lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(F)cc(OCc2cccc3nc(N)nc(N)c23)c1
InChIKey: QSISRBIBWYHJGF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 309.3, ALogP 2.38, HBA 6, HBD 2, PSA 110.84, QED 0.77
Compound (SMILES): Cc1[nH]c2c(=O)n(-c3ccccc3)c(SCC(=O)NC3CCCCC3)nc2c1C
InChIKey: BALGQQLOEAXWTD-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 3.87, HBA 5, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: RTRNJQOBEOISFQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 447.5, ALogP 4.01, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: WTKYHVUVQSLNBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@@H](O)C3)cc2)c1
InChIKey: SEXQYDWLUQKHJQ-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.59, ALogP 4.11, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCC5)ccc3C)ccc2n1
InChIKey: SDVZKQSDNMFMHZ-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.53, ALogP 5.68, HBA 4, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CCNc1nc(NCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: JSWJSFQSZOCUKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 3.69, HBA 6, HBD 2, PSA 68.3, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CC1CC1
InChIKey: XTUJKAVJVVXQJU-ZOOXZOTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.55, ALogP 5.27, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JDCPQGXAZCZLPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in auto-PARsylation incubated for 90 mins in presence of bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 266.26, ALogP 2.32, HBA 4, HBD 1, PSA 64.21, QED 0.73
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(C(=O)NC(CO)CO)cc2C3=O)c(F)cc1F)c1ccsc1
InChIKey: VRJPQYRNMMQDNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 579.58, ALogP 4.23, HBA 8, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1C
InChIKey: GFHLXZJWIUHXCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 447.5, ALogP 4.62, HBA 6, HBD 2, PSA 102.9, QED 0.31
Compound (SMILES): COc1ccccc1NCc1nc(-c2ccncc2)n[nH]1
InChIKey: YQQMTONPSVGVKP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)ccc2N1
InChIKey: NGVJHXBKRDWBLJ-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 471.94, ALogP 5.41, HBA 5, HBD 4, PSA 94.48, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UBXBHXGYYBYXOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK auto-phosphorylation at Y223 in human U2932 cells measured after 4 hrs by chemiluminescent assay
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 647.78, ALogP 6.25, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ncc(CS(C)(=O)=O)cc1-2
InChIKey: UOKIJOMSTWVTHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.97, ALogP 4.15, HBA 7, HBD 0, PSA 87.49, QED 0.55
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): c1cn(-c2cc(NC3=NCC4(CN5CCC4CC5)N3)ncn2)cn1
InChIKey: PYNFQASCQZJOPB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.39, ALogP 0.5, HBA 8, HBD 2, PSA 83.26, QED 0.84
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: XCWSWDFFVMIYDZ-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.17, ALogP 4.28, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: QPYISJMTYHPQCR-HOCLYGCPSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.69, HBA 5, HBD 2, PSA 68.82, QED 0.83
Compound (SMILES): Cn1cc2cc(N(CC(=O)N3CCC[C@@H](N)C3)S(=O)(=O)c3ccc(C#N)cc3)ccc2n1
InChIKey: HSNZPUJNVODHJM-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.54, ALogP 1.59, HBA 7, HBD 1, PSA 125.32, QED 0.63
Compound (SMILES): CNC(=O)c1cc(Br)c[nH]1
InChIKey: HQGRBJIXXLIGLE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to partial length human DNA-tagged CBP (R1081 to G1197 residues) expressed in bacterial expression system by qPCR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 203.04, ALogP 1.14, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: APSUQTUECGOMFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(C[C@@H](C)O)nc34)c(C)cn2)c1
InChIKey: VYMNGUXXARQKJB-OAHLLOKOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: SABXRMWBGGNRRQ-VNXSDAFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 850.32, ALogP 6.72, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): CCCCCOc1cc2c(cc1OC)CC1COC(=O)N1C2
InChIKey: OLQDZYLLRQMBSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 305.37, ALogP 3.14, HBA 4, HBD 0, PSA 48, QED 0.76
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2cccs2)=NC1c1ccc(F)cc1Br
InChIKey: UFLRMSFPQNNSCI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.41, ALogP 3.89, HBA 7, HBD 1, PSA 63.16, QED 0.6
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC=C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZYQXEQWRJPBIOU-NZPOSQPQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1485.76
Compound (SMILES): OC(CN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1)c1ccccc1
InChIKey: OXMXFLBOVMILOO-QBHOUYDASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1
InChIKey: HSAIDXNOFNJTBF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: High-Throughput Screening Assay: Day 1Step 1. Add 50 μl anti-mDial (1:160 dilution in 0.1M NaHCO3 pH 9.6)/well. Incubate overnight at 4° C.Day 2Step 2. Use the plate washer to aspirate anti-mDial and wash plates 4× with PBS 100 μl per well per wash.Step 3. Add 180 μl 3% BSA in 1×PBS. Incubate for 1.5 hrs at room temperatureStep 4. Use the plate washer to aspirate the blocking solution and wash 5× with PBS 300 μl per well.Step 5. Add 50 μl of mDial containing lysate (85 μg) and incubate at RT for 3 hours.Step 6. Aspirate the lysate and wash the plate 5× (100 μl) on the plate washer.Step 7. Add 25 μl PBS to the wells.Step 8. Add 0.5 μL compound per well.Step 9. Add 24.5 μL GFP RAGE tail (125 nM) into each well for 2 hrs at room temperature.Step 10. Aspirate and wash 5× with PBS (100 μL) on the plate washer.Step 11. Add 100 ul PBS in each well.Step 12. Detection: Read on fluorescence plate reader excitation 435 nm and 485 nm emissionCompounds that blocked the binding of RAGE tail to mDial by 50% or more were subjected to 4 point dose response: 10 μM, 1 μM, 0.1 μM and 0.01 μM.Compounds that showed dose dependence were then subjected to secondary screen:Kd DeterminationsA number of representative amino and amido compounds of this invention were or can be tested for their inhibitory activity. The amino and amido compounds of the invention along with their available Kd values, as determined using conventional methods to those skilled in the art, are listed below in Table 1.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 304.32, ALogP 4.54, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CN1c2ccccc2C(N2CCOCC2)c2ccccc21
InChIKey: LYLYGAKMNMVFHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 280.37, ALogP 3.19, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: OYOOOLZFBKNGEJ-MLBVKCQFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)COC2)C(=O)O
InChIKey: IFUIGRBRINDTIJ-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant homomeric rat GluK1 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 241.2, ALogP -2.02, HBA 6, HBD 3, PSA 127.41, QED 0.56
Compound (SMILES): O=c1c(/C=N/c2ccc(F)cc2O)coc2ccc(Br)cc12
InChIKey: AGNJQXXFIRSHLS-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.15, ALogP 4.15, HBA 4, HBD 1, PSA 62.8, QED 0.7
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccncn4)C3)c(N)c2c1C
InChIKey: JXLAZXAPSSFGFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 355.43, ALogP 1.3, HBA 8, HBD 2, PSA 109.92, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C=O)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DJLSISNWFPSQCS-JFGZAKSSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.56, ALogP 1.75, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccccc3)c12
InChIKey: WRQMDDJZRIRGLV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: GPCIILRUPMETEY-VHHGYJNHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 721.74, ALogP -0.47, HBA 17, HBD 7, PSA 230.36, QED 0.07
Compound (SMILES): Cc1ccc(-c2nnc(-c3cnn(-c4ccccc4)c3C)c3nocc23)cc1
InChIKey: RXEPIZBULZVYEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.41, ALogP 4.75, HBA 6, HBD 0, PSA 69.63, QED 0.46
Compound (SMILES): O=C(NCC1CCCN(C2Cc3ccccc3C2)C1)c1cccc2ccccc12
InChIKey: UVZNMNZCTSODAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.52, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1
InChIKey: UYNNRABFCDICBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 using RLGRDKYKTLRQIRQ as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.34, ALogP 5.07, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): O=C(NCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: RVZMRBALVWDNQK-FPOVZHCZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1
InChIKey: KBWJOQJHXVYEPI-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 623.71, ALogP 5.06, HBA 9, HBD 3, PSA 153.03, QED 0.14
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc21
InChIKey: NVSACWLSRUGEMJ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 512.7, ALogP 4.9, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): CCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1
InChIKey: UKHDHZFUWOGKFY-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.97, ALogP 4.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): C[C@@]1(c2cc(CNC3(C#N)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: YHJPABZBDBCJQX-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.41, ALogP 2.78, HBA 5, HBD 2, PSA 74.2, QED 0.89
Compound (SMILES): CCc1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: REPOYTYLMHHIGZ-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 287.41, ALogP 2.81, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc[nH]4)cc3n2)C[C@H](C)O1
InChIKey: HRRIWAIVLUGEOW-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 399.52, ALogP 3.14, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: ABEGTFCLSXRJQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.55, ALogP 5.7, HBA 4, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): NCCCC[C@H](NC(=O)CCCCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NTQZTFSHYLFRPV-QKUYTOGTSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 984.97, ALogP -0.48, HBA 15, HBD 12, PSA 430.21, QED 0.03
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIKey: GWGPHBWDBKASGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 578.63, ALogP 4.01, HBA 9, HBD 1, PSA 117.27, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KULAYSBOYLCMAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 363.83, ALogP 1.97, HBA 4, HBD 2, PSA 101.62, QED 0.87
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1.NC(CO)(CO)CO
InChIKey: NLEYGTPWLBUSHA-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.76, ALogP 3.4, HBA 6, HBD 1, PSA 94.56, QED 0.7
Compound (SMILES): N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
InChIKey: UDGASIIGNCBLSI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.53, ALogP 4.88, HBA 8, HBD 1, PSA 109.74, QED 0.2
Compound (SMILES): C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: ZCTOUSIBFSPSOQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): COc1ccccc1N1CC2(CN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1
InChIKey: HHNGFUDNXPRRFY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.6, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.4
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)c1
InChIKey: QNXVXZVRMUWQDO-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.31, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C
InChIKey: UAGQSJYIJCFGJT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.41, ALogP 5.26, HBA 4, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): N[C@H]1CC[C@@](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIKey: ANLVMSBBWJNZSY-LBEPJEHYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.07, ALogP 5.38, HBA 6, HBD 3, PSA 97.11, QED 0.38
Compound (SMILES): O=C(NC1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)nc1Cl
InChIKey: CRWOMNWHLXXELU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 403.31, ALogP 4.26, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1O
InChIKey: PXJZRFLBUBYEPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human N-terminal GST-tagged BRD2 bromodomain-1 (65 to 187 residues) expressed in Escherichia coli expression system after 120 mins by TR-FRET assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 341.44, ALogP 2.96, HBA 5, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccsc12
