lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NC(C)(C)C(=O)NCCN(C)C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: FPNUABZHEVYZEW-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JJ09
Assay: Inhibition of rat NaPi2b
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 969.62, ALogP 8.41, HBA 10, HBD 3, PSA 148.98, QED 0.07
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)ccn4)ncc3F)cc2n1C(C)C
InChIKey: CLVKLHYQSCMHQX-QPHCHLROSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 658.78, ALogP 6.07, HBA 12, HBD 2, PSA 132.79, QED 0.21
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
InChIKey: YWYMVVYXLDZWNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 516.69, ALogP 5.35, HBA 8, HBD 1, PSA 103.18, QED 0.34
Compound (SMILES): CCn1c(=O)n(CC2CCOCC2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC3CCOCC3)c(=O)n4CC)nc21
InChIKey: GEYPZCRKECPUOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (118 to 399 aa) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 618.74, ALogP 1.78, HBA 14, HBD 2, PSA 163.82, QED 0.26
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)ccc5c4OCO5)c(Cl)cc32)C1
InChIKey: XGOCTGCGXRJDQF-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK level incubation for 2 to 4 hrs by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 626.47, ALogP 4.81, HBA 9, HBD 0, PSA 108.55, QED 0.22
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: USZIYHBAIMRHPX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.54, ALogP 4.93, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)c3ccc4c(c3)[nH]c3c(NC(=O)C5CC5)nccc34)CC2)cc1
InChIKey: UVTDQJDUEXMZIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 4.77, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: JEFUTBWRCLLDDI-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 415.51, ALogP 4.13, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): CN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: AXYBMFSIFBATAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 165.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.38, ALogP 2.04, HBA 5, HBD 1, PSA 68.36, QED 0.89
Compound (SMILES): CN1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(Cl)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: AZBYYJBVFCNCFE-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 451.91, ALogP 2.62, HBA 6, HBD 2, PSA 86.27, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(CO)c3)c2)CC1
InChIKey: CUXBFNJFQTVSRP-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 634.8, ALogP 3.11, HBA 6, HBD 6, PSA 177.71, QED 0.15
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1
InChIKey: IKVHDDZQOIVFJG-LRQVYLBJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 451.5, ALogP 2.88, HBA 7, HBD 1, PSA 74.61, QED 0.64
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: CRXLTFMRKJYPQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 459.5, ALogP 1.73, HBA 8, HBD 0, PSA 107.28, QED 0.53
Compound (SMILES): Nc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: FXATXTAURCWAQS-KQQPGTQMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1096.38
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: SJMJEVKDYIICJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.44, ALogP 3.96, HBA 4, HBD 0, PSA 30.03, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: VSFYHXIMMJUORB-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 276.3, ALogP 2.92, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C1OC(c2ccccc2)(c2cccs2)CC(O)=C1Sc1ccccc1Cl
InChIKey: GOYWYHUHIBRQJS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nonc2c1
InChIKey: HJFIHLVMXKWFPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 253.26, ALogP 2.15, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): COc1c(C)cnc(CON)c1C
InChIKey: LAMUDNULUYKBGM-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 182.22, ALogP 1.1, HBA 4, HBD 1, PSA 57.37, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ncc4ccccn34)CC2)c1
InChIKey: RVPIRBSAJDVEMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 389.42, ALogP 4.53, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIKey: ZLNDQNMJQAFLDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 684.58, ALogP 4.89, HBA 12, HBD 2, PSA 122.04, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CO)cc3)c2)CC1
InChIKey: GEFPGKFCGQRFNV-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 634.8, ALogP 3.11, HBA 6, HBD 6, PSA 177.71, QED 0.15
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cn1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ROQOAJYHTWWMSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.37, ALogP 2.36, HBA 5, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccc(F)cn4)nnn23)cc1
InChIKey: KBQGPFZOQCYGRT-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 2.57, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: AOCQTKJNMPPTJU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: LWGDXGIKDSEBGF-JDGBCZCZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 615.71, ALogP 0.56, HBA 8, HBD 5, PSA 183.24, QED 0.23
Compound (SMILES): COc1ccc2nc(S/C(=N/Nc3ccc(S(N)(=O)=O)cc3)C(C)=O)n(-c3ccccc3)c(=O)c2c1
InChIKey: BVARBFAMAYFCMT-XAYXJRQQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.6, ALogP 3.15, HBA 10, HBD 2, PSA 145.74, QED 0.12
Compound (SMILES): CC1(COc2ccnc(C#Cc3ccc4c5c(oc4c3)C(C)(C)c3cc(OCCN4CCOCC4)ccc3C5=O)c2)CC1
InChIKey: WDZMQMMLPZNCPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 576.69, ALogP 5.99, HBA 7, HBD 0, PSA 74.03, QED 0.25
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1
