lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIKey: BBQGQUYUBIGQSH-XIESDHNKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 404.94, ALogP 4.14, HBA 4, HBD 2, PSA 63.49, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCc1ccccc1
InChIKey: MKSJGHVFVQYVHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as substrate by SPE-MS analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 272.26, ALogP 2.09, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)CCNC(=O)CNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: QEOSQTDOWDCAEV-FQIPFYJDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to NanoLuc fused Snap CXCR1 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 1028.94
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
InChIKey: ISUGSSCHUUDEPF-BUHFOSPRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.31
Compound (SMILES): N[C@H]1CCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: FJDYLFLOLRRGFQ-JTQLQIEISA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 247.73, ALogP 2.43, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): CN1CCC(N(CCCNc2ccccn2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: LXLHIUQPFNWAHW-APSVEGKFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.69, ALogP 0.85, HBA 13, HBD 4, PSA 172.71, QED 0.2
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-c4cnn(C)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: IRONDAGYHCRTTF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 611.64, ALogP 5.65, HBA 7, HBD 1, PSA 93.89, QED 0.28
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: RCMXTQBSXNWBDF-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.57, ALogP 3.67, HBA 7, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: XOWYFNSUXHAORU-AWEZNQCLSA-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 342.42, ALogP 3.02, HBA 4, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): N#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)cn2)CC1
InChIKey: SGQFMCAELKGFNT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.56, ALogP 5.19, HBA 7, HBD 1, PSA 107.93, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: GGFFPESKJBHNQL-WPYKKVEZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 511.55, ALogP 2.24, HBA 11, HBD 3, PSA 149.24, QED 0.32
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIKey: OYBWHPGQBDFTQZ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: DYUXOPJSJUQCGJ-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 473.38, ALogP 3.63, HBA 5, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIKey: AXBUEIBPZRUIGE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.42, ALogP 2.44, HBA 7, HBD 2, PSA 113.77, QED 0.72
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: ZDFWADKBWAZAIM-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.54, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.F
InChIKey: JNXDDPIRQLUNHZ-JAAMTFSXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1207.21
Compound (SMILES): C[C@@]1(c2cccc(-c3cccc(Cl)c3)c2Cl)CC(=O)N([C@H]2CCOC[C@@H]2O)C(=N)N1
InChIKey: RKULQZNRBARYRL-SPEDKVCISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.35, ALogP 3.78, HBA 4, HBD 3, PSA 85.65, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: KXCZUNDCHUWDQB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant wild type STING CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.18, ALogP 2.79, HBA 6, HBD 2, PSA 117.96, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: XWZYUOOWKPAKRU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.64, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(CN2c3ccccc3C=C3c4c(cccc42)C(=O)N3C)c1
InChIKey: WWVRYCRQNJOEQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 395.46, ALogP 4.88, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIKey: OCMXOQFOMBDMCH-BQWYKXAUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 943.54, ALogP 4.35, HBA 8, HBD 9, PSA 251.16, QED 0.09
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1OC
InChIKey: LFBFYSQVNDLYOX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 563.62, ALogP 3.25, HBA 10, HBD 3, PSA 164.62, QED 0.22
Compound (SMILES): O=C(O)c1ccc2nc([C@H]3CC34CCN(c3nc(OCc5ccc(Cl)cc5F)ncc3F)CC4)n(C[C@H]3CCO3)c2c1
InChIKey: WGJWSPKUAKTYJQ-NHCUHLMSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from GLP-1 receptor (unknown origin) expressed in CHO cells membrane pre-incubated for 10 mins followed by [125I]-GLP1 addition and measured after 180 mins by microbeta scintillation counting method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 596.03, ALogP 5.6, HBA 8, HBD 1, PSA 102.6, QED 0.28
Compound (SMILES): c1ccc(C(CCNC2CCNCC2)c2ccccc2)cc1
InChIKey: XSQZAMQEHSISJA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells assessed as activation of p-ERK1/2 incubated for 30 mins by immunoblot analysis
Measurement: EC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 294.44, ALogP 3.55, HBA 2, HBD 2, PSA 24.06, QED 0.85
