lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: ZAZABNIPHQNPKB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.34, ALogP 2.55, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OC3CN(C(=O)C4CC4)C3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: MYGOQAOTLYDFSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 472.52, ALogP 1.37, HBA 7, HBD 2, PSA 126.93, QED 0.62
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4ccccc4)C2O3)cc1
InChIKey: FBNIQANOMUQHTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1823.53 nM (pChEMBL 5.739999771118164)
Descriptors: MW 672.72, ALogP 6.61, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: OAOMAHMBSFTYHQ-XECVZFJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.15, ALogP 6.63, HBA 4, HBD 4, PSA 95.83, QED 0.13
Compound (SMILES): COc1cc2c(cc1C(=O)Nc1cc(C(C)(C)C)[nH]n1)CCCCC2
InChIKey: RJPHQVZPMTYXHE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 4.24, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc3occ(CNCCCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: AHGMJGVIAVWRQV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.53, ALogP 5.78, HBA 4, HBD 2, PSA 74.98, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: YZRYFNIKUFKPIC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.37, ALogP 3.96, HBA 4, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): COc1cc(OC)c(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)c(OC)c1
InChIKey: PEDFUAOXMJIRNE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 499.52, ALogP 7.01, HBA 6, HBD 1, PSA 65.5, QED 0.26
Compound (SMILES): Cc1nn(C)cc1-c1cc(F)c(CN2Cc3cnn(CC4CCCO4)c3C2=O)c(F)c1
InChIKey: OLQTXXVOIDWOGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 427.46, ALogP 3.21, HBA 6, HBD 0, PSA 65.18, QED 0.63
Compound (SMILES): Cc1cccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c1
InChIKey: LJHVMDYVNLXEPA-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.37, ALogP 1.98, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)sc2c1
InChIKey: LUYOTEBFELJFAE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 569.58, ALogP 7.76, HBA 6, HBD 1, PSA 79.46, QED 0.25
Compound (SMILES): Cc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)s1
InChIKey: VDZNZFZOXXXJPD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.9, ALogP 3.88, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC(=O)Nc2cc(Cl)ccc2OC)c1
InChIKey: OBQXUGIKVLVKAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 506.94, ALogP 6.38, HBA 6, HBD 2, PSA 95.12, QED 0.3
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(NCC2CCCCC2)cc1)c1ncc(CO)s1
InChIKey: GEASQYSIIGFGHY-GOSISDBHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 388.54, ALogP 3.06, HBA 6, HBD 4, PSA 100.27, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NC(C)C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: FYVUXNWOWDKKCJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.1, ALogP 6.85, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: FDZZTBAHBJUANF-AJQTZOPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 520.72, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): COc1cc(NC(=O)[C@H](N)C2CCCCC2)ccc1-c1cnco1
InChIKey: FMSWTTBYAYHETJ-QGZVFWFLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 329.4, ALogP 3.2, HBA 5, HBD 2, PSA 90.38, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccccc21
InChIKey: HZNAUNXYJPJPMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 315.37, ALogP 1.37, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): COC(=O)c1ccc(COc2ccc(Cl)cc2Cl)s1
InChIKey: UZICZLQDUKGIOO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.19, ALogP 4.42, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
InChIKey: FETZYPWNWKOVLS-ZDUSSCGKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 360.27, ALogP 3.16, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2ccco2)cc1Cl
InChIKey: FUWZCWMFPOSICA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 70480 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.81, ALogP 1.63, HBA 7, HBD 3, PSA 125.8, QED 0.6
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Br)cc1F
InChIKey: WRUFARVNZZTYCS-NBVRZTHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 347.23, ALogP 3.08, HBA 4, HBD 1, PSA 56.84, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: UGMXIWNBHFPXSF-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.6, ALogP 4.22, HBA 7, HBD 1, PSA 92.2, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIKey: FRBGIZZDIAVFAN-LSCFUAHRSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.45, ALogP 0.66, HBA 10, HBD 4, PSA 156.61, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)nc1
InChIKey: PGCXGBWVFHQCIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 523.66, ALogP 4.03, HBA 7, HBD 1, PSA 97.83, QED 0.43
Compound (SMILES): Cn1cc(Cc2cccc(F)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: NVFOMYRKSZVYGO-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 317.75, ALogP 2.84, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cn1cnc2ccc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)cc21
InChIKey: VYEMYSAPQYFLBU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: BWHZQDUWRBPLIN-VFCIBZHASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 658.75, ALogP 5.44, HBA 7, HBD 2, PSA 120.03, QED 0.18
Compound (SMILES): COc1ccc(CN2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(OC)c1
InChIKey: KUXGMLPREIKZQY-CGHJUBPDSA-N
Target: Protein Wiz (SINGLE PROTEIN), Homo sapiens
UniProt: O95785
Assay: Induction of HiBit-tagged WIZ protein degradation expressed in HEK293T cells assessed as reduction in WIZ protein level incubated for 18 hrs by luminescence based assay
Measurement: AC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 507.59, ALogP 2.9, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): O=C(NCc1cccc(CN2CCC2)c1)c1ccc2nncn2c1
InChIKey: LVYVSIPFHBADQP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.38, ALogP 1.86, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1ccccc1
InChIKey: UCEJVJFDKNVXDE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 346.43, ALogP 3.91, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
InChIKey: DPNHZGPOIOCMPM-XWRDYELXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 594.61, ALogP 4.86, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccccc7F)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZRYWKKNTCFSGRM-FQCWWPTNSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 1018.27
Compound (SMILES): COc1cnc(Oc2ccc(-c3nnn(C[C@H](N)CC(=O)O)n3)cc2)nc1
InChIKey: ZBZMVFMJBAUXKB-LLVKDONJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.36, ALogP 0.73, HBA 10, HBD 2, PSA 151.16, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccccc5C(F)(F)F)s4)cnc3c2)cc1
InChIKey: MQZPSEBMVYGJRP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 498.55, ALogP 6.82, HBA 5, HBD 0, PSA 51.44, QED 0.27
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)[nH]c23)CC1
InChIKey: KCKZCLBAGLSDHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 503.51, ALogP 4.23, HBA 5, HBD 2, PSA 105.72, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(CC4CCCO4)CC3)c(O)cc(O)c12
InChIKey: OOEABJDNSYFTIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.51, ALogP 2.87, HBA 8, HBD 3, PSA 106.61, QED 0.54
Compound (SMILES): COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1
InChIKey: BYSOWZJJIJXMCF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: WHCSPEJJPAHNND-GOTSBHOMSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.57, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=CO
InChIKey: WQXOMPNJSBHBJQ-DFQHDRSWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 340.42, ALogP 4.88, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OC(COc1ccccc1)Cn1ccnc1
InChIKey: KKAQFXMPPDANDQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19A measured every 1 min for 60 mins by flourimetric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.82, ALogP 4.23, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): COc1cc(-c2ccc3[nH]cc(C(=O)NC4CCNCC4)c3c2)cc(OC)c1OC
InChIKey: BFVZVLRRWNCVRE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.49, ALogP 3.34, HBA 5, HBD 3, PSA 84.61, QED 0.58
Compound (SMILES): NC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: OTDAVQICJQMEMA-BQYQJAHWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 274.32, ALogP 3.4, HBA 2, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(CNc3cccc(F)c3)nc21
InChIKey: ABEDOENBIFRRGQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.37, ALogP 2.87, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CCc3c(C)nc4oc(-c5ccc(Cl)cc5)nn4c3=O)CC2)cc1
InChIKey: BUBLYHKCONKUCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.97, ALogP 3.68, HBA 8, HBD 0, PSA 76.11, QED 0.42
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N
InChIKey: LGIHMFDYIKUOSS-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.55, ALogP 2.4, HBA 7, HBD 3, PSA 149.23, QED 0.37
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(COCc3ccccc3)cc2)n1