InChIKey: NWQYHNJNDPEQRD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.42, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LUEQIDIGIGWGLR-YNSGVOSJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 7289 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
InChIKey: VSADFXZBXNTHOQ-IYARVYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.49, ALogP 2.98, HBA 6, HBD 2, PSA 101.09, QED 0.54
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-KWRBWPEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Fc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIKey: LZCHNGQQCCVPJH-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.41, ALogP 4.54, HBA 6, HBD 1, PSA 71.34, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(NC(=O)CC[C@H](N)C(=O)O)ccc3[nH]1)n2Cc1ccccc1
InChIKey: XIOGIICTCSCBAE-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 548.59, ALogP 1.63, HBA 10, HBD 5, PSA 193.78, QED 0.18
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIKey: ZVHTWRPQYTXGOD-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.47, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1
InChIKey: OWQHBVSXSFUITK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.33, ALogP 3.59, HBA 5, HBD 1, PSA 73.39, QED 0.84
Compound (SMILES): COc1cccc([C@]2(CO)NC[C@@H](O)[C@@H]2O)c1
InChIKey: BPGFCZZNEXHQIZ-WOPDTQHZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.27, ALogP -0.79, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): FC1CCN(C2(CNCc3c[nH]c4ccccc34)COC2)C1
InChIKey: IDUVUKDKWKZVTH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.38, ALogP 2.07, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LYJZLHNLQROYAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.52, ALogP 4.32, HBA 4, HBD 2, PSA 101.73, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): Fc1ccc(CN2C[C@@H]3OCc4c(-c5ccccn5)nnn4[C@H]3C2)cc1
InChIKey: RNAQNXQYZLMIPH-WMZOPIPTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: VINBNLJQGNXIFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): Nc1ncc(-c2cnn(CC3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: JDYMCSKANXEKMK-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.55, ALogP 2.86, HBA 6, HBD 2, PSA 89.07, QED 0.81
Compound (SMILES): CC(c1ccccc1)N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: QZSLGOLLSXTNGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 402.54, ALogP 5.19, HBA 3, HBD 0, PSA 36.69, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: RWKDELNCCMATRB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)cnc1N)C(F)(F)F
InChIKey: YSTJJKLEFLYIHU-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 487.5, ALogP 1, HBA 8, HBD 3, PSA 138.51, QED 0.55
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCc3ccc(CCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HBTYNJANUCODBD-LJJXTENRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.92, ALogP 6.29, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: XBXWXSOYJFFYSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.46, ALogP 1.99, HBA 5, HBD 3, PSA 118.36, QED 0.32
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2ccccc2Br)CC1
InChIKey: JIUWJJGIGSQSMW-IRXDYDNUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 371.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.3, ALogP 2.52, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: IQKHBHIGPXHUDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.97, ALogP 3.87, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: WNWGHNNOTRTXOM-WFXMLNOXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.52, ALogP 2.14, HBA 9, HBD 2, PSA 138.58, QED 0.54
Compound (SMILES): Fc1cccc2[nH]cc(CNCC3(N4CCCC4)COC3)c12
InChIKey: IJFDTICXPFUHIZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): C=C1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
InChIKey: QQXUEEWYLMXZLY-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.91, ALogP 3.79, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(CC3CC3)n(CC(C)O)c12
InChIKey: HGORXRZAOFDNFH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 354.41, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.68
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(Cl)ccc1Cl)B(O)O
InChIKey: JOKMTZUICRESFP-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.15
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Cl)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: SVYCGAZFWIFVEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.84, ALogP 5.83, HBA 6, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCc3ccccc3)c(=O)c2cc1OC
InChIKey: OTYRMXHYDGZOQY-RMKNXTFCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteosome beta2c subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 2.89, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): COc1ccc([SeH])cc1
InChIKey: UHDBBZWYJXGYNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 187.1
Compound (SMILES): O=C1CN(C(=O)COc2ccc3cc(Oc4ccccn4)ccc3n2)CCN1
InChIKey: KZESOMREVWMTCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.39, ALogP 1.76, HBA 6, HBD 1, PSA 93.65, QED 0.73
Compound (SMILES): CC(C)(C)n1cc(-c2cncc3ccccc23)c2c(N)ncnc21
InChIKey: WWCBRVQDHYFJEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(n5cncn5)CC4)cc3)n2)cc1
InChIKey: CHYGCIUZUYLHGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.55, ALogP 3.57, HBA 9, HBD 2, PSA 124.65, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(N)c(OCCCCCCC(=O)NO)c3)c2n1
InChIKey: NJQFOUVHOGXLPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.51, ALogP 3.13, HBA 10, HBD 4, PSA 167.34, QED 0.11
