lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3ccc(C(=O)NO)cc3)c12
InChIKey: XHNLIEWKEYJERV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.48, ALogP 4.56, HBA 8, HBD 4, PSA 138.19, QED 0.22
Compound (SMILES): C[C@]1(CN)CC[C@@H](c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIKey: DZEGRZDNOFDNJD-QCKZDCLWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.5, ALogP 3.45, HBA 6, HBD 2, PSA 96.61, QED 0.73
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCC2)N1CCN2CCC1CC2
InChIKey: OKQJINNGXBRRCJ-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A-375 cells using C6 ceramide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo based luminometric analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 405.33, ALogP 3.59, HBA 4, HBD 0, PSA 41.37, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ZRYGBMKPCOBVGD-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.48, ALogP 4.78, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: XQLXRFDLUONQPN-JTQLQIEISA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.33, ALogP 2.43, HBA 6, HBD 1, PSA 77.97, QED 0.92
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nnsc3c2)C(=O)N1C
InChIKey: JKUDSDIXIGYMFG-ATDKOCKZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 733.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 373.48, ALogP 2.51, HBA 7, HBD 1, PSA 79.71, QED 0.79
Compound (SMILES): O=C(NC1CCCC1)c1ccc2snnc2c1
InChIKey: KCQIRUFTPUCBCY-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.32, ALogP 2.36, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): Fc1ccc(CC(c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)n2ccnn2)cc1
InChIKey: DJGCPOIOFNAQSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7095.78 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.36, ALogP 6.15, HBA 4, HBD 0, PSA 35.64, QED 0.28
Compound (SMILES): CS(=O)(=O)c1sc(OCC2CCC2)c2c1[C@H](O)C(F)(F)C2
InChIKey: VLLJLJUVEPGWRE-JTQLQIEISA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.4, ALogP 2.56, HBA 5, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N(CC[C@H](N)C(=O)O)C4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XZMINAYRJJTQSC-IQIZDACOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.59, ALogP -1.58, HBA 13, HBD 6, PSA 219.9, QED 0.19
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(Cl)cc5)C4)ncnc3n2)cc1
InChIKey: RJAHCIRRAPFPSF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.97, ALogP 4.31, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCN1CCN(C)CC1
InChIKey: JVMIXHBHCRHLFL-VMPITWQZSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 478.59, ALogP 4.11, HBA 7, HBD 1, PSA 71.47, QED 0.45
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(C2=CCOCC2)nc(-c2cnc(N)cc2C(F)F)n1
InChIKey: WHURFUXJWKFHIA-TXEJJXNPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.45, ALogP 2.87, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: UACIRVPSSLPRRX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 411.29, ALogP 3.11, HBA 4, HBD 4, PSA 109.24, QED 0.61
Compound (SMILES): CCCCOc1ccc(-c2ccn(C)n2)cc1
InChIKey: VMKNDIQDOBATQU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 23496.33 nM (pChEMBL 4.630000114440918)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): COc1cc2c(cc1CNCCNC(C)=O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: CQPIOHVSIRNZHN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.53, ALogP 3.7, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(CC(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: QCJQHCSQTDUEGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 497.34, ALogP 6.02, HBA 7, HBD 2, PSA 106.46, QED 0.3
Compound (SMILES): CC1=NN(CCCC(=O)NCC(C)c2ccccc2)Cc2nn(-c3ccc(C)cc3)c(C)c21
InChIKey: OBRTYBUCNRKZPE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.6, ALogP 4.73, HBA 5, HBD 1, PSA 62.52, QED 0.55
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1ccc(C(=O)NO)nc1
InChIKey: USXBFTGGZAUGDB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 321.34, ALogP 2.54, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIKey: KYKYYIZLPRIANX-IQGLISFBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 694.11, ALogP 7.61, HBA 7, HBD 3, PSA 140.87, QED 0.13
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCC(OC)CC3)nc2)n1
InChIKey: WNBADLJWLCBODM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 553.65, ALogP 3.1, HBA 10, HBD 2, PSA 158.18, QED 0.38
Compound (SMILES): O=C(NCc1cn2cc(CNC3C4CC3C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: TXNBTLLOXBAVMT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.47, ALogP 1.77, HBA 7, HBD 2, PSA 92.8, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCCN2CCOCC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: QVHKKJJUXOMRTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.55, ALogP 1.06, HBA 9, HBD 4, PSA 140.4, QED 0.37
Compound (SMILES): Nc1ccc(-c2cnc(Cn3c4c(c(-c5cc(Cl)ccc5-n5cnnn5)cc3=O)OCC4)[nH]2)c(F)n1
InChIKey: CBVBVJNOFZRDMX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.9, ALogP 2.63, HBA 10, HBD 2, PSA 142.42, QED 0.35
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: POADMUDZWIFXHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.37, ALogP 4.56, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1
