lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1cncc(-c2cnc3ccccn23)c1)c1ccc(N2CCCC2)nc1
InChIKey: XVRRLWMWIRHFPC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.49, ALogP 4.56, HBA 6, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): Cc1cnc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cn1
InChIKey: OKCYRFPVWRGQBV-CPSFFCFKSA-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 350.41, ALogP 2.01, HBA 7, HBD 2, PSA 92.16, QED 0.71
Compound (SMILES): O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MXEZQEFCKXVMFN-FXBPXSCXSA-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 392.53, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: FSVADAMYVYABPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 698.4 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.45, ALogP 4.82, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: PQOGJESGKNBNIP-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 451.41, ALogP 5.28, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC[C@H](C)C1
InChIKey: YVZAOMPTMZSWIQ-AWEZNQCLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.47, ALogP 1.89, HBA 8, HBD 1, PSA 97.42, QED 0.71
Compound (SMILES): C[n+]1cncc(Br)c1
InChIKey: KFAKEMDBMUVYCL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: DAVVODNKYJQZJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CNC3CC3)CC4)nc2N1C1CCCC1
InChIKey: OSBPICGFSLCYPI-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 519.65, ALogP 3.37, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4ccccc4c(=O)n3-c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1
InChIKey: QLWJAWUGKVXLMH-DHUJRADRSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 807.9, ALogP 2.67, HBA 11, HBD 2, PSA 177.24, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: GQHMLIZFPOPOFO-MUUNZHRXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.69, ALogP 5.58, HBA 8, HBD 3, PSA 106.76, QED 0.2
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(C3CC3)n2)cc1C(F)(F)F
InChIKey: YAYNYEURQAEQDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.45, ALogP 3.39, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): Clc1cccc2sc(CCCN3CCN(c4ccccn4)CC3)nc12
InChIKey: QVHPJLAUHGFQOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)NS(=O)(=O)c3ccccc3Cl)C2)nc1
InChIKey: XFOOXOCSAXINFV-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 459.94, ALogP 0.65, HBA 7, HBD 3, PSA 151.56, QED 0.59
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: OKISKGIPUPRZPL-SFCXHYMASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 809.44, ALogP 6.51, HBA 10, HBD 2, PSA 141.89, QED 0.12
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1c[nH]nn1)c1nnc(C)n1-2
InChIKey: CAFIQDSDKILBAO-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.99, ALogP 3.62, HBA 8, HBD 2, PSA 113.74, QED 0.45
Compound (SMILES): C#CCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XCTKZCLZAQHMIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.41
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: VAXOTKGRKVHQLH-FJHUEDONSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1782.19
Compound (SMILES): CCNc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: QJFUAKWEQYFJPM-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.47, ALogP 4.75, HBA 4, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCC(=O)N(C)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: KIEKEVDZKHCHOX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 670.7, ALogP 5.64, HBA 9, HBD 2, PSA 118.68, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1n[nH]c2ccccc12
InChIKey: OFPWVHCOBDDZMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.94, ALogP 3.55, HBA 4, HBD 2, PSA 64.26, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cn(Cc4ccccc4)cn3)nc2c1
InChIKey: CNGHHSLVDDSUMU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.39, ALogP 2.85, HBA 6, HBD 1, PSA 82.03, QED 0.59
Compound (SMILES): CCCCCc1nnc(NC(=S)NS(=O)(=O)c2ccc(C)cc2)s1
InChIKey: MGLVZTMWFGPIGD-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 53780 nM (pChEMBL 4.269999980926514)
Descriptors: MW 384.55, ALogP 3.25, HBA 6, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): COc1ccc(C(O)c2[nH]c3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: XPJUBVYRMQCUNP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.43, ALogP 2.95, HBA 4, HBD 3, PSA 83.58, QED 0.6
Compound (SMILES): Cc1cc(-c2scnc2C)c(F)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: KPJFDXZUGONENG-PIPMEXSNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.66, ALogP 3.18, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: JBTCILSTBDBZLG-KCAMSAEHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1704.08
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: LEGZZDJWKUCMFX-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.38, ALogP 2.61, HBA 8, HBD 3, PSA 102.91, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1CC1CCCCC1
InChIKey: VBYSCQVUJACHHJ-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 874.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 618.78, ALogP 3.42, HBA 9, HBD 1, PSA 114.45, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: LYSFDDYQLTUFCD-SNVBAGLBSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: OXICLXLJBMPGTO-LMIZGRGHSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 917.19, ALogP 9.39, HBA 10, HBD 4, PSA 183.94, QED 0.05
Compound (SMILES): O=c1ccc2ccc(OC[C@@H](O)CNCC3COc4ccccc4O3)cc2o1
InChIKey: ZCGKGASQTOLJST-MYJWUSKBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.4, ALogP 1.96, HBA 7, HBD 2, PSA 90.16, QED 0.6
Compound (SMILES): CC(c1cccc(-c2cc[nH]n2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: PKGUJPOBSKHYKH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.38, ALogP 3.48, HBA 4, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: RNESJMONQIAVQF-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 526.49, ALogP 5.21, HBA 6, HBD 3, PSA 100.94, QED 0.29
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: ARMVDWHAUCFJAK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 848.93, ALogP 5.38, HBA 11, HBD 4, PSA 208.95, QED 0.09