InChIKey: UUJRINRJMOENDZ-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.41, ALogP 1.86, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: RAHLFFATAXQYLX-KGEGTTRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1791.34
Compound (SMILES): Cc1c(Cc2nc3ccccc3o2)c[nH]c1C(=O)NC1CC1
InChIKey: CHLOQQAFWFCTLD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 2.95, HBA 3, HBD 2, PSA 70.92, QED 0.78
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ccc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: ZJUBPTNPMCNHDA-FQEVSTJZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 602.06, ALogP 5.36, HBA 3, HBD 2, PSA 88.75, QED 0.42
Compound (SMILES): Cc1c(C(=O)N(C)C)oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc12
InChIKey: TVSOPTJECAPSDL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.18, HBA 6, HBD 1, PSA 84.15, QED 0.54
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Cl)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: ZUFZAAGIXIUNOA-BNQFTCSMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.94, ALogP 3.17, HBA 8, HBD 3, PSA 119.31, QED 0.42
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(N(C)C)n(CC3CCOCC3)c12
InChIKey: HCEZPGCCFZDDQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as probe substrate incubated for 15 to 60 mins by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 4.36, HBA 8, HBD 0, PSA 78.44, QED 0.46
Compound (SMILES): Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: YSYKQJKQKIDWAL-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(CC(C)C)cc1
InChIKey: LJDQOTIHOMBSAP-NJZGUUJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 673.92, ALogP 3.7, HBA 8, HBD 7, PSA 182.88, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-CUPIEXAXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(SC)sc2c1
InChIKey: LEECFTLKYBWOCK-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.93, ALogP 4.48, HBA 6, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1cc(Cl)ncc12.[Na+]
InChIKey: PSDIYGDATFEDLQ-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.57, ALogP 4.5, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: VOGBRQUNKLLWPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.6, ALogP 5.13, HBA 7, HBD 1, PSA 86.63, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnn2ccccc12
InChIKey: SYMFIVJOCIHNBK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.4, ALogP 4.56, HBA 5, HBD 2, PSA 88.39, QED 0.49
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(C)C)n1)CN(C)CC2
InChIKey: RQUSLJIIYKFTDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 460.58, ALogP 4.36, HBA 7, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-n3cnnn3)c2)oc2ccccc12
InChIKey: GEZPWOZMOXKRRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 319.32, ALogP 2.97, HBA 6, HBD 1, PSA 85.84, QED 0.63
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(C3CC3)cc2)o1
InChIKey: VUMTXYYRZQPYQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.41, ALogP 3.9, HBA 6, HBD 0, PSA 59.46, QED 0.55
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: XPECLEXKOOGLCU-CPCREDONSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 627.79, ALogP 3.9, HBA 6, HBD 5, PSA 165.64, QED 0.15
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1
InChIKey: HPAQZIMCOCMLHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 487.61, ALogP 5.1, HBA 5, HBD 1, PSA 68.06, QED 0.36
Compound (SMILES): C#CCN1C(=O)C(C(=O)NCc2ccccc2)(N2CCC2=O)c2ccccc21
InChIKey: QILRWZMLQSKQFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 1.41, HBA 3, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: HOGGTKPOURHLCC-BQYQJAHWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 869.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.39, ALogP 3.51, HBA 3, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N2CCCCC2)cc1
InChIKey: FXITUARNFZMFHG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.58, ALogP 6.18, HBA 4, HBD 0, PSA 59.75, QED 0.28
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)cc1F
InChIKey: DYCBGACSHAOWAG-YFUYRHFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: LMXZAHWOXLADSH-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: BGGZRXBHDUAVMK-PXLXIMEGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 543.75, ALogP 6.88, HBA 6, HBD 1, PSA 56.25, QED 0.12
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: WXRXZJOVLMBRSB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 14.39 nM (pChEMBL 7.840000152587891)
Descriptors: MW 827.9, ALogP 4.13, HBA 13, HBD 4, PSA 231.11, QED 0.09