InChIKey: YKPIWOGXCSQLFH-JOCHJYFZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.46, ALogP 4.66, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCOCCOCCn2cc(CCC(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]9CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]8CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]7CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]6CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]5CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: PHPXSSHUJLGXNL-HGDLYXEVSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 by surface plasma resonance analysis
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 4337.37
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)C3CCCCC3)nc21
InChIKey: RAOHQEMZPBIFSV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 433.48, ALogP 4.45, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cccs1
InChIKey: FPZWIAWLWFCTCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.36, ALogP 1.64, HBA 7, HBD 3, PSA 126.89, QED 0.52
Compound (SMILES): O=C(CCN1Cc2ccc(F)cc2C1)c1ccc2c(c1)OCCO2
InChIKey: AVSGYESPUUFEPS-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.36, ALogP 3.19, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(O)c1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: KXTAITOAHXONFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 633.61, ALogP 7.19, HBA 10, HBD 2, PSA 121.14, QED 0.13
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCC1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: JUNYSVKHKOONDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 490.48, ALogP 3.91, HBA 6, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): Cc1cc(C(=O)n2ccc3cccnc32)ccc1O
InChIKey: AGGFYJQNZFWHJP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 252.27, ALogP 2.74, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(F)cc1F)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: USSBUOZPGATNKI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.83, ALogP 4.62, HBA 5, HBD 1, PSA 92.55, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)cc1
InChIKey: STOUZCXFVJGJSK-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.63, ALogP 4.79, HBA 6, HBD 1, PSA 83.58, QED 0.42
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNCC(=O)O)cc3)o2)cccc1-c1ccccc1
InChIKey: MLLPOMUDANJSOJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 475.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.48, QED 0.29
Compound (SMILES): COCCSc1nnc(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)c(C)c2)n1-c1cccnc1
InChIKey: ZSVOYEIBMSJSDS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.64, ALogP 4.36, HBA 9, HBD 0, PSA 96.2, QED 0.23
Compound (SMILES): CN(Cc1cccnc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: QCPSFUHQTMUBJV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.41, ALogP 3.15, HBA 5, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): CN1CCN(C2CCN(c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)CC2)CC1
InChIKey: YMIMXEXRUAEOTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 3.08, HBA 8, HBD 3, PSA 119.3, QED 0.36
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: DOEHOWYNWXADHZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 1.82, HBA 8, HBD 2, PSA 137.16, QED 0.66
Compound (SMILES): Cc1cc(CN2CCN(CCNC(=O)OC(C)(C)C)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: IASKBYZCSLLVJE-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 586.73, ALogP 5.18, HBA 6, HBD 3, PSA 111.21, QED 0.3
Compound (SMILES): COc1cc([C@@H](CC(=O)NCCC(=O)Nc2ccccn2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O
InChIKey: WBZTZOUPFZNTRM-QONXBGTDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 680.11, ALogP 4.52, HBA 11, HBD 4, PSA 182.61, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN(C)CCN(C)C)n4)cc3OC)nc2N1C1CCCC1
InChIKey: AVLIEIWCEPEJNY-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 563.71, ALogP 3.78, HBA 11, HBD 1, PSA 115.99, QED 0.37
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1ccccc1F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: PGNJLQRFYFQVHW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.28, ALogP 4.48, HBA 5, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCC(F)CC2)[C@@H](O)[C@H]1O
InChIKey: ODKRIBQJCPIBGJ-PAADMKDNSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.37, ALogP 2.17, HBA 8, HBD 3, PSA 109.66, QED 0.43
Compound (SMILES): C[C@H]1[C@@H](Oc2ccc(/C=N/NC(=S)Nc3ccccc3F)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: SDTHOJZGRUTZEJ-ZXWKGFGVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 555.67, ALogP 5.73, HBA 7, HBD 2, PSA 82.57, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCN(CC2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)C[C@@H]1CCNC1=O
InChIKey: OZVSHTNTPRENCA-HNPIODEQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6xHis-tagged SARS-CoV-2 3CLPro expressed in Escherichia coli BL21(DE3) using Hi-lyte Fluor-488-ESATLQSGLRKAK-(QXL-520)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 885.01, ALogP 2.5, HBA 11, HBD 4, PSA 206.87, QED 0.15
Compound (SMILES): CN(C)C1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: AOHYGLVYDHZUJK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 618.96, ALogP 7.08, HBA 4, HBD 0, PSA 60.93, QED 0.24
Compound (SMILES): Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1