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WPLLGPNHNUOMGV-FOORKGQUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 720.01
Compound (SMILES): C[C@@]1(c2cccc(-c3ccc(F)cc3F)c2Cl)CC(=O)N([C@H]2CCC(F)(F)[C@@H](O)C2)C(=N)N1
InChIKey: PGXFAIZJBZYGGS-VNMLXUOPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.89, ALogP 4.81, HBA 3, HBD 3, PSA 76.42, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to CLK1 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@](C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-FQEVSTJZSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccc(Cl)cc2)cc1NC(=O)c1csc2ccccc12
InChIKey: MKPTVKFXGKJDCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.05, ALogP 7.18, HBA 5, HBD 3, PSA 83.12, QED 0.21
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2O)Cc2ccccc21
InChIKey: XCPFRZPCIAPKTP-FMIVXFBMSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1COCC#CC#CCOC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CBTKACAQYDQTIC-FTFOYFTHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 1 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 2503.76
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@H](O)CO6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: BVMQKWVVOKEHOI-KSLCNRSUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.888 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1025.63
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(C7CCOCC7)c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: HEHIDXMRYPIDIV-HSZRJFAPSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 637.71, ALogP 4.18, HBA 10, HBD 1, PSA 96.06, QED 0.32
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3sc(NC(=O)C4CCC(NC(=O)c5cccs5)CC4)nc3cc2F)ccc1F
InChIKey: YXGIWRZAYDYOHD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wildtype full length RIPK1 (M1 to K305 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 714.74, ALogP 8.56, HBA 7, HBD 3, PSA 109.42, QED 0.13
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: QPRZZQIINVCWIK-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 727.89, ALogP 2.74, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: LLQXGXPLKBHEAI-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.81, ALogP 3.84, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZXDDMQWKXGSSLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 722.27 nM (pChEMBL 6.139999866485596)
Descriptors: MW 525.96, ALogP 6.25, HBA 4, HBD 1, PSA 61.36, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: PSWLJFBVFRPCFU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: PUDSDEKTPDXOGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 577.05, ALogP 3.81, HBA 10, HBD 4, PSA 148.14, QED 0.21
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1cccc2ccccc12
InChIKey: MGZAAOPLLMSJHP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 5.02, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NITOMKRJPSBTAR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.66, ALogP 4.41, HBA 8, HBD 3, PSA 146.16, QED 0.2
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4oc(C)nc4c3)oc12
InChIKey: TZDQKZXAVLFVAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc(Cl)c3)O2)nc(N2CCOCC2)n1
InChIKey: NTQIPRAJUPQTGB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 463.93, ALogP 3.52, HBA 9, HBD 2, PSA 110.78, QED 0.6
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5nc(C(F)(F)F)n(C)n5)c(C)nc4N3)C2)c(F)cn1
InChIKey: SYULZWFVMLMMHI-SPSFWMDKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 535.5, ALogP 3.33, HBA 9, HBD 1, PSA 107.29, QED 0.51
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DJMQVDNYVWNBAD-DBWZWNDFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 782.31, ALogP 7.34, HBA 11, HBD 1, PSA 139.29, QED 0.11
Compound (SMILES): O=c1cc(OCCCN2CCOCC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: CHMQSJBOLSPVLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 2.96, HBA 6, HBD 0, PSA 64.8, QED 0.49
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: NKZNWMQOXRMFOA-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 567.16, ALogP 5.1, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: QJRFBKYETDVAJQ-ZEQKJWHPSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.73, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)c2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: SSZDAFBCWHVROA-BNDGGGGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1149.26
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1Cl
InChIKey: IFWDFAOQSYOSFH-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 616.97, ALogP 7.22, HBA 5, HBD 4, PSA 99.69, QED 0.23
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CC(=O)N2CCCCC2C1
InChIKey: XVWZUMYLDUPVRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 450.47, ALogP 1.71, HBA 5, HBD 1, PSA 95.48, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCc4ccccc4)ccc32)cc1.Cl