InChIKey: MQQJPZHXGJGMDE-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 11.64 nM (pChEMBL 7.929999828338623)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccncc1)n2CCN1CCOCC1
InChIKey: VXJITXOQRLSZAZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.54, ALogP 3.82, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1
InChIKey: SEXQYDWLUQKHJQ-DEOSSOPVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.59, ALogP 4.11, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1)B(O)O
InChIKey: RSYNCSWIHKUMQE-SFTDATJTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 425.34
Compound (SMILES): OC12CC3CC(C1)CC(NCc1cc(C4CC4)on1)(C3)C2
InChIKey: KPGNNUHGVDHBFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 2.73, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Cn1ccnc1CCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: ULBCSYUKODTPKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.86, ALogP 4, HBA 5, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(O)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: MYIGQQDEMVIHBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): Fc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: ISFYTUFWAZIQML-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)c(C)n1
InChIKey: GBJZXKAWZPIEBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 422.89, ALogP 5.95, HBA 5, HBD 0, PSA 52.31, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: LIMHWCZODBAXBC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 38.14 nM (pChEMBL 7.420000076293945)
Descriptors: MW 547.46, ALogP 6.21, HBA 4, HBD 4, PSA 112.9, QED 0.18
Compound (SMILES): Cn1nc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: XJVLZMXTKYPEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.08, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
InChIKey: RRELDGDKULRRDM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Affinity Phenotypic Cellular interaction (Inhibition of BCL6 co-repressor (BCoR, M2H assay/Bright-Glo luciferase assay in HEK293T cells, Promega)) EUB0000316c BCL6
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.85, ALogP 4.43, HBA 6, HBD 2, PSA 102.73, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](C)c1ccccc1)B(O)O
InChIKey: NUYQIFLRVLIZGY-YYWHXJBOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.34
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N(CC=C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FQGHEJYYAATQJU-DMJQPPRDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed as induction of RlucII-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1524.8
Compound (SMILES): COc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: VXJMKKDFKLQCQL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch electrophysiology method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 458.54, ALogP 2.08, HBA 9, HBD 1, PSA 105.09, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nn1
InChIKey: NBQLUWFEXQUNQE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: SLDIYKGJUGCLEE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of mitoxantrone induced cytotoxicity by measuring cell viability after 72 hrs by MTT assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: IRQCHFVTFWRVCS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468, ALogP 3.36, HBA 7, HBD 2, PSA 105.23, QED 0.65
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCO4)c23)CC1
InChIKey: YYLDWCWCEOVUNR-JOQLWKCKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.45, ALogP 3.09, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): CN1Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIKey: BJXZWHLUHLDGNK-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from recombinant homomeric rat GluK3 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 254.25, ALogP -2.11, HBA 6, HBD 3, PSA 121.42, QED 0.57
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C
InChIKey: JSXUDEUMWQFINT-VCHYOVAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCalpha (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.54, ALogP 4.26, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccnc3[nH]cc(C#N)c23)cc1
InChIKey: WLWLJICVBJTDSS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 233.27, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): C=CCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: PQGAYEPLMTVXRS-QTGBQFRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.56, ALogP 3.52, HBA 4, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C)cc2F)c(C)n1
InChIKey: GVHWCKYZRNCSMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.47, ALogP 5.6, HBA 5, HBD 0, PSA 52.31, QED 0.44
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1
InChIKey: PWBGJWXZCVEGPE-GBIZBUSJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 560.64, ALogP 1.51, HBA 10, HBD 3, PSA 155.42, QED 0.34
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: RNDTWASJYWHUOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1
InChIKey: ADHKYAXGWCBOHI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 expressed in sf9 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 2.61, HBA 5, HBD 1, PSA 79.79, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1C
InChIKey: JMVDIGHUQAXWIE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of FLAG-tagged Mnk2 (unknown origin) transfected into HEK293 cells incubated for 30 mins followed by ATP addition measured after 30 mins by Western blotting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.46, ALogP 4.36, HBA 5, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCCC4)ncn3)c2[nH]1
InChIKey: HBHKVPAWYUUWKL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.31, ALogP 5.07, HBA 6, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nc[nH]c2c1
InChIKey: CYHLTYJBLZQCBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.87, ALogP 3.82, HBA 5, HBD 2, PSA 105.05, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C(NCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: VPQPZHLNSRAJRK-WMZOPIPTSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51