lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccncc2)n1
InChIKey: OQLFSHMTIBOWIO-OAHLLOKOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.26, HBA 6, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: NFRXZIOVKXQHSF-SNYZSRNZSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc(N(C)C)nc4)cc3c21
InChIKey: IJAAWGXDKGICPZ-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.47, ALogP 4.11, HBA 7, HBD 0, PSA 72.62, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)c1ccc(N2CCNCC2)cc1
InChIKey: ZTJIXHIWOGNRFT-RUDMXATFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 2.5 hrs by ELISA method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.37, ALogP 3.13, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(C2CCN(C[C@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
InChIKey: XLWJWCMQMBVNSG-LZDHLTRGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.85, ALogP 3.42, HBA 11, HBD 3, PSA 174.17, QED 0.28
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(F)c(OC)c2)s1
InChIKey: TWFDQGBWGLTAOL-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 374.4, ALogP 3.32, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1
InChIKey: CTEOQFKRPWTAIL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 483.56, ALogP 3.32, HBA 9, HBD 1, PSA 102.87, QED 0.39
Compound (SMILES): CS(=O)(=O)CCNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: GAHYXDFTMFNJDH-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 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.51, ALogP 0.41, HBA 9, HBD 2, PSA 126.94, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NCCO)c23)c1
InChIKey: UXMLKDZZKQIMQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.54, ALogP 3.92, HBA 8, HBD 3, PSA 112.75, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)N1CCCC1
InChIKey: MVKMHIIVUGVRHV-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 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 3.22, HBA 6, HBD 1, PSA 75.19, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: OWJOJWAVSSAJPO-DPZPEPSFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1749.97
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1
InChIKey: XJZCPGFRAQGTOH-AHTKWCMKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.56, ALogP 2.56, HBA 5, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: WTUFVRSZXSDNLW-MKICQXMISA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation incubated for 72 hrs by ThT-based fluorescence analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 495.53, ALogP 5.54, HBA 6, HBD 3, PSA 108.85, QED 0.16
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)NCc1ccccc1-c1ccccc1
InChIKey: QSOPLJJUCZXPBV-OMRVPHBLSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 50820 nM (pChEMBL 4.289999961853027)
Descriptors: MW 521.61, ALogP 5.89, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4ncccc34)c(CCNC(C)=O)c2c1
InChIKey: AUZYRILIGDVRPS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 359.43, ALogP 4.07, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: SECLDOGRGZCTSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.51, ALogP 3.06, HBA 8, HBD 1, PSA 85.9, QED 0.68
Compound (SMILES): C[C@](O)(Cn1cnc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NXAUZBWJPSHYBU-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OC(F)(F)O3)oc2cc(O)cc(O)c12
InChIKey: HXVNGLVHQNLIFY-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.23, ALogP 3.19, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CC5(CNC5)C4)cc3OC)c12
InChIKey: QPRGDWJZBWCKMV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 436.56, ALogP 2.08, HBA 9, HBD 3, PSA 106.15, QED 0.44
Compound (SMILES): Cn1c(-c2cc3cccc(OCCn4cncn4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(N)CF)C3=O
InChIKey: QGRRZABEPJXVLV-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human recombinant PAD4 using TSTGGRQGSHH peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by RapidFire mass spectroscopy analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 556.65, ALogP 3.57, HBA 9, HBD 1, PSA 109.02, QED 0.28
Compound (SMILES): C/C(=C/CC[C@]1(C)[C@H]2CC3[C@H](C2)[C@]31C)CO
InChIKey: PDEQKAVEYSOLJX-XGUMIZKCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1 hr by TopCount liquid scintillation counting analysis
Measurement: Ki = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 220.36, ALogP 3.39, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): O=C1NC(N[C@@H](CO)Cc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HAFFBDGNUZMNIJ-GESOSKEOSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 2.32, HBA 6, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): O=C(O)C1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NUBRICGDLSNUHZ-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 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 526.44, ALogP 5.7, HBA 7, HBD 3, PSA 103.27, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@H](N)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JPOOIPCJAFXCKZ-DIBFXYFISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1136.33