InChIKey: ZXUXZXNKXAVCIY-LHSXHHQOSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Antagonist activity at hUII-activated RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma by BRET assay (Rvb = 8.26 +/- 0.09 No_unit)
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 663.82, ALogP 7.89, HBA 5, HBD 2, PSA 100.26, QED 0.13
Compound (SMILES): CC(=O)[C@@H]1CSCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)C1
InChIKey: TYWKQDHRHCEMHV-BKXMQGTDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-COV2 main protease assessed as dissociation constant by analytical ultracentrifugation analysis
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1872.24
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: YXAWMYFGCQXIKQ-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.46, ALogP 2.46, HBA 6, HBD 1, PSA 103.42, QED 0.47
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C)CC1
InChIKey: LZFRXVDFWSICKZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 601.78, ALogP 4.08, HBA 10, HBD 1, PSA 97.64, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1ccc(OCCCCSC(=S)N2CCCCC2C)cc1
InChIKey: LVKPJLCFXSUYOI-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.63, ALogP 4.41, HBA 6, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-LQOIGFFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCCCNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2
InChIKey: VUFZNZYBOGBFPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 3.6, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CON(C)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FHDVLATZZLBSRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.48, ALogP 4.35, HBA 4, HBD 1, PSA 112.95, QED 0.28
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: ZSVPCGICTHFCFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 516.66, ALogP 5.5, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2cnc(Nc3ccccc3Cl)nc2NCCCNC(=S)NCCC(=O)O)cc(OC)c1
InChIKey: GZVXNGBVVWDXOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 588.09, ALogP 3.88, HBA 9, HBD 6, PSA 158.76, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2cccnc2)cc1
InChIKey: SUTCFEOOYVXPCI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 > 2049 nM (pChEMBL 5.688000202178955)
Descriptors: MW 507.51, ALogP 6.39, HBA 4, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 576.75, ALogP 3.87, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2CC1
InChIKey: DXWIYFJWZGEVJW-JYFHCDHNSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 647.68, ALogP 4.89, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: UVZNMKLHIOHOBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 526.04, ALogP 5.62, HBA 7, HBD 2, PSA 97.84, QED 0.33
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIKey: MHBKUCFDNISLNC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.86, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1
InChIKey: LLKYJWZIPYEQJN-HXUWFJFHSA-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 619.09, ALogP 4.9, HBA 7, HBD 2, PSA 99.69, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cccnc3F)c2)cc1Cl
InChIKey: CZQZCZRNCJUQHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 309.73, ALogP 4.47, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): Cc1cccc2c1C(O)CCO2
InChIKey: KYCJPMMFWPHVRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd = 131000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)ccn1
InChIKey: ZKEAUHFQWFJBSA-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)
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 388.51, ALogP 4.76, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: OTOUBBXYRDHIPW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.65, ALogP 4.89, HBA 7, HBD 1, PSA 93.89, QED 0.34
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)c(F)c(F)c1)c1ccc2c(c1)OCCn1nccc1-2
InChIKey: UQCPVVQGHBNHKZ-WRRDZZDISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 442.44, ALogP 3.24, HBA 5, HBD 2, PSA 68.18, QED 0.61
Compound (SMILES): CCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: VHLUVJHGVJVBOS-HBSHOIKCSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of N-terminal GST-tagged human NSD2 (941 to 1240 residues ) expressed in Escherichia coli using 3[H] SAM as substrate measured after 30 mins by biochemical assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 611.79, ALogP -1.05, HBA 7, HBD 9, PSA 250.49, QED 0.05
Compound (SMILES): Cc1oc2ncn(CCN(C)C)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: ZADSZMCBHZSPAY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed as DNA methylation using pdI-pdC DNA as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 150 mins by radioactive methylation assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.45, ALogP 0.15, HBA 9, HBD 2, PSA 153.42, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)C2CCOCC2)CC1