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChIKey: YZARZFGMYLKGPN-XMHGGMMESA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 536.63, ALogP 7.79, HBA 3, HBD 2, PSA 71.33, QED 0.2
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CSC3)cc1
InChIKey: PPQNZCXDOCDZSE-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 401.49, ALogP 5.03, HBA 5, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VJSOYRZFTRFBFM-MEFZMRIGSA-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 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.71
Compound (SMILES): COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
InChIKey: HKXSBJJCHBFTMB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Covalent inhibition of GPX4 (unknown origin) assessed as inhibition constant incubated for 30 to 90 mins in presence of glutathione, glutathione reductase and NADPH by microplate reader analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.79, ALogP 3.52, HBA 5, HBD 0, PSA 57.23, QED 0.74
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](C)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](Cc1ccc(O)cc1)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: PBMZFJLWRQNJMJ-ZPJHLRTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 3436.96
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(OC)cc2)=C1C
InChIKey: KJKFZWVYQHDFQL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCOCCOCCN)c3)oc12
InChIKey: CRXYXIHBKLDXKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 571.6, ALogP 4.17, HBA 10, HBD 1, PSA 120.84, QED 0.15
Compound (SMILES): COc1ccc(/N=N/c2ccc(C(=O)NO)cc2)cc1
InChIKey: QPPILBUZQLHSJK-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with LED array by fluorescence based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.28, ALogP 3.23, HBA 5, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JBUXPNZZMCNQTC-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 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 504.54, ALogP 4.58, HBA 7, HBD 1, PSA 90.65, QED 0.39
Compound (SMILES): CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC3)CC4)cc21
InChIKey: BHVYMDWQWQIEBZ-IZZNHLLZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Z138 cells assessed as decrease in sDMA modification incubated for 2 days by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.64, ALogP 3.51, HBA 4, HBD 2, PSA 72.88, QED 0.69
Compound (SMILES): CC1CC(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)C1
InChIKey: YQBKSQWTKBMBDM-PXCJXSSVSA-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 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: QWTVWGCSUMSFNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: SLZXMFIZCYCHGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3Cl)s2)c1=O
InChIKey: ITBFOYOQJYPWLR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 349.8, ALogP 2.08, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC=C3F)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NSAVXITUCOTQSN-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 550.68, ALogP 6.12, HBA 8, HBD 0, PSA 86.97, QED 0.26
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(CSC(=O)O)n2)c1C
InChIKey: CWEBRGCEIMHMHT-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.81, ALogP 4.4, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2cnn3C2CCCC2)c2c1CCCC2
InChIKey: WQLCPLUAZAIHKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 550.66, ALogP 4.8, HBA 6, HBD 3, PSA 117.57, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)N1CCC(C(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: PKGLSOYRQQJMRE-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.7, ALogP 5.37, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccccc5)ccc4OC)cc32)c1
InChIKey: YRXQBHZRMFLDLJ-CAPFRKAQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 639.77, ALogP 6.24, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CN(C)CCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: BBPXWJIFZIZQJN-IMIIHFCZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 541.66, ALogP -0.09, HBA 12, HBD 3, PSA 151.03, QED 0.35
Compound (SMILES): C[C@]1(O)C[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2COC3)C1
InChIKey: DJFUDVJAHFSOIL-RKQQLJTISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 30 mins by ELISA assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.35, ALogP 3.22, HBA 6, HBD 3, PSA 87.5, QED 0.76
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: HVGPBVPBRHMVEH-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1443.16
Compound (SMILES): Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: FNQMRVUPQNYGRP-VWLOTQADSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-treated mouse BMDM cells assessed as inhibition of ATP-stimulated IL-1beta release incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 491.61, ALogP 3.48, HBA 5, HBD 4, PSA 121.52, QED 0.38
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIKey: CEAXRQFYPGSWOV-UHFFFAOYSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 610.45, ALogP 5.91, HBA 7, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: QUAMEPWGALLEMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.41, ALogP 4.14, HBA 7, HBD 1, PSA 88.65, QED 0.59
Compound (SMILES): C[C@](O)(Cn1cc(C=O)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: FMBKSXUQVLOBBT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.35, ALogP 3.27, HBA 6, HBD 2, PSA 108.01, QED 0.47
Compound (SMILES): O=C(O)C1=CN(CC/C=C/c2ccccc2-c2ccccc2)CCC1
InChIKey: VOVIREXTTWWVLT-WUXMJOGZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.43, ALogP 4.82, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C(C2=O)C2(C)C(=O)C3(C)C(c3ccccc3)=C2c2ccccc2)CC1
InChIKey: UIUZCPPYQICTIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed as inhibition of dopamine stimulated [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 603.76, ALogP 5.42, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccccc1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: BDWVFILJBQKRFC-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: ZJVGZWWTWGRGFK-DHDCSXOGSA-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 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(=O)C1