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)CCCCN)c3)oc12
InChIKey: RRVUJGJOHTZJQI-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 = 17.93 nM (pChEMBL 7.75)
Descriptors: MW 494.52, ALogP 4.85, HBA 7, HBD 2, PSA 113.02, QED 0.25
Compound (SMILES): C[C@]12CC3CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C1)C[C@@](C)(C3)C2
InChIKey: FVIUKIZPDJZQKD-LARPSKPRSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.46, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): O=C1CCC(CSc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: JLJZGQKXOQGZFH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.31, ALogP 1.74, HBA 5, HBD 1, PSA 89.31, QED 0.39
Compound (SMILES): O=C1C(Cl)=C(NC23CC(NC(=O)C4CC4(F)F)(C2)C3)C(=O)c2ncccc21
InChIKey: UJKOPNAULYODRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.78, ALogP 1.95, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CN1c2ccc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: CIQNHCUJXLAVPK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.64, ALogP 3.26, HBA 9, HBD 5, PSA 149.95, QED 0.18
Compound (SMILES): Cc1cccc(C)c1-c1ccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIKey: RDGPCMSVTZXHHS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 410.49, ALogP 4.41, HBA 4, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cncs1
InChIKey: UJGGDVHNEWJRNL-IDUWFGFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.4, ALogP 4.53, HBA 4, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): C[n+]1csc(Br)c1
InChIKey: HWVNJCFSKXBPLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 179.06, ALogP 1.34, HBA 1, HBD 0, PSA 3.88, QED 0.53
Compound (SMILES): C=Cc1ccc(OCC[N+](CC)(CC)CC)cc1.[I-]
InChIKey: SEGOWPIVJLKTQY-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 248.39, ALogP 3.58, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1F
InChIKey: WPBMAICPMXCIKN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.44, ALogP 4.72, HBA 4, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): CC(=O)NCCNCc1ccc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: YTHKQKFXRLINDY-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 incubated for 105 mins by HTRF assay
Measurement: IC50 = 126.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.55, ALogP 4.22, HBA 5, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C)cc3cccnc23)cn1
InChIKey: GBFGNLHFJPHPAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.56, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): CC(C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: YABHMQSRYOOACU-NSHDSACASA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.37, ALogP 2.45, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(C)(O)c1cc(Br)cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: GSHWGAWDXYHXCK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.42, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): CC1(N)CCN(c2cnc3c(cnn3-c3cccc(Cl)c3Cl)n2)CC1
InChIKey: CSIYNRNZXUUGNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.28, ALogP 3.44, HBA 6, HBD 1, PSA 72.86, QED 0.74
Compound (SMILES): CN1C(=O)/C(=C/c2csc3ccccc23)NC1=S
InChIKey: MXSGAZJWFPCFMR-POHAHGRESA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 274.37, ALogP 2.59, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CCN(C)C5)nc3c2)cnc2c1NCCO2
InChIKey: UWIAVSRWTBLKFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 453.55, ALogP 4.12, HBA 8, HBD 3, PSA 101.22, QED 0.4
Compound (SMILES): CC1=CSC(NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1C(=O)c1ccccc1
InChIKey: CTQCMWMDGCNKCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 CD (unknown origin) by colorimetric assay
Measurement: IC50 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.51, ALogP 1.03, HBA 7, HBD 4, PSA 144.23, QED 0.33
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: OYCMWUMEKFDPRX-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.81, ALogP 3.22, HBA 3, HBD 3, PSA 100.87, QED 0.61
Compound (SMILES): N#CC(C#N)=C/C=C/c1cn(Cc2ccccc2)c2ncccc12
InChIKey: IRXWYHUQSSDRPD-RUDMXATFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 310.36, ALogP 4.07, HBA 4, HBD 0, PSA 65.4, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: HHNPIBIBWPFLBH-SALJRFNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 4345 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1814.16
Compound (SMILES): C=Cc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1