InChIKey: KCYPLTHEFYHLMS-ZZXKWVIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage clamp method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 407.31, ALogP 2.56, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CN1CCC[C@@H](Nc2cc(C(F)(F)F)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIKey: BGHBRFNKKNQTOB-LLVKDONJSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodium Pyruvate+0.05 mM Beta-mercaptoethanol (1000× stock)+Pen-Strep). Cells were differentiated in bulk with 0.5 μM phorbol 12-myristate 13-acetate (PMA; Sigma #P8139) for 3 hours, media was exchanged, and cells were plated at 50,000 cells per well in a 384-well flat-bottom cell culture plates (Greiner, #781986), and allowed to differentiate overnight. Compound in a 1:3.16 serial dilution series in DMSO was added 1:100 to the cells and incubated for 1 hour. The NLRP3 inflammasome was activated with the addition of 15 μM (final concentration) Nigericin (Enzo Life Sciences, #BML-CA421-0005), and cells were incubated for 3 hours. 10 μL supernatant was removed, and IL-1p levels were monitored using an HTRF assay (CisBio, #621L1PEC) according to manufacturers' instructions. Viability and pyroptosis was monitored with the addition of PrestoBlue cell viability reagent (Life Technologies, #A13261) directly to the cell culture plate.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.36, ALogP 4.39, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)O)C4)cc1F)(C3)C2
InChIKey: LEVGIVBXCBGHRA-LXALKUJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 457.59, ALogP 4.99, HBA 3, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CCc1nn(C)c(=O)n1-c1ccc2c(c1)OCO2
InChIKey: DFJQOUHKFHLULA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Inhibition of recombinant His-tagged BBRD7 (unknown origin) to histone H3 (1 to 30 residues) K4/18/23/27Ac incubated for 30 mins by alphascreen analysis
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 247.25, ALogP 0.86, HBA 6, HBD 0, PSA 58.28, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c/c(=N\O)c4ccc(OC)cc4o3)CC2)cc1
InChIKey: JMBCZRHOTMOFHO-FCDQGJHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.51, ALogP 1.89, HBA 8, HBD 1, PSA 121.88, QED 0.44
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BLUWKUTNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)cc1
InChIKey: HBGBYUMHMKMRNZ-FQEVSTJZSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 417.52, ALogP 4.01, HBA 8, HBD 3, PSA 102.91, QED 0.4
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: CSFHYMMLPWPEDF-UHFFFAOYSA-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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.36, ALogP 3.17, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1cccc(CN)c1
InChIKey: HZYYNUSOHBJRNA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.51, ALogP 4.08, HBA 6, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: XOGZVAARDUEXLB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 500.58, ALogP 3.89, HBA 7, HBD 1, PSA 97.55, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)sc2c1
InChIKey: JOOBCMGRFVLNKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 964.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 597.81, ALogP 4.31, HBA 8, HBD 2, PSA 108.63, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccccc3S(N)(=O)=O)nc2-c2ccccc2)cc1
InChIKey: HKKMRTDTKPIQDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 158.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC(F)(F)C3)nc21
InChIKey: RQCXWDFQVAMOLO-UHFFFAOYSA-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 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.38, ALogP 3.66, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): CCc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1C
InChIKey: YBJGEWMEAJHWTP-BJKOFHAPSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 312.6 nM (pChEMBL 6.5)
Descriptors: MW 455.61, ALogP 5.1, HBA 5, HBD 3, PSA 74.74, QED 0.36
Compound (SMILES): CCCCCc1nc(-c2cccnc2)no1
InChIKey: UUTLJOCMWPAEAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.27, ALogP 2.86, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Oc1cc(OCc2ccc(F)cc2)ccc1CNc1ccccc1
InChIKey: PJSROCSXWXZWPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of MAO-B (unknown origin) using kynuramine as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)CC2CNC(=O)C2)c1
InChIKey: YNIDBYYYCQWYSP-VTRRSTFPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 565.03, ALogP 0.87, HBA 8, HBD 4, PSA 163.67, QED 0.24
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C34CCC(C(F)(F)F)(CC3)CC4)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: UHLUXVPCAKJTGJ-MXZAQFNOSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 642.77, ALogP 5.31, HBA 7, HBD 1, PSA 90.9, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](N)C(=O)OC)c1
InChIKey: OQKHEXPFNSCIHH-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 548.6, ALogP 0.31, HBA 11, HBD 3, PSA 171.92, QED 0.25