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC(COc3ccc(F)cc3Cl)C1)C2
InChIKey: XUVLAKIBROLTHA-BRALGJKDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.82, ALogP 2.6, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCCCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: KDVIDLHMDUXIPY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 439.56, ALogP 6.49, HBA 5, HBD 1, PSA 74.17, QED 0.36
Compound (SMILES): NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WLEBHKBPXJIRBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 532.69, ALogP 2.9, HBA 6, HBD 2, PSA 102.22, QED 0.54
Compound (SMILES): O=C(O)c1ccc2oc3ccc(Cl)cc3c(=O)c2c1
InChIKey: VQTMHJSUIGMOLT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): O=C(O)C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
InChIKey: LIXVAAVBZMDXCB-FMIVXFBMSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.36, ALogP 4.02, HBA 4, HBD 2, PSA 70.42, QED 0.76
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1C(N)=O
InChIKey: NSPCSJPGLMJDCZ-MGCOHNPYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 293.37, ALogP 1.11, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CCCO3)c[nH]c2c1
InChIKey: CFYFZTUTGVRVPN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 318.38, ALogP 3.76, HBA 4, HBD 1, PSA 55.73, QED 0.63
Compound (SMILES): O=C(NCc1ccc(CNc2nc(F)ccc2F)cc1)c1ccc2nncn2c1
InChIKey: WCEQKLJWPGILSP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.39, ALogP 2.94, HBA 6, HBD 2, PSA 84.21, QED 0.49
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(OC)c23)n[nH]1
InChIKey: GHDFCDSHKKEZJV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.89, ALogP 4.93, HBA 6, HBD 3, PSA 87.75, QED 0.4
Compound (SMILES): Cc1c(C(=O)NC2CC2)[nH]c(Cl)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: RIOBHXPAWOENNC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.76, ALogP 3.87, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCS(N)(=O)=O
InChIKey: HPDMRPQONKGFDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6428.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 234.24, ALogP -0.61, HBA 6, HBD 1, PSA 121.12, QED 0.55
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3ccc(cc3C1)-c1ccnc3ccc-2cc13
InChIKey: AZNXDDUMHYOLFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 548.62, ALogP 5.29, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: ATBUIESAGWERGG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 2074 nM (pChEMBL 5.679999828338623)
Descriptors: MW 549.71, ALogP 3.03, HBA 10, HBD 2, PSA 109.83, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIKey: NKFDSEDBYUIPLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 495.97, ALogP 3.7, HBA 8, HBD 5, PSA 131.51, QED 0.25
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NO)cc2)c2ccc(F)cc21
InChIKey: MLSIYEUXIKUUSS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.39, ALogP 3.63, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: HOBAQIGXJTWJIG-SDHOMARFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.58, ALogP 5.6, HBA 5, HBD 1, PSA 47.28, QED 0.6
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6CCC[C@@H]65)n4c3c2)c1
InChIKey: MQXVMMLHAWPDPI-QWHZDKJVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.4, ALogP 4.79, HBA 5, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QNTJQVZVZCGYKL-QWXSGBELSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 613.74, ALogP 6.39, HBA 6, HBD 2, PSA 114.04, QED 0.28
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: LMUMLYVXRLBQRQ-SDHOMARFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.58, ALogP 5.9, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): O=C(OC1CC1)N1CCc2cc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: MKRAOPIUCCGVMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.45, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cn1nccc1-c1c(-c2cccc(C#N)c2F)nc(N)c2nn(Cc3ccccn3)nc12
InChIKey: WDIMPXNTABEEDG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in HEK293 cells assessed as reduction in NECA-stimulated cAMP accumulation preincubated for 30 mins followed by NECA stimulation for 60 mins by FRET assay
Measurement: EC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 425.43, ALogP 2.93, HBA 9, HBD 1, PSA 124.12, QED 0.47
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4c(F)cc(F)cc43)C[C@@H]21
InChIKey: BEYUSXVOFZUXLC-PXFYCIBDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2cnc(N3CCN(CC4CC4)CC3)cc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: CWOPVAGVHOYUSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34