lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(O)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CYSDVHNALKAECX-NMUVOBAGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1014.2
Compound (SMILES): CC(C)OP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: PEQTVDTVQHQBMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.35, ALogP 2.66, HBA 5, HBD 1, PSA 95.69, QED 0.8
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: OXCYJIKKVMXIOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.64, HBA 7, HBD 1, PSA 99.35, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: LCMSWGVHKJDKHX-ZFWCQMGFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3517.98
Compound (SMILES): O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-HJXMPXNTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)c(F)c1
InChIKey: ILRGLUAABODDJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.32, ALogP 4.65, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=c1oc2ccccc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4ccccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: NUVVBMDSAGKGGC-PBGHOUHASA-N
Target: Galectin-7 (SINGLE PROTEIN), Mus musculus
UniProt: O54974
Assay: Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in presence of fluorescent probe beta-D-galactopyranosyl(1-4)-2- acetamido-2-deoxy-beta-D-glucopyranosyl(1-3)-beta-D-galactopyranosyl(1-4)-(N1-fluorescein-5-yl-carbonylaminomethylcarbonyl)-beta-D-glucopyranosylamine by fluorescence polarization assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 674.68, ALogP -0.02, HBA 15, HBD 6, PSA 218.72, QED 0.12
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCC1
InChIKey: CZQMPFCNIINMMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.64, ALogP 5.25, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): COc1cc(Nc2ncnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: OGYXEJMRZBYWMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.34, ALogP 4.42, HBA 6, HBD 1, PSA 65.5, QED 0.71
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant human full-length untagged ERK2 (M1 to S360 residues) expressed in Escherichia coli using recombinant ELK1 as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)cc1
InChIKey: VQSPTRMJQBBPEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC4CCOC4)c3c2)ccc1F
InChIKey: QOOQJPOGMSVFBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.37, ALogP 4.19, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCc2ccccc21
InChIKey: IBDVKPRUZGKSPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.47, ALogP 4.93, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1Cl
InChIKey: JRMTVHPMEDOUHD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3C)CC2)cc1Cl
InChIKey: LYNICYGLTYJRMV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1-mediated T cell activation in human Jurkat cells assessed in decrease in PMA/ionomycin-induced IL2 production
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.86, ALogP 3.91, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: SUFOPPWKGFOQKP-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 3390.84
Compound (SMILES): C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: WEYZFBLZVFBVAR-QOWBJJBESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.66, ALogP 2.6, HBA 6, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DHWJFHNJLLGOEU-YGPXUFAZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.159 nM (pChEMBL 9.800000190734863)
Descriptors: MW 3966.5
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: VFCPBVXFGXUUQD-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 694.4, ALogP -1.23, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to TBK1 in human Ramos cell lysate incubated for 45 mins by kinobeads based assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: CIBYNSHRIWRSKF-XJEPUKKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 547.7, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.28
Compound (SMILES): CC(C)(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WCGSCRMHCHWSOJ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.94, ALogP 2.32, HBA 6, HBD 3, PSA 94.3, QED 0.67
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: XNXVLLZYFKJWLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 425.45, ALogP 1.74, HBA 7, HBD 2, PSA 117, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: MDXPQQJSGHVAGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 696.75, ALogP 5.78, HBA 9, HBD 2, PSA 108.5, QED 0.19
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: JNUZADQZHYFJGW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 599.66, ALogP 3.25, HBA 9, HBD 3, PSA 132.55, QED 0.27
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCSSCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GJNQPCWPXQPEOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 681.97, ALogP 8.72, HBA 8, HBD 2, PSA 81.07, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: DGKPSIOJHHBXOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 647.69, ALogP 7.5, HBA 7, HBD 1, PSA 89.99, QED 0.13
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VJCZEZXWUPGIIH-BNZUBNTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting
Measurement: EC50 = 78.89 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): C#CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: QPPDZAQVRNMGGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.32, ALogP 1.88, HBA 5, HBD 1, PSA 95.69, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIKey: WTLRSSATGYETCG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK Assay: TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of substrate. Assays were assembled in 384 well plates where 6 nM of full-length human His-tagged BTK (Life Technologies cat # PV3587) and test compound at varying concentrations were preincubated for 15 minutes at 28° C. Then, 1 uM of TK substrate-biotin and 30 uM ATP were added and incubated for an additional 30 minutes at 28° C. Phospohrylation was detected by adding 62.5 nM Streptavidin-XL665 and TK-Antibody Cryptate diluted 1:100 in HTRF detection buffer (Cisbio cat #62SDBRDF) and incubated for 60 minutes at RT. The plate was read on an Envision plate reader and the fluorescence is measured at 620 nm (cryptate) and 665 nm (XL665). A ratio is calculated (665/620) and converted to POC relative to control and blank wells.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 431.5, ALogP 3.37, HBA 6, HBD 2, PSA 116.47, QED 0.58
Compound (SMILES): CCn1ncc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ncccc65)CC4)ncnc3n2C)c1C
InChIKey: WRPLWRLROFHFJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in antihuman IgE antibody-stimulated CD63 expression preincubated for 30 mins followed by antihuman IgE antibody stimulation and measured after 20 mins by FACS analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.53, ALogP 2.43, HBA 10, HBD 1, PSA 115.34, QED 0.44
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: KJAAPZIFCQQQKX-NDEPHWFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 5.44, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(CNS(=O)(=O)CCC(F)(F)F)c3)ccc12)C1CC1
InChIKey: NTOMZGNNDKIPEH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.49, ALogP 3.95, HBA 4, HBD 3, PSA 103.95, QED 0.47
Compound (SMILES): CC(Oc1ccccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CSWAXADHPUYFGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 348.84, ALogP 2, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: SXKKMGOPECZXNY-JJMBJGOUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Activity at RORbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.6, ALogP 6.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(CCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: VKNADHXUWBBIPI-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MM1S cells assessed as down regulation of c-Myc incubated for 16 hrs by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.59, ALogP 2.22, HBA 8, HBD 0, PSA 79.1, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CC#N)C3)n(C)c1=O
InChIKey: COFGPVTTZHNCPH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP -1.23, HBA 8, HBD 0, PSA 88.85, QED 0.61
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NC34CCC(C(N)=O)(CC3)CC4)nc3cnc4[nH]ccc4c32)CC1
InChIKey: VGQGFYCOZCNACG-RWSJPRBTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.61, ALogP 3.79, HBA 6, HBD 3, PSA 142.48, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(F)c5)CC4)cn3)nccc12
InChIKey: FJLXFYHDLHZPQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) by Alphascreen assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.48, ALogP 3.07, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](N/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2)C1
InChIKey: MATCLQIZQUZJIL-GOUPHMKNSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as reduction in [3H]GABA uptake by measuring remaining [3H]GABA uptake levels preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 375.83, ALogP 3.13, HBA 4, HBD 3, PSA 73.72, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1ncc(CO)s1
InChIKey: BILBXEUAJZPBIW-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition and measured for 10 to 30 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 2.78, HBA 6, HBD 4, PSA 116.92, QED 0.48
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XZXOYWCOHDIXNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7B receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.56, ALogP 6.2, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(F)cc1
InChIKey: ZWOGDTJABZSCJD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCSP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: DPWUIFSNYYMDBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 357.39, ALogP 2.98, HBA 5, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AJPUWDQEPRUPMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7B receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.62, ALogP 5.75, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1ccco1
InChIKey: MRUNWTOEZIGJBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: XHGQHKSZUGARHU-VJTNSULXSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 349.43, ALogP 1.03, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: NVNKICRJZZVDMB-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1
InChIKey: PRZQRZSCFWKYBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of activated recombinant human His-tagged TrkA expressed in baculovirus expression system preincubated for 20 mins followed by ATP/CSKtide substarte addition further incubated for 2 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.48, ALogP 2.94, HBA 9, HBD 1, PSA 116.82, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ARSRPMMXCDOZIA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 expressed in HEK293T/17 cells using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.18, ALogP 3.04, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21
InChIKey: LYYWIICEGIMSTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human GST-tagged ASK1 expressed in baculovirus expression system using biotinylated STK Substrate 3 preincubated for 10 mins followed by ATP addition and measured after 5 hrs by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.16, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): COc1cc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: NFUNPZHOYQJPEH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 657.2, ALogP 3.82, HBA 10, HBD 2, PSA 140.31, QED 0.33
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.22
