lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)CNCC12C(c1ccc(Br)cc1)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: SCOUCXHLIZREQG-XHLNEMQHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 20620 nM (pChEMBL 4.690000057220459)
Descriptors: MW 809.61, ALogP 7.51, HBA 5, HBD 3, PSA 81.64, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(Br)c2)cc1
InChIKey: MYXNSCNOAFRTII-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: MZNPTTQFPOIFFO-RRHSQXQGSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 407.3, ALogP 4.42, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): Clc1ccc(Cn2c(CC3CCCCC3)nc3ccccc32)cc1
InChIKey: YVTWCKPMEXRMFW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 338.88, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: ZJVCOZGAILQSJE-BMRFZXAMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.58, ALogP 2.9, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: ITHHCSHJQUSYMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C4(O)CCC4)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: ZLCYRWCAGRRJAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.57, ALogP 5.2, HBA 5, HBD 3, PSA 96.35, QED 0.34
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4ncccn4)CC3)cc1)C2=O
InChIKey: CCKJHBHIRACRHP-QNGOZBTKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.49, ALogP 3.21, HBA 6, HBD 1, PSA 115.48, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C
InChIKey: ZFFQUKVWTLUZRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human U937 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 558.68, ALogP 4.65, HBA 9, HBD 2, PSA 91.43, QED 0.36
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCO3)CC2)n1
InChIKey: SRBNCTZWNGFYDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.97, ALogP 3.12, HBA 6, HBD 2, PSA 83.3, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(c2ccccc2)=N1
InChIKey: UIIDPEAWDOFXDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 470.57, ALogP 5.43, HBA 5, HBD 1, PSA 69.15, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(O)C4CC4)c3c2)ccc1F
InChIKey: MHNLSNPERHDYEH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.37, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: CBYXVQBGBJLCNV-HAXVUBKRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1646.89
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F
InChIKey: HFDIDYBEUWMXSL-RRAJOLSVSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 639.74, ALogP 2.32, HBA 9, HBD 4, PSA 175.06, QED 0.22
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCO)CC3)cc2oc1=O
InChIKey: IEMVOQOAOQXSRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.44, ALogP 2.88, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: DWDAPLPOAPTGJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: LRMWPUURCIXKOC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in membranes incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@](C)(F)C(=O)O)c3)CC2)c1
InChIKey: OBSQOGHKCGMNEP-ZOJRQMPKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 458.55, ALogP 6.49, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3noc(Cc4ccccc4)n3)cc2)c1
InChIKey: KPGBMURBITWUBB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.42, ALogP 4.03, HBA 6, HBD 2, PSA 97.48, QED 0.36
Compound (SMILES): COc1cc(N(CC(C)C)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: LZUONRJVPFJDGZ-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 436.48, ALogP 5.08, HBA 5, HBD 1, PSA 79.73, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccco1
InChIKey: LKXRSFQDUFXVGE-IZZNHLLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.61, ALogP 4.81, HBA 5, HBD 1, PSA 84.14, QED 0.36
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: ZHUSGNBPGSZQLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.4, ALogP 2.99, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): C[C@H](CCC1(O)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XPZFUCJHIWIETF-NMQWMWRVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.62, ALogP 5.87, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)NCC(C)(C)C)c2)c1
InChIKey: GJKQZFJOCTXOHB-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 545.72, ALogP 4.7, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): O=C(NCc1cccnn1)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: BHMVKMBXOACNPN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.95, ALogP 2.77, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OXYYJUKEPAWAMK-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.89, ALogP 3.81, HBA 8, HBD 0, PSA 109.11, QED 0.39
Compound (SMILES): CSc1cccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)c1
InChIKey: JVGIOGOGDGLSGQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 365.46, ALogP 4.59, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1Cl
InChIKey: JOYBYDMIKBONLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.23, ALogP 6.55, HBA 4, HBD 1, PSA 72.19, QED 0.33
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: XBZDKDNYELJFTM-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.62, ALogP 3.51, HBA 12, HBD 6, PSA 209.89, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIKey: QANISBTUIXWIKD-JMJMSVOMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 838.86, ALogP 4.21, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC(=O)C3CC3)N3CCN=C23)nc2ccccc12
InChIKey: ZEEIEDLWUIHWCQ-GOSISDBHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.61, ALogP 1.87, HBA 10, HBD 1, PSA 125.84, QED 0.53
Compound (SMILES): O=C(NCCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1)C(=O)NC1CCCC1
InChIKey: TWJNDXFEOOUBGG-KZNAEPCWSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.45, ALogP 1.02, HBA 5, HBD 4, PSA 99.69, QED 0.59
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C
InChIKey: DBBQRLYYNNWGPM-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) by isothermal calorimetry
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 2, PSA 102.93, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: COTAYYRQWKOPQT-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 414.85, ALogP 2.45, HBA 5, HBD 2, PSA 98.65, QED 0.63