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: RBWMYPKAPIYTJQ-VMBFOHBNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 511.5, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): c1ccc2c(c1)[nH]c1c(NC3CCCCC3)ncnc12
InChIKey: SVDCFDHUJJDEPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cell membrane vesicles using phospholipase C-gamma-1 as substrate incubated for 10 mins by scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.35, ALogP 3.86, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cnn(CC[C@@H](CC(=O)NC2CCC2)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)c1
InChIKey: GKLXHNZFGVXVQK-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 556.63, ALogP 5.44, HBA 6, HBD 2, PSA 93.84, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)cccc3Cl)cc12
InChIKey: AFENROLNCSCKJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.36, ALogP 6.88, HBA 4, HBD 3, PSA 79.04, QED 0.26
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: VYIXDWVMGJFRGR-GIDUJCDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 42760 nM (pChEMBL 4.369999885559082)
Descriptors: MW 305.31, ALogP 1.52, HBA 5, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NC1CCNCC1
InChIKey: GMZMVCYZYLZODS-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 417.47, ALogP 2.06, HBA 6, HBD 4, PSA 103.85, QED 0.45
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(Cl)c3OC)ncc2Cl)c2ccccc21
InChIKey: MXPPGVGOZAUEJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 658.66, ALogP 5.57, HBA 10, HBD 1, PSA 95.83, QED 0.26
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: JWLXOHUMYJGZPC-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 BL21 (DE3) using QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 27.95 nM (pChEMBL 7.550000190734863)
Descriptors: MW 319.18
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2CCCCOc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cn1
InChIKey: XRNVFDRPLFAKMK-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.75, ALogP 2.44, HBA 7, HBD 3, PSA 134.66, QED 0.37
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIKey: GWRCLKVKZRBZJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 481.57, ALogP 5.57, HBA 5, HBD 0, PSA 45.67, QED 0.28
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCNS(=O)(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: PATAFNKRVMWVGP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 79.54 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.5, ALogP 2.75, HBA 8, HBD 4, PSA 169.16, QED 0.09
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCOCC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: NMLNFZDWCDBUBQ-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.46, ALogP 4.4, HBA 7, HBD 1, PSA 69.27, QED 0.51
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4OC)nc4ccc(OC)cc34)ccc21
InChIKey: SZJMHEQYISDBQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.61, ALogP 4.79, HBA 7, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: GWYBHSOQKSQRCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 415.54, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 4.16, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): COc1ccc(/C=N\NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: APZISZYJCCWFPT-BOPFTXTBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.4, ALogP 2.25, HBA 5, HBD 2, PSA 96.86, QED 0.64
Compound (SMILES): CNC(=O)c1nc2c(Nc3ccc(F)cc3OC(C)C)ncnc2s1
InChIKey: DPFZKILBVWKIDP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.4, ALogP 3.12, HBA 7, HBD 2, PSA 89.03, QED 0.73
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3ccc(Br)cc3nc21
InChIKey: JJCCADQSMGTNJK-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: WEKWZFVXOLQEJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 549.67, ALogP 6.41, HBA 6, HBD 2, PSA 94.82, QED 0.15
Compound (SMILES): CNc1cc(-c2ccccn2)nc(NC2CCCCC2)n1
InChIKey: AIWRGGBJTVUXNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 283.38, ALogP 3.32, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: JOKCRKMFYMCFKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 44.96 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.56, ALogP 5.02, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)CC(F)(F)F)CC4)n2n1)C1CC1
InChIKey: IZUPGSOTNUPIIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.5, ALogP 4.3, HBA 5, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: GRNMDJLPDDZBNK-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.38, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: QPZMJIYSFXPVDH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.45, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2Br)n(C2CCS(=O)(=O)C2)n1
InChIKey: NYDHJTVEGWYCOP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.31, ALogP 2.33, HBA 6, HBD 1, PSA 90.29, QED 0.79
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as reduction in H3K36me3 incubated for 3 days by in-cell western assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Cl
InChIKey: WTXAWYQFJIVQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): CC1(C)COc2ncccc2C1=O
InChIKey: YKQCKQMOYBXQBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.2, ALogP 1.68, HBA 3, HBD 0, PSA 39.19, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(O)CC2)C3=O)cc1
InChIKey: GMVCGHNKICTUFJ-MDMXATFFSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.58, ALogP 3.62, HBA 5, HBD 2, PSA 82.69, QED 0.77
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(NC5(C)CC5)c5c(=O)n(-c6cn(C)nn6)ccc5n4)cn3)C2)C1
InChIKey: IUDOKPJBZNRNCM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.57, ALogP 2.08, HBA 12, HBD 2, PSA 123.61, QED 0.42