lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(OCC3CC3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: XDAJONDZRAPFIL-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Rat P2X3 Receptor Inhibition RSA Assay: Rat P2X3 receptor gene (GenBank accession number NM_031075) was expressed in C6BU-1 cell. The cells stably expressing rat P2X3 were seeded in a 96-well microtiter plate at a :concentration of 8000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. In transiently expressing system, the C6BU-1 cells were seeded in a 96-well microtiter plate at a concentration of 2500 cells/well and cultured in the medium for one day at 37° C. under 5% carbon dioxide atmosphere. The plasmid was transfected into the cells using transfection reagent FuGENE6 (Roche). The transfected cells were cultured in the medium for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (pH 7.5) containing 20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 10% BSA, and 0.08% Pluronic F-127, and incubated at 37° C. under 5% carbon dioxide atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 40 μL of this buffer. The plate was placed in High-Throughput Screening System FDSS 3000 (Hamamatsu Photonics K.K.). Measurement of fluorescence intensity by FDSS 3000 was started, and 40 μL of DMSO solutions containing 1% RSA (final concentrations) and different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.0 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 50 nM ATP solution (50 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 3 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement. The 50% inhibitory concentration (IC50) was calculated under the assumption that the specific maximum fluorescence intensity without test compound is 0% inhibition and that the specific maximum fluorescence intensity when the dilution buffer was added in place of ATP solution is 100% inhibition, to evaluate the inhibitory activity of the test compound. FDSS software (Hamamatsu Photonics K.K.) was used for calculation of the specific maximum fluorescence intensity. IC50 was calculated using Microsoft Excel (Microsoft Corporation) and XLfit (idbs Ltd.).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.94, ALogP 2.78, HBA 7, HBD 2, PSA 118.68, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: RGLZPTRZNQQHLC-CUVWMZJTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1076.27
Compound (SMILES): CC(C)N(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C
InChIKey: YWTOIRAEXSZORZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.4, ALogP 1.98, HBA 3, HBD 2, PSA 92.5, QED 0.89
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2C(=O)O)nc1C
InChIKey: JNJFEBZETQVXDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36794.2 nM (pChEMBL 4.429999828338623)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(C)c(C)nc2C)cc1S(N)(=O)=O
InChIKey: WVEJKPQHGHPRNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 883.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.42, ALogP 2, HBA 5, HBD 3, PSA 127.07, QED 0.78
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(C)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: SRWPJHWJHYRESN-RMGIMPTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR receptor expressed in HTLA cells co-expressing TEV-fused-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment by Tango assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.5, ALogP 3.09, HBA 6, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIKey: UNXBRGAPGZZQQQ-JMGHSTIFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.48, ALogP 2.65, HBA 4, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cccc(Cl)c1
InChIKey: DUBWJRNGMFSKHY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.2, ALogP 4.57, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCOCCOCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MCEYCZMPZCYMEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 759.86, ALogP 3.22, HBA 12, HBD 3, PSA 232.24, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: DHTFKWGWZOSSLT-CLJLJLNGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q924H0
Assay: Displacement of [125I]-1DMeNPFF from mouse NPFF2R receptor by TopCount scintillation counting method
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 526.64, ALogP 2.08, HBA 4, HBD 6, PSA 163.19, QED 0.09
Compound (SMILES): O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@@H]2O)c1cc2ccccc2[nH]1
InChIKey: VOALUBYHXLQXRI-KLJDGLGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 447.58, ALogP 3.94, HBA 4, HBD 4, PSA 88.59, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]n1
InChIKey: HXUXWMTVOADUHS-WNKABWIMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC2(CC(F)C2)C1
InChIKey: GJXGHHNPNGRGBH-LLVKDONJSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 2, HBA 6, HBD 2, PSA 95.91, QED 0.84
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: FBNAXKWJSPCGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.46, ALogP 2.81, HBA 10, HBD 4, PSA 162.28, QED 0.29
Compound (SMILES): CSc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: PRWFEEBNDGCREE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 572.7, ALogP 6.18, HBA 9, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC7(CNCCO7)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: JAYGVNYXNZUJFW-LZZVCEBGSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK-Blue hTLR9 cells assessed as inhibition of TLR9 by cell based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.68, ALogP 2.62, HBA 9, HBD 1, PSA 86.12, QED 0.53
Compound (SMILES): NCc1cccc(-c2n[nH]c3cc(-c4ccc(O)cc4)ccc23)c1
InChIKey: XQWDSTDIHSEBJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.38, ALogP 4.06, HBA 3, HBD 3, PSA 74.93, QED 0.53
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Kasumi 1 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2CCO)cc1
InChIKey: RLNHJHPJFKUJRV-LLVKDONJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ncco5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: JNVQANHOIQVVRL-XQEONZBOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.48, ALogP 2.93, HBA 11, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NMSFAZIAACSDDW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at NlucN/mini-Gi protein-fused human H2R stably expressed in HEK293T cells assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1078.48