Compound (SMILES): CN(C)c1nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc2s1
InChIKey: FXKMVTAKVQDJJT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 451.56, ALogP 2.87, HBA 9, HBD 2, PSA 98.89, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: KBJFVQGMYRFZEX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.49, ALogP 5.97, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@]3(C)CC[C@H]2S3(=O)=O)c1
InChIKey: OCEVYHBEVRPQEN-TYCQWZJGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.95, ALogP 3.36, HBA 6, HBD 2, PSA 114.51, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN(C)CCO
InChIKey: AUFSXIYCIRDGIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.7, ALogP 2.14, HBA 9, HBD 2, PSA 80.23, QED 0.51
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(I)c3)ccc12
InChIKey: JWSCOTQTZBAQLB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.26, ALogP 4.22, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccc(F)cc2)c1C(=O)OC
InChIKey: HWTZWOQJVQJVKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 495.77 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.37, ALogP 3.8, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCC(c3ccccn3)CC2)c1
InChIKey: TVMUAXPFJKYAST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.44, ALogP 3.6, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): NC(=S)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OLHQWZZXQDNNEE-BBBNYMBOSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.42, ALogP -3.12, HBA 12, HBD 5, PSA 214.72, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCO
InChIKey: PHDWDKAVJAUZQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.55, ALogP 3.94, HBA 8, HBD 3, PSA 104.54, QED 0.32
Compound (SMILES): COc1cccc(-c2ccc(CNCCc3c[nH]c4ccc(OC)cc34)o2)c1
InChIKey: PSIVUIKUCMHEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 376.46, ALogP 4.78, HBA 4, HBD 2, PSA 59.42, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: YWNNZVOAUVSVFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 617.84, ALogP 8.12, HBA 6, HBD 2, PSA 81.07, QED 0.12
Compound (SMILES): CC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1
InChIKey: ZKFHXZCNNNQGFW-OHCBOFHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 552.68, ALogP 0.18, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(O)cc1
InChIKey: GACYFVHJTJAISZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): Cn1c(Nc2ccccc2)nc2cc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)ccc21
InChIKey: FANWPWCVAWPBHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.94, ALogP 5.5, HBA 7, HBD 2, PSA 72.07, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: CMVAAKLGZJHFOY-MHDIRSDWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of digitonin by IFN reporter gene assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 692.55, ALogP 1.22, HBA 19, HBD 5, PSA 248.99, QED 0.15
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-n2cccn2)c1
InChIKey: QWXYCBJVEKGULU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant KAT6A (unknown origin) expressed in C57BL/6 mouse embryonic fibroblasts assessed as reduction in cell proliferation supplemented with fresh medium containing compounds every 48 hrs after for 168 hrs under low oxygen condition
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 378.36, ALogP 1.77, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): COc1cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc(OC)c1
InChIKey: QJCYFTPHOCCBEH-PHDGFQFKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 772.21, ALogP 4.28, HBA 8, HBD 7, PSA 225.25, QED 0.07
Compound (SMILES): CC(C)(O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: HYBPDSUAUPYOSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.4, ALogP 3.54, HBA 6, HBD 3, PSA 86.72, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2Cl)s1
InChIKey: IWZSXNAYGNWSMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@](C)(CCCN)NC1=O
InChIKey: HHOGWWDVNIGYKA-SBIVXXCSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1634.88
Compound (SMILES): N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3CC(C1)C(NC[C@H]1CC[C@H](O)CC1)C(C3)C2
InChIKey: OUGMUGYSBJWGNL-DIRSZTFJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.14, ALogP 5.36, HBA 7, HBD 4, PSA 105.89, QED 0.34
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: APAUKSJDKUJXIS-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.67, ALogP 2.02, HBA 5, HBD 4, PSA 133.63, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3ccsc3)no2)cc1
InChIKey: SYXYYVJJCFOORS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(C(F)(F)F)c2)C3)n(C)c1=O
InChIKey: FSPXFKQAILTVQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 407.4, ALogP 1.51, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccccc4)c(=O)n3C2)cc1
InChIKey: ZIFSKMJYROXJDZ-GZTJUZNOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 749.89 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.43, ALogP 1.8, HBA 6, HBD 0, PSA 46.83, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(OCCc3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: BNSRTUZWFZBOJW-NUWOTIPASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 692.82, ALogP 5.84, HBA 8, HBD 4, PSA 173.57, QED 0.07
Compound (SMILES): C[C@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: SJEUBPPXBQTDKG-ZDUSSCGKSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 378.91, ALogP 1.93, HBA 6, HBD 3, PSA 94.3, QED 0.68
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccc3[nH]ccc3c2)C1=O
InChIKey: WVGGJQVCOTYFPV-FQEVSTJZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.37, ALogP 2.23, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1F
InChIKey: QYOMEYPVKYGUEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COCCN1CCC(Nc2nccc(-c3cnn4c3CCCC4)n2)CC1