InChIKey: DQULNTWGBBNZSC-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of recombinant N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as acid mediated amyloid-like fibril formation by measuring turbidity incubated for 1 week at 310K in presence of sodium acetate by absorbance based assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(F)cc2)cc1
InChIKey: GYTXELSUUNWYQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.41, ALogP 3.85, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WFZZNCLVAMEKNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 501.56, ALogP 4.14, HBA 8, HBD 1, PSA 103.54, QED 0.4
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCc6ccc(C(=O)NO)cc6)cc5)nn4)c3)s2)n1
InChIKey: CWFYNKHVKIJDDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1247.46
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4Cc3cccc4ccccc34)nc2c1F
InChIKey: DHDZMOPKGFPCAQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.55, ALogP 4.63, HBA 8, HBD 2, PSA 96.78, QED 0.33
Compound (SMILES): Fc1ccc(Nc2cccc(-c3nc(-c4ccccc4)no3)c2)cc1
InChIKey: XOMCIBYDSAICEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(NCc3ccc(O)c(Cl)c3)sc2c1
InChIKey: RXGVQQGBCXDETG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.78, ALogP 3.97, HBA 5, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCN(Cc3ccc(C4(C(F)(F)F)N=N4)cc3)Cc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)oc2ccccc12
InChIKey: GWTMSPKGWFNRHT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 721.66, ALogP 8.92, HBA 9, HBD 0, PSA 101.35, QED 0.08
Compound (SMILES): CN(C)CCNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: KZSYEKDMPKFUKT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 5667 nM (pChEMBL 5.25)
Descriptors: MW 487.41, ALogP 4.16, HBA 9, HBD 3, PSA 103.78, QED 0.4
Compound (SMILES): CCO[C@@H]1C/C=C(\C)CC[C@@H]([C@H](C)CCC=C(C)C)C2=C1C(=O)N[C@H]2O
InChIKey: VZRYLICJPADRDA-KKKKPKHLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate relative to control
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 361.53, ALogP 4.27, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccc(C(N)=O)o4)c3)no2)C1=O
InChIKey: ZVFMRABJTCVSSN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of auto-phosphorylation of human GST-tagged NIK/MAP3K14 measured for 2 hrs by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.36, ALogP 1.75, HBA 6, HBD 2, PSA 122.8, QED 0.72
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O
InChIKey: ZSFCSCULHCCWCA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoicyresorufin into fluorescent resorufin by measuring inhibition constant preincubated for 5 mins followed by NADH addition measured every minute for 15 mins by EROD assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.39, ALogP 4.49, HBA 4, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCCCC3)CC4)nc2N1C1CCCC1
InChIKey: YCNMRNSZEJLPCH-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.7, ALogP 4.11, HBA 8, HBD 1, PSA 94.14, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: VLZQKVGGAKBJOY-LRTWADEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1051.21
Compound (SMILES): N#Cc1ccc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)cn3)CC2)cc1
InChIKey: QQYMDUZZHLDAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 3757.5 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.35, ALogP 4.09, HBA 5, HBD 1, PSA 94.43, QED 0.48
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@H](C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: OAWZSUHVKPQVIU-LEEDBYTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 726.68, ALogP 6.31, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NFQUTFRPWQDRIQ-BJLQDIEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): Cc1cccc(CNCC(O)Cn2c3ccccc3c3ccccc32)c1
InChIKey: PLTDIGFYMVCGFT-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.46, ALogP 4.25, HBA 3, HBD 2, PSA 37.19, QED 0.55
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3c(Cl)cccc3Cl)cc2)n1
InChIKey: HUNBZFGWVNTEIR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.35, ALogP 4.81, HBA 5, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCCC1
InChIKey: WXJJBMBMIHWXNC-UZQMFHLOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.82, HBA 6, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MBHSOQJCCCGGRD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.53, ALogP 5.28, HBA 4, HBD 2, PSA 105.26, QED 0.32
Compound (SMILES): COc1cc(Br)cc2c1OCC(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)=C2
InChIKey: YNOJNFLEQWRPEG-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.34, ALogP 2.63, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): O=C(Cc1cccc(OP(=O)(O)O)c1)NCC[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YDTDOBYUVNMWCP-XKNKYKOPSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase using 4-methylumbelliferyl-alpha-iduronide as fluorogenic substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.32, ALogP -1.86, HBA 8, HBD 7, PSA 203.08, QED 0.23
Compound (SMILES): Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: JMHAEPDWKOSCPH-RYUVBPIJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 500.59, ALogP 4.4, HBA 5, HBD 3, PSA 90.48, QED 0.34
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(OC(F)(F)F)c5)cc4n3)cc2)CC1
InChIKey: QQCSNMRJKZWHGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 478.52, ALogP 6.75, HBA 5, HBD 1, PSA 50.28, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: FBFLDMQCXGXKES-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431.47, ALogP 5.25, HBA 4, HBD 3, PSA 83.36, QED 0.39
Compound (SMILES): Cc1cccc(C)c1Sc1c(C2CC2)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: HONMPSGNFXHQKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.52, ALogP 4.36, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIKey: RMCIZYZLJFBTLE-JSGCOSHPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.31, ALogP 4.6, HBA 5, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCN)c3)oc12
InChIKey: RFMBBAYMRBITAH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 11.31 nM (pChEMBL 7.949999809265137)
Descriptors: MW 496.49, ALogP 3.69, HBA 8, HBD 2, PSA 122.25, QED 0.27
Compound (SMILES): COc1nnc(NC(=O)c2cnc(COC3CC3)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: WSNZZKFPMABBPX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 447.9, ALogP 3.6, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): Cc1ncncc1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: YYTPLMQDJFXINB-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.51, ALogP 1.93, HBA 6, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): Cc1cnc(C(=O)NCCNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cn1
InChIKey: DLFHJZNEXHVCCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.38, ALogP -0.67, HBA 7, HBD 3, PSA 138.84, QED 0.48
Compound (SMILES): CC(C)(C)Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: VZIYQWXZEGGEIF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.55, ALogP 5.05, HBA 7, HBD 2, PSA 91.52, QED 0.35
Compound (SMILES): C#CCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(O)c3)nn2)s1
InChIKey: GXNDVVUDVGVYHE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.55, ALogP 3.13, HBA 8, HBD 3, PSA 129.99, QED 0.29
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(O)c(O)c3)CC2)c1
InChIKey: QVDPVEUJCVOZAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of purified human PLK (unknown origin) assessed as ATP production by Kinase-Glo Max luminescence assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 413.48, ALogP 0.38, HBA 7, HBD 3, PSA 141.24, QED 0.49
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCC3CCNCC3)cc2)ncc1Cl
InChIKey: WCLRVCDDEMRLAS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 512.98, ALogP 4.59, HBA 7, HBD 4, PSA 108.04, QED 0.33
Compound (SMILES): CCCN1CCCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: GYISSNTWJQZCHG-AJQTZOPKSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 571.76, ALogP 5.11, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): O=C1NCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIKey: AWICBOMMNBWWSQ-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 429.44, ALogP 2.66, HBA 9, HBD 4, PSA 138.09, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c1
InChIKey: WWUYDSRUMSKQAK-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.51, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NC3CCCNC3)cc2OC(C)C)c(Cl)c1Cl.Cl
InChIKey: KQAIMHLPAXBWGC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.37, ALogP 4.15, HBA 4, HBD 4, PSA 95.25, QED 0.53
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OCc2ccccc2)CCC3)CC1
InChIKey: GSZHSBIXFYUZBH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.53, ALogP 4.81, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc2c1C(=O)N(CC1CC1)C2
InChIKey: YEMYWLCJYMQDOO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.42, ALogP 3.7, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1
InChIKey: UNBNKYSPLOMIOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 378.43, ALogP 3.42, HBA 7, HBD 1, PSA 74.33, QED 0.56
Compound (SMILES): Nc1ccc2c(c1)ncn2C1CCC(=O)NC1=O
InChIKey: VFZOAPWJMLHQTB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 244.25, ALogP 0.6, HBA 5, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): CC(NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)cc4n3)cc12)c1ccccc1
InChIKey: KPKNEOSTSJELRJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.56, ALogP 4.73, HBA 6, HBD 2, PSA 93.32, QED 0.37
Compound (SMILES): C#CCNC(=O)c1ccccc1SC(C)=O
InChIKey: WNTGSDPTWZPULU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Non-covalent binding affinity to recombinant ovine COX1 using arachidonic acid as substrate assessed as binding constant preincubated with compound for 10 to 40 mins followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 233.29, ALogP 1.69, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)NC(=O)CO3)s1
InChIKey: FIOAWFKFWLFAQI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.42, ALogP 2.5, HBA 8, HBD 2, PSA 115.33, QED 0.69
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIKey: CNARGPXZUXVUSV-BCTAIJSYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wildtype alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in relative fluorescence intensity incubated for 72 hrs by ThT dye based fluorescence spectrophotometric analysis relative to control
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.38, ALogP 4.28, HBA 4, HBD 4, PSA 98.66, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)N1CCC1
InChIKey: XTQPVFOBOFEHID-OWSLCNJRSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 410.56, ALogP 0.47, HBA 5, HBD 3, PSA 115.97, QED 0.51