InChIKey: MHMPZSOMHQSWEN-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta by LanthaScreen TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.51, ALogP 1.73, HBA 8, HBD 2, PSA 130.75, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PPEZNNTYFJFRGE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.64, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): COC1CC(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)C1
InChIKey: RAFYXCYDQAJQIB-XUJLQICISA-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.46, ALogP 2.06, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(C(=O)NO)c3)s2)n1
InChIKey: VNEPDHLFWWAISE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.53, ALogP 2.99, HBA 8, HBD 3, PSA 117.1, QED 0.23
Compound (SMILES): Cn1ccc(CNc2nc(N)nc3nc(-c4cc[nH]n4)ccc23)n1
InChIKey: NAANRKQCUPNJHU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.35, ALogP 1.34, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4)C3=O)cc2)CC1
InChIKey: NXVZVYHGUMZAHM-QVTSOHHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.6, ALogP 4.07, HBA 6, HBD 1, PSA 80.61, QED 0.52
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CCCCC2)c1Cl)C(=O)OC1CCCCC1
InChIKey: QYKVGDGPGLXGKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.92, ALogP 4.99, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): C=CCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: BOVLEMBWXGRFGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.55, ALogP 5.51, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: CRHYKOKAOCFFLD-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.54, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Cl)cc2)s1
InChIKey: LPOMOQDJBQTHGF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 541.04, ALogP 3.77, HBA 10, HBD 4, PSA 150.45, QED 0.07
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)Nc1ccccc1
InChIKey: ULMBUCNKJDIBOA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO peroxidase activity incubated in presence of H2O2 by amplex red assay
Measurement: IC50 = 95360 nM (pChEMBL 4.019999980926514)
Descriptors: MW 283.36, ALogP 3.34, HBA 3, HBD 2, PSA 49.82, QED 0.72
Compound (SMILES): Cn1ncc2c(Nc3cc(F)cc(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: MLDMJMHCRMZFLO-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 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1
InChIKey: ICKDSWBTYFRFBJ-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 1, PSA 59.47, QED 0.8
Compound (SMILES): Cc1conc1NC(=O)N[C@@H]1CCN(c2ccc3ncc(-c4ccccn4)n3n2)C1
InChIKey: UOWCNQWYMMKNHJ-CQSZACIVSA-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 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.43, ALogP 2.49, HBA 8, HBD 2, PSA 113.48, QED 0.54
Compound (SMILES): Cc1nc(OC(F)F)ccc1C(C)N1CCc2c(C#N)c(Cl)nc(NCC#N)c2C1
InChIKey: ROHREYIOOKLOGX-UHFFFAOYSA-N
Target: Na(+)/dicarboxylate cotransporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWT9
Assay: Inhibition of human SLC13A3 in HepG2 cells by measuring citrus uptake
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.86, ALogP 3.97, HBA 7, HBD 1, PSA 97.86, QED 0.54
Compound (SMILES): CN(C)CCNCc1cc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)ccc1F
InChIKey: HAEUZCCQUNTMLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.55, ALogP 4.05, HBA 5, HBD 2, PSA 60.08, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: LIYTWZDPIGJWAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 309.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.1
Compound (SMILES): CCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c1
InChIKey: JENKZNPGAZCACK-RYUDHWBXSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 transfected in MDCK cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.31, ALogP 0.42, HBA 5, HBD 4, PSA 138.95, QED 0.55
Compound (SMILES): O=C1NC(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VCTLOEWZYIGVBO-BNNQUZSASA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.47, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: RZVCBSGZKOFRJK-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.45, ALogP 0.87, HBA 8, HBD 3, PSA 154.69, QED 0.4
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)N1CCCc2ccccc21
InChIKey: DPFUQJQANIXWDN-WIOPSUGQSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 633.65, ALogP 5.24, HBA 5, HBD 3, PSA 127.25, QED 0.32
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: QTMYFSCQEGCHIT-LFIBNONCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 316.36, ALogP 3.77, HBA 4, HBD 0, PSA 55.02, QED 0.42
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: OVZXUGCOPDRTLO-PPZXLFTNSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1792.18
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCCC(=O)NO)c12
InChIKey: BHJOJVLBZYUYGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.54, ALogP 4.57, HBA 8, HBD 4, PSA 138.19, QED 0.15
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(Cl)c(Cl)c1
InChIKey: GINMVHRTUVVUGZ-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 328.16, ALogP 4.64, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): COc1cc(-c2cccc3[nH]cnc23)cc(OC)c1OC
InChIKey: CFBBPURQTGNHSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: XLARJZRINWFNRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of NSD1 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCCCC3)n2)c1
InChIKey: TVBMTBFUERRQCK-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 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 482.43, ALogP 6.39, HBA 6, HBD 2, PSA 65.97, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: IWBGWMGGKZBJJF-QQHYOGHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1830.21
Compound (SMILES): COc1cc(OC)c(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)O2)cc1OC
InChIKey: UWPJANIOFXYDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.44, ALogP 1.95, HBA 8, HBD 2, PSA 126.18, QED 0.65