InChIKey: AKRNKIGWLAVTLG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.47, ALogP 2.2, HBA 7, HBD 1, PSA 68.1, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: BNNJLQBJRPWKPI-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 460.58, ALogP 2.48, HBA 6, HBD 2, PSA 92.15, QED 0.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FHASZHUQQPMTFZ-WSCXZWOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of 0.5 ug/ml ephrinA5-induced human EphA4 tyrosine phosphorylation expressed in HEK293AD cells preincubated for 20 mins followed by ephrinA5 stimulation for 20 mins by immunoblot analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1402.63
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIKey: IHGOJNWFGIOWTK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490, ALogP 2.94, HBA 7, HBD 2, PSA 83.5, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(CC3CC3)CC2)cc(C(C)(C)C)c1O
InChIKey: SIRLUGBOFZZNOC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 435.66, ALogP 5.5, HBA 4, HBD 1, PSA 39.6, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cc(Cl)ccc32)cc1
InChIKey: GBGUZOXTJDMNRI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.89, ALogP 3.23, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC2
InChIKey: LXIFHRQYJXNBEP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.51, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccnc3)n2)n(C2CCCCC2)n1
InChIKey: HORUTYLJBUHTPR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 4908 nM (pChEMBL 5.309999942779541)
Descriptors: MW 366.43, ALogP 2.38, HBA 8, HBD 1, PSA 103.41, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccn1)CCO2
InChIKey: XQUOWYVEKSXNET-RYGJVYDSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 expressed in HEK293 cells at -60 mV holding potential by manual patch clamp electrophysiology method
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 537.54, ALogP 4.65, HBA 7, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AMRVVLGYSQKIMV-KMAVCZJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 646.74, ALogP 0.15, HBA 8, HBD 5, PSA 196.87, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCCO)cc1Cl
InChIKey: UYZHGPXBEKLXKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.93, ALogP 2.13, HBA 5, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: FKJFAUSZKZYNCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 477.58, ALogP 3.88, HBA 5, HBD 2, PSA 60.08, QED 0.46
Compound (SMILES): Cc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C
InChIKey: RLSYUMYWJBGGGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.89, ALogP 4.47, HBA 5, HBD 1, PSA 66.32, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: STIRPFQHXPILJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): COc1cc(CCNC(=O)C2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: RAJQFQQZUNPQKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 3.28, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCCC5)cc4)n3)CC2)cc1
InChIKey: SVFQWNMUBYSIPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system musing FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.67, ALogP 4.64, HBA 8, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CCCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: ZRAIFIZTCMPNEE-CMBBICFISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 381.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.67, ALogP 5.76, HBA 3, HBD 3, PSA 60.16, QED 0.16
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1
InChIKey: GPAVHWNLQIBJCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: NAGIMKJAUDLRFH-XHPANXIASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: ARAZWGAZTSHNHP-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 555.6, ALogP 5.4, HBA 5, HBD 3, PSA 119.11, QED 0.33
Compound (SMILES): CCCCCCc1ccc(COc2cccc(C(=O)NO)c2)cc1
InChIKey: KNYDSGICZDSSGT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.42, ALogP 4.51, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccc(F)cc1
InChIKey: CSSOHNMOVPYXEP-UNVCSADESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.79, ALogP 4.21, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1Cl
InChIKey: UAKNSRDQWPLPHH-LGJNPRDNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in human HepG2 cells cotransfected with CYP3A4 incubated for 23 hrs by luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 436.3, ALogP 6.61, HBA 5, HBD 0, PSA 52.03, QED 0.23
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2cnnc2[C@H]1c1ccccc1
InChIKey: BMAAJBBKZDCAKZ-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.8, ALogP 4.2, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of anti 6His antibody-labeled terbium cryptate binding to human wild-type full-length 6His-tagged d2-labeled STING measured after 4 hrs by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C(F)(F)F
InChIKey: SUGZGJPNARHPMK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human U937 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 610.68, ALogP 6.51, HBA 8, HBD 2, PSA 82.2, QED 0.27
Compound (SMILES): Clc1cnc(NC2CCCCC2)nc1-c1c[nH]c2cccnc12
InChIKey: NZDHMGOJDIRDGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) after 4 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: OSCRFGZIFNWYIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.64, ALogP 3.91, HBA 8, HBD 3, PSA 119.92, QED 0.44
Compound (SMILES): CCOC(=O)CN(C)C(=O)[S-].[Na+]
InChIKey: REUXDXOFXVYWHT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 177.22, ALogP 0.53, HBA 3, HBD 1, PSA 46.61, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)o2)cc1
InChIKey: BACDMNWGHOEOCU-WOJGMQOQSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TDP2 using 18-mer single stranded 5'-32P-labeled cordycepin DNA substrate incubated for 15 mins by PAGE analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 406.37, ALogP 3.88, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N
InChIKey: KWESEOYSTBXZIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant C-terminal hexahistidine tagged JAK3 JH1 catalytic domain (811 to 1124 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.48, ALogP 3.74, HBA 7, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CC(=O)Nc1c(C#N)cnn1-c1ccc(S(=O)(=O)NC(C)=O)cc1
InChIKey: NHYPPBCIAHGQDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 61.24 nM (pChEMBL 7.210000038146973)
Descriptors: MW 347.36, ALogP 0.53, HBA 7, HBD 2, PSA 133.95, QED 0.83