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccs1
InChIKey: JUFOSYKDKSXYHX-FYPRDNINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 48.67 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N2CCCCC2)c1
InChIKey: ILHTZYDVADRQME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 540.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 283.35, ALogP 1.35, HBA 3, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12
InChIKey: WTROTTYFRJDSKY-QKGVNLGISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.46, ALogP 2.55, HBA 7, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GEHOIKOYROYGLS-CQJMVLFOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 705.84, ALogP 0.63, HBA 9, HBD 8, PSA 237.36, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HBOMISXRZUHCSH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of full length human HDAC5 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1
InChIKey: MFLQMBSNJUUTEB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): COCC(=O)N(CC(C)(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: TZZUEYRJJXRWHE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 1468 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.55, ALogP 3.26, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1
InChIKey: DGKJKZFNUCFCQA-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.42, ALogP 3.71, HBA 6, HBD 2, PSA 98.83, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(SC(F)(F)F)cc1
InChIKey: SADIPNOMOKUZIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1772.5 nM (pChEMBL 5.75)
Descriptors: MW 416.4, ALogP 2.68, HBA 5, HBD 1, PSA 97.54, QED 0.61
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: HWWOWSDXQIZWHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 12.98 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.7, ALogP 2.36, HBA 10, HBD 4, PSA 129.9, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: DUAGJVFSWKNHNE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-XWGVYQGASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 MPro
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): COc1cc(N2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2cc[nH]n2)n1
InChIKey: WAOZMJFYNREQLU-MJWYEJTISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 5-FAM-labelled DEALA-HypYIPMDDDFQLRSF peptide from VHL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 863.06, ALogP 4.49, HBA 12, HBD 5, PSA 198.01, QED 0.11
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCC[C@@H]3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human APC-labeled RORgammat LBD (262 to 518 residues) transfected in Escherichia coli BL21 (DE3) assessed as biotinylated SRC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): Cc1cc(C)cc([C@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-QFIPXVFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (PRMT6-dependent H3R2 asymmetric di-methylation in HEK293T cells)) EUB0000272b PRMT6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CC[C@@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: VPAHYLNIDWFBPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 DBD-fused PPARgamma LBD (203 to 505 residues) transfected in HEK293T cells assessed as fold activation incubated for 14 to 16 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: JZYDUAVAMKYBJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.51, ALogP 4.04, HBA 6, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)CC1
InChIKey: GOOHQQKXWCOUPK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 437.52, ALogP 2.72, HBA 7, HBD 1, PSA 93.17, QED 0.43
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIKey: BZKIOORWZAXIBA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.89, ALogP 3.65, HBA 7, HBD 2, PSA 122.61, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GIZRMCORNKTMDA-MLCQCVOFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIKey: YEQLIQZCYJPPOO-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 380.4, ALogP 3.75, HBA 6, HBD 0, PSA 51.25, QED 0.54
Compound (SMILES): Cc1csc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1
InChIKey: WSRDZFYHMPCZFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H] DPCPX from human recombinant A2B adenosine receptor expressed in HEK293 cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 1.5, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1N
InChIKey: LSEFNNABEULOGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.47, ALogP 2.23, HBA 7, HBD 3, PSA 105.4, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc5ccc(/C=C/C6=[N+]7C(=Cc8ccc(-c9cccs9)n8[B-]7(F)F)C=C6)cc5)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: FKNRJXJOVAUZEB-SDNWHVSQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cells in presence of 1 uM ZM241385 by NanoBRET binding assay
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1118.13
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: NABQFUFPOOPQTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.72, ALogP 5.63, HBA 6, HBD 1, PSA 79.26, QED 0.27
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)nc1
InChIKey: LTBSXKNJCNNQFE-DHIUTWEWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.57, ALogP 4.02, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VJDQYOVJAMBDCG-QKXWEHTDSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3522.31
Compound (SMILES): CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O
InChIKey: IMSFHJBONZQKCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) at 1 uM by kinomescan method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.44, ALogP 2.58, HBA 6, HBD 1, PSA 84.63, QED 0.51
Compound (SMILES): CCC(CC)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(CC)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: PODJJDFZEXASEU-CFRPJWIQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 918.74, ALogP 4.24, HBA 24, HBD 2, PSA 299.82, QED 0.1
Compound (SMILES): O=C(NCCCNc1ccnc(Nc2cccc(NC(=O)N3CCCC3)c2)n1)C1CCC1
InChIKey: PKEYNQACQWYICF-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 3.57, HBA 6, HBD 4, PSA 111.28, QED 0.45
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XDOOBNYHWWUCRX-ZNLDZGKTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 5.781 nM (pChEMBL 8.239999771118164)
