFNWVSSIAVOX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 348.45, ALogP 3.72, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCc5ccccn5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: KJWLTPNTANOGFD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 499.56, ALogP 6.33, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4cc(OC)ccc4OC)c3)n2)cc1
InChIKey: KBVUBIPTDPPWKL-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.47, ALogP 4.45, HBA 8, HBD 1, PSA 104.94, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: VGUFUQKJRYXNDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 415.52, ALogP 1.81, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): Cn1ncc2c(N3CCCC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: ZHLCEXDKOVDMPR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.43, ALogP 2.08, HBA 7, HBD 2, PSA 84.89, QED 0.74
Compound (SMILES): Oc1cc(OCc2ccccc2)ccc1CNc1ccccc1
InChIKey: FURCUGAFSIGTKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 305.38, ALogP 4.58, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): CCc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1
InChIKey: NRPUHTYLMATCLJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.44, ALogP 3.73, HBA 6, HBD 1, PSA 77, QED 0.76
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3o1)cn2C/C=C\CP(=O)(O)O
InChIKey: FBIVWZVSDHRDAZ-UPHRSURJSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.8, ALogP 1.78, HBA 6, HBD 4, PSA 151.25, QED 0.2
Compound (SMILES): Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)n1
InChIKey: UAXHBMCGPSLIOG-VKPQGXNBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.04, ALogP 3.69, HBA 7, HBD 2, PSA 92.51, QED 0.54
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(c(-c4cccc(C#N)c4)c4c2CCC4)CCC3)c1
InChIKey: GBJWMJWXQCHFKJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 505.6, ALogP 4.53, HBA 6, HBD 3, PSA 132.43, QED 0.47
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: QPLQAMVXCDXOBY-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.68, ALogP 4.17, HBA 10, HBD 2, PSA 153.1, QED 0.21
Compound (SMILES): O=C1NC(NC[C@@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-MVMZHWFQSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCCc1scc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: KUBOQSZSJIRZFQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.55, ALogP 4.96, HBA 5, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCc3ccccc3Cl)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: WWIMGROBCXMNMC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.37, ALogP 4.62, HBA 7, HBD 1, PSA 98.98, QED 0.34
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1
InChIKey: CRZXYCJOVDIWGP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 410.45, ALogP 2.72, HBA 7, HBD 2, PSA 92.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCOCCCCOCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GKWAEUZSLYSKBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 563.76, ALogP 3.38, HBA 6, HBD 3, PSA 136.82, QED 0.25
Compound (SMILES): O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3Cl)cc12
InChIKey: AQULKWXHUZCFRK-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.81, ALogP 6.03, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): N#Cc1cc(N2CCCC2)cc2c(=O)[nH]cnc12
InChIKey: GTXHYXKCAJYGIL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.27, ALogP 1.39, HBA 4, HBD 1, PSA 72.78, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GSMWKCNJGUDWLS-LOJIKDBNSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3466.98
Compound (SMILES): Cc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: INZQJNWLTKAVFW-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.47, ALogP 2.99, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: XLFOUQKSTIJXDV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity at NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.48, ALogP 2.39, HBA 6, HBD 3, PSA 121.53, QED 0.72