InChIKey: MFFQLRNNYJZCPZ-LSDHHAIUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.37, ALogP 4.76, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1csc2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cccc12
InChIKey: LYEREXKWJNGRQT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.5, ALogP 5.32, HBA 5, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccc(O)cc3)O2)nc(N2CCOCC2)n1
InChIKey: IECHABOQCWVSRQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 445.48, ALogP 2.58, HBA 10, HBD 3, PSA 131.01, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: FXLDWJBXAPWRJS-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 437.46, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.51
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(=O)N(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: RGDHEVHSEYQVPF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.68, ALogP 3.12, HBA 8, HBD 1, PSA 84.11, QED 0.56
Compound (SMILES): CC[C@@H](Cc1ccc2occc2c1)NC
InChIKey: CTEZPBCLIKEASW-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 203.28, ALogP 2.97, HBA 2, HBD 1, PSA 25.17, QED 0.83
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(C2CCNCC2)cc1
InChIKey: FTCYUIFHVRNCKT-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 386.46, ALogP 3.67, HBA 4, HBD 4, PSA 98.49, QED 0.43
Compound (SMILES): COc1cc(CN(C)CCC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: KRGDPFLFKOMMMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 3.85, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): O=C(NCc1cn2cc(CNCC(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: RBPUSZKFFYKYRJ-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 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.4, ALogP 1.63, HBA 7, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): CN(C)C(=O)C1CCCN(Cc2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: QCEXPVHBUXQGRX-QPNWFBMVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 484.66, ALogP 5, HBA 3, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): C[C@H](NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)C(C)(C)C
InChIKey: VXXSUQPGVHTAKS-INIZCTEOSA-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 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.53, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CN4CCNCC4)cc3)O[C@]12C(=O)CO
InChIKey: BYRFOYFUBSINON-XDCYLPOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.71, ALogP 2.69, HBA 8, HBD 3, PSA 108.33, QED 0.5
Compound (SMILES): CC1(CC(=O)N2CCC(c3ccc(C#Cc4ccccc4)cc3)CC2)NC(=O)NC1=O
InChIKey: ZCRPXZJAQKOSRZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.49, ALogP 2.78, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2)c1
InChIKey: DHXVPVRBKKKWCS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.56, ALogP 5.2, HBA 6, HBD 2, PSA 105.23, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1S(N)(=O)=O
InChIKey: VCSCKMALZSJPEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.95, ALogP 4.19, HBA 6, HBD 3, PSA 132, QED 0.39
Compound (SMILES): N[C@H](CO)Cn1ccc(-c2ccc(Oc3ncc(-c4cc[nH]n4)cc3F)cc2)n1
InChIKey: NQHGXSVGARINPB-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 394.41, ALogP 2.59, HBA 7, HBD 3, PSA 114.87, QED 0.44
Compound (SMILES): CCNc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SGZGEEKSSZABMR-KSVNGYGVSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 480.49, ALogP -0.11, HBA 13, HBD 5, PSA 191.15, QED 0.25
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1ccc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: MQTNFIVWBJDJRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal His6-tagged human MerTk
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.91, ALogP 6.55, HBA 4, HBD 0, PSA 33.68, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)c(Cl)c1C
InChIKey: WJMCYRWWUTXNJY-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: QBOBMINDSBSLEQ-ZHRBJGSASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 875.54, ALogP 8.1, HBA 8, HBD 2, PSA 127.24, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VQVNHQDZLDIGJH-OBCMTGTFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 16296 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1491.81
Compound (SMILES): Cc1ccccc1CN(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: NIFPWRUXKZHSRN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 359.43, ALogP 3.46, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): O=c1oc2ccc(Cl)cc2c(O)c1-c1ccccc1O
InChIKey: JGUMBASZWGNZPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 55470 nM (pChEMBL 4.260000228881836)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2cscn2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ICKWAISZVXNSIS-LQSXRWDUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.9, ALogP -0.69, HBA 13, HBD 5, PSA 216.03, QED 0.14
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1n[nH]c2ccccc12
InChIKey: GYIHMZFXYKMQJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.49, ALogP 3.91, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIKey: UAKLZLHRJXJZMZ-NHCUHLMSSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 631.1, ALogP 5.05, HBA 7, HBD 2, PSA 99.69, QED 0.36
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(I)n1
InChIKey: KHXFIEZRAIFSOR-SNVBAGLBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 421.3, ALogP 2.8, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): O=C(O)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: RFWJLVZAJLLOTF-XJKSGUPXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 516.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.31, ALogP 3.31, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCO[C@]5(CCNC5)C4)c23)c1
InChIKey: RKDKQDMKPCNZBL-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.87, ALogP 2.72, HBA 6, HBD 2, PSA 89.86, QED 0.69
Compound (SMILES): O=C(CCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: HKNCTCCBMFSNHN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.23, HBA 7, HBD 3, PSA 103.27, QED 0.54
Compound (SMILES): O=C(c1cc(CC2=NOB(O)c3ccccc32)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: MWHOMSOVXNBBOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged full length human PARP1 (2 to 1014 residues) expressed in baculovirus-infected Sf9 cells using histone as substrate incubated for 60 mins in presence of activated DNA, NAD+, NAD+-biotin by luminescence based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.26
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1
InChIKey: LYHJTIPNOHVSJN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.82, ALogP 3.96, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(Br)cc1
InChIKey: NOCWJUJTGMYQQZ-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 597.3, ALogP 6.2, HBA 6, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): N#Cc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)nc1Cl
InChIKey: ODCYCGZXMHTZDN-GXFFZTMASA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.78, ALogP 3.43, HBA 4, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)N(C)C)cccc12
InChIKey: HHOQFQNZGOWBHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 13.15 nM (pChEMBL 7.880000114440918)
Descriptors: MW 400.57, ALogP 4.87, HBA 4, HBD 1, PSA 51.81, QED 0.53
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCC)c3CN1CC2
InChIKey: BGGURFWLEHSLEY-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.36, ALogP 4.7, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIKey: URSZNCLFSXSCBE-DYESRHJHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.54, ALogP 2.77, HBA 6, HBD 3, PSA 120.44, QED 0.54
Compound (SMILES): O=C1CCC(Nc2ccccc2)C(=O)N1
InChIKey: IMJAVZDZCOZXOZ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 0.9, HBA 3, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(C)cc3)nc2C)ccc1OC
InChIKey: CCAPAEMETNYEKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.65, ALogP 4.65, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): COc1cc(CO/C(=N\OC[C@H](O)CO)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c([N+](=O)[O-])cc1OC
InChIKey: JYPRGEBHUVMSHA-KWCYVKPSSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 17381 nM (pChEMBL 4.760000228881836)
Descriptors: MW 677.37, ALogP 4.63, HBA 10, HBD 3, PSA 144.91, QED 0.08
Compound (SMILES): COc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(OC)c1
InChIKey: OQLUZBXKWAQNRL-BQYQJAHWSA-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 = 3908.41 nM (pChEMBL 5.409999847412109)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): CC#CC(=O)NC1CN(C2=C(Cl)C(=O)c3ncccc3C2=O)C1
InChIKey: DOYQVMPICFMBAO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 329.74, ALogP 0.73, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: JCIIAZWFCLORHQ-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3360.86
Compound (SMILES): N#Cc1ccc2c(c1)CN(c1ccc3[nH]nc(C4CC4)c3c1)C2=O
InChIKey: JBYYXOCVDBPZHT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.35, ALogP 3.47, HBA 3, HBD 1, PSA 72.78, QED 0.79
Compound (SMILES): C(#Cc1ccc2cn[nH]c2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: OAANGGYOBRGYMG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CC(C)(C)c1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ABEOBJODDVJCGS-ZEQRLZLVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.63, ALogP 5.52, HBA 5, HBD 3, PSA 74.74, QED 0.35
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: RLFXMQLZZDXAGE-QGZVFWFLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 393.88, ALogP 3.87, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): CN1CCC=C(c2c[nH]c3c(Cl)c(F)ccc23)C1
InChIKey: DRJPXBPUOUSDBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 264.73, ALogP 3.68, HBA 1, HBD 1, PSA 19.03, QED 0.83