Descriptors: MW 929.13, ALogP -1.39, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: IARNTHMXUOQDQU-XVJUZEHKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 642.8, ALogP 7.3, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFFXBULETHWEOW-VJBKIIAZSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA by Morrison's quadratic equation analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1181.96
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: BSVGKYJBSHYMPI-LZLYRXPVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.89, ALogP 2.98, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)no2)cn1
InChIKey: PSWNDTMQCQCITD-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.38, ALogP 5.83, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): O=C(O)CNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIKey: WUNRYZZXFAPRMU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 717.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.86, ALogP 5.07, HBA 5, HBD 3, PSA 87.39, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: RFBNVZYANNKOBX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 326.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 333.39, ALogP 4.52, HBA 4, HBD 0, PSA 48.42, QED 0.66
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)c1
InChIKey: OQXRMEANXAJBPJ-RCZVLFRGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 603.05, ALogP 3.81, HBA 6, HBD 4, PSA 115.46, QED 0.3
Compound (SMILES): O=C(O)CNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: MOCNSSGHYGICHE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.86, ALogP 5.07, HBA 5, HBD 3, PSA 87.39, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(NC(=O)C(C)(C)C)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DJEZIBONJIOBIS-HNNXBMFYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): c1cc(-c2cn(Cc3cnc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2cn[nH]c2c1
InChIKey: DKZLJDUJVWNLTB-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.5, ALogP 3.64, HBA 6, HBD 3, PSA 100.1, QED 0.38
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)c1ccc(Cl)cc1
InChIKey: IRJWKUZUBYYWLK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.73, ALogP 5.73, HBA 4, HBD 1, PSA 46.4, QED 0.45
Compound (SMILES): Cc1c(COc2ccc(CNCCO)n3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BUFNCTJAHUCPPU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL-1 (unknown origin) binding
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.51, ALogP 3.14, HBA 8, HBD 2, PSA 90.14, QED 0.4
Compound (SMILES): CC12CC(CNCc3cc4cnc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: HTPTWMVBMWDCJR-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.52, ALogP 2.78, HBA 6, HBD 3, PSA 104.18, QED 0.41
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5ncccn5)cc4)CC3)c(F)cc2c1=O
InChIKey: IYXZPIBXDPHISI-QOSDPKFLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 592.61, ALogP 3.59, HBA 10, HBD 2, PSA 162.45, QED 0.29
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: RDLLMXCIBZYDEZ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCO)c2)o1
InChIKey: YBHXMLDVPTWSAS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 400.48, ALogP 4.54, HBA 6, HBD 3, PSA 83.21, QED 0.38
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: YGFJSPTVMIFQBT-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.6, ALogP 4.52, HBA 8, HBD 1, PSA 92.07, QED 0.41
Compound (SMILES): CC1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: ZVISABKROJHWSL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.47, ALogP 2.56, HBA 5, HBD 2, PSA 82.5, QED 0.54
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIKey: CJCZIRUIZPGUTA-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 274.28, ALogP 1.09, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C5CCCC5)c5ncccc45)n3)nc2)CC1
InChIKey: YGMXOJBZAZZNRV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.65, ALogP 5.41, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIKey: GEWUPJKPGVHQTR-NFBKMPQASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 588.03, ALogP 5.5, HBA 5, HBD 4, PSA 112.22, QED 0.3
Compound (SMILES): COCCOCCOc1cc2[nH]c(CNc3nc(OCC[C@@H]4CCCCN4)nc4c3ncn4C(C)C)nc2cc1F
InChIKey: GKZGFKSLDNZKLW-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 570.67, ALogP 3.99, HBA 11, HBD 3, PSA 133.26, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIKey: LEWXUAJBYVYJAK-WIYYLYMNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 582, ALogP 3.89, HBA 6, HBD 4, PSA 129.29, QED 0.34
Compound (SMILES): CN(Cc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1)CC1CCC1
InChIKey: ULYOCMNJDBTCBZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 429.52, ALogP 3.34, HBA 5, HBD 2, PSA 82.5, QED 0.47
Compound (SMILES): CC(=O)NCCNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIKey: DVMBJZOBRFBIFB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 2032.7 nM (pChEMBL 5.690000057220459)
Descriptors: MW 434.93, ALogP 5.12, HBA 5, HBD 3, PSA 79.19, QED 0.34
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CSCS2
InChIKey: QGLFVUPFAKQWIH-NBVFWRDUSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1755.79
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: MNDCWEXOQDBXLM-KRWDZBQOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 535.39, ALogP 1.48, HBA 7, HBD 6, PSA 161.02, QED 0.28
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1cn(C(C)C)c2ncccc12
InChIKey: OBUHPZAKKNSSID-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 514.63, ALogP 4.39, HBA 9, HBD 1, PSA 101.3, QED 0.39
Compound (SMILES): COCCOCCOc1cc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)nc2cc1F
InChIKey: KHWWVAVHHRPPQY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 236.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.59, ALogP 2.91, HBA 11, HBD 2, PSA 124.47, QED 0.27
Compound (SMILES): Cc1c(COc2ccc(CN[C@@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: OUEOAVHGVDLFGR-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.6, ALogP 5.23, HBA 6, HBD 3, PSA 111.81, QED 0.23
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: LYJGBKYNTZGSLI-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.88, ALogP 4.43, HBA 6, HBD 4, PSA 107.62, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: AFMRFTWHQZRSLU-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 627.49, ALogP 2.12, HBA 8, HBD 7, PSA 181.25, QED 0.18
Compound (SMILES): O=C(NCc1ccc2cc(CNCC(F)(F)F)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WRFHLEVCIFBZAP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 429.4, ALogP 2.76, HBA 5, HBD 3, PSA 91.29, QED 0.44