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIKey: NIGSHUCAVVQZLX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.26, ALogP 2.16, HBA 4, HBD 1, PSA 52.23, QED 0.91
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: RPZIXRBMHRKWST-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: VFYUKZOGWIMWFW-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measured at every 15 seconds over 20 min by spectrophotometric analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.42, ALogP 0.5, HBA 7, HBD 6, PSA 200.49, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WPBXUCGYRGXSCG-LVFYHKNWSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 998.2, ALogP 1.38, HBA 12, HBD 14, PSA 386.44, QED 0.02
Compound (SMILES): Cc1ccc(-c2cnc3nc(C(=O)CCCCCc4ccccc4)oc3c2)cc1
InChIKey: XDHONXIOZAUYDB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of DAGLalpha (unknown origin) by natural substrate assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 384.48, ALogP 6.18, HBA 4, HBD 0, PSA 55.99, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc2cccnc2c1
InChIKey: YMLDFYDEWIBRLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 5036 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Nc1nc(-c2cccc(O)c2)nc2sc(-c3ccccc3)nc12
InChIKey: JCWKGEUAMLOCDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.38, ALogP 3.71, HBA 6, HBD 2, PSA 84.92, QED 0.59
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIKey: KHIRYSLWKHQOIK-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62730
Assay: Inhibition of rat liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: XGWVDWGXBYRXIX-JOCQHMNTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, JAK2 and JAK3 was determined in Z′-LYTE® assays run by ThermoFisher Scientific as part of their SelectScreen Biochemical Kinase Profiling Service. The Z′-LYTE biochemical assay format employs a fluorescence-based, coupled-enzyme format and is based on the differential sensitivity of phosphorylated and non-phosphorylated peptides to proteolytic cleavage. The peptide substrate is labeled with two fluorophores one at each end that make up a FRET pair. In the primary reaction, the kinase transfers the gamma-phosphate of ATP to a single tyrosine, serine or threonine residue in a synthetic FRET-peptide. In the secondary reaction, a site-specific protease recognises and cleaves non-phosphorylated FRET-peptides. Phosphorylation of FRET-peptides suppresses cleavage by the Development Reagent. Cleavage disrupts FRET between the donor (i.e., coumarin) and acceptor (i.e., fluorescein) fluorophore on the FRET-peptide, whereas uncleaved, phosphorylated FRET-peptides maintain FRET. A ratiometric method, which calculates the ratio (the Emission Ratio) of donor emission to acceptor emission after excitation of the donor fluorophore at 400 nm, is used to quantitate reaction progress. Both cleaved and uncleaved FRET-peptides contribute to the fluorescence signals and therefore to the Emission Ratio. The extent of phosphorylation of the FRET-peptide can be calculated from the Emission Ratio. The Emission Ratio will remain low if the FRET-peptide is phosphorylated (i.e., no kinase inhibition) and will be high if the FRET-peptide is non-phosphorylated (i.e., kinase inhibition).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 1.7, HBA 10, HBD 2, PSA 115.16, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(OCCNC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: QUUSOCIUFGWWEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity by Glo-sensor cAMP assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 550.71, ALogP 4.34, HBA 10, HBD 2, PSA 116.54, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(C(F)(F)F)cc1
InChIKey: WVOXPLQUMVLIKP-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: ADNZLWOUBQDGPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 4.27, HBA 8, HBD 1, PSA 81.99, QED 0.49
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CNS(=O)(=O)c3ccccc3)c2)s1
InChIKey: LGEVSTAVRNMFHV-KRWDZBQOSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.73, ALogP 2.17, HBA 8, HBD 2, PSA 143.71, QED 0.41
Compound (SMILES): CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: RGBIVRJIERNIRK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 513.04, ALogP 5.47, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MLXUDJPUEMLBKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.71, ALogP 4.42, HBA 10, HBD 3, PSA 128.79, QED 0.25
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ncccc2NC(=O)c2cccnc21
InChIKey: CJRUIOCIHPGNQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K1 cells after 3 hrs by beta counting method
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1125.39
Compound (SMILES): Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc(C)c1S(N)(=O)=O
InChIKey: XKSNHXULXLMTSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.46, ALogP 1.94, HBA 4, HBD 2, PSA 109.57, QED 0.84
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-VFZHCUGZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 278.44 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2886.52
Compound (SMILES): C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: LAOQYXNUSDEVJK-HLSJUQRUSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of absinthin-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 252.35, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HKDUWRRLEDNORE-LXFBAYGMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at integrin alphavbeta8 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to LAP-b by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): NC(C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: ZHNVPGYPGBIXIY-BPARTEKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 665.89, ALogP 5.9, HBA 5, HBD 3, PSA 97.47, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79