lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCc4ccn[nH]4)ccc3cn2)c1
InChIKey: FVGIFCKPSLFEBG-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.57, ALogP 4.77, HBA 8, HBD 2, PSA 110.61, QED 0.3
Compound (SMILES): O=C(O)CCc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: ALLMKXCUURSYGS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from Bcl-2 (unknown origin) incubated for 2 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.31, ALogP 4.13, HBA 4, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: IEWRKCWOPVDYLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.6, ALogP 4.44, HBA 8, HBD 2, PSA 101.28, QED 0.29
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: WRQYCBDVBKXRPN-JKNLKRECSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without test compounds, or a saturating concentration of Atropine (5 μM) for the determination of non-specific binding. The assay is carried out in 96-well polypropylene plates in a volume of 250 μl. The assay buffer used is 50 mM Tris-HCl, 154 mM NaCl (pH 7.4). The final assay concentration of DMSO is 0.5% (v/v). The plates are sealed and incubated for 2 h at room temperature on an orbital shaker (slow speed). Membranes are harvested onto 96-well unifilter GF/C filter plates pre-treated with 0.5% polyethyleneimine (v/v), using a filter manifold, washed four times with 200 μl of assay buffer. The plates are dried before addition of 50 μl of microscint-0, sealed then read in a Trilux Microbeta scintillation counter. IC50 values are determined from competition curves using a non-linear curve fitting program. Ki values are calculated from IC50 values by the Cheng and Prusoff equation.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 714.67, ALogP 6.31, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): Cn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: HUDGQDMMFLDCAM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.28, ALogP 0.78, HBA 5, HBD 2, PSA 89.59, QED 0.71
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(C(=O)N5CCC(F)(F)CC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: KXZAIJXWVDELKM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 559.58, ALogP 3.83, HBA 10, HBD 2, PSA 143, QED 0.3
Compound (SMILES): COc1cccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1
InChIKey: XSVZFWPNIDCBRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccco1
InChIKey: PXYFSXXHPRRURB-LYYAMDBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): NC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: CKNHLWQMXOOWNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 614.71, ALogP 2.94, HBA 9, HBD 3, PSA 155.25, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(C(=O)N5CCNCC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: FWWQLQMUIHWXRG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.59, ALogP 2, HBA 11, HBD 3, PSA 155.03, QED 0.28
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Br)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: YVFZYZOTSJFTLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.32, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.71
Compound (SMILES): Cc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIKey: AIWLOFZSVQLGOB-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: QXSHKYVXNYQFFB-XBXGTLAGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.43, ALogP 3.88, HBA 6, HBD 4, PSA 104.96, QED 0.6
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: BVULRVFXKSTHHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 676.87, ALogP 5.7, HBA 10, HBD 3, PSA 119.47, QED 0.17
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)C1
InChIKey: YRMIKSNPPWBQJA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 490.61, ALogP 4.08, HBA 7, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccncc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: MUVVNYCQISPDSZ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 3.29, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): COc1ccc(F)cc1C(CN(C)C)C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: DAVXYAHNCBFGCI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.61, ALogP 2.09, HBA 7, HBD 0, PSA 88.62, QED 0.51
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(NC3CNC3)nc12
InChIKey: WKNHRTLAITYGHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.45, ALogP 2.22, HBA 8, HBD 3, PSA 95.82, QED 0.54
Compound (SMILES): CC(C)N1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: JEPJXMQUDCBBRG-CRAXIPPQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) assessed as chromogenic substrate hydrolysis using CS-31(02) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 595.06, ALogP 2.09, HBA 9, HBD 3, PSA 162.65, QED 0.3
Compound (SMILES): Cc1cc(C=O)ccc1N1CCCCC1
InChIKey: PFELXGCZCNQNEM-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as increase in Km without change in Vmax using hexanal as substrate by Michaelis-Menten analysis
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 203.28, ALogP 2.8, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCOC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RVJDAOWTYAVAHK-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 582.71, ALogP 4.27, HBA 9, HBD 2, PSA 133.83, QED 0.4
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-XZNQUXSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1152.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: UKKLNFNAAXWSFY-HEHGFKMXSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 3568.34
Compound (SMILES): Cc1cc(F)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: GIFTWWDTQQTTNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human adenosine A2A receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.44, ALogP 4.97, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2nc(-c3ccccc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: FQESYHGFVAMQNE-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 507.63, ALogP 5.12, HBA 5, HBD 1, PSA 75.43, QED 0.38
Compound (SMILES): C=CCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3ccccc3[nH]2)ccc1OC
InChIKey: RCQOZJWCNMPUST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 = 43340 nM (pChEMBL 4.360000133514404)
Descriptors: MW 401.44, ALogP 3.41, HBA 5, HBD 3, PSA 109.52, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: QVACSMXOECADHD-ONETYKQFSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for 30 mins followed by [3H]-pitavastatin addition and measured after 2 mins by liquid scintillation analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1409.68
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc[nH]1
InChIKey: SPUWCPMVVGFCLA-GLLLEQLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): C[C@H]1CC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN1Cc1ccccc1.O=CO
InChIKey: PHGBIFJVYZAQDI-OLJYXKMHSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.54, ALogP 3.22, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1c2c(nn1C)CN(C(C)C)C(=O)CCCn1cc(c(C(F)(F)F)n1)-c1c(C)[nH]c3ncc-2cc13
InChIKey: KVIRZIGSUYNQLP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 515.54, ALogP 4.69, HBA 7, HBD 1, PSA 93.86, QED 0.42
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCC[C@@H]3C)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: ACKONZHQDLRWJA-RPBOFIJWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.69, ALogP 4.69, HBA 5, HBD 1, PSA 82.85, QED 0.47
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(C#N)c2)n1
InChIKey: XQALNUCOQAIYDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 325.38, ALogP 3.99, HBA 5, HBD 1, PSA 85.39, QED 0.78
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(N)c3)nn2)[C@H]1O
InChIKey: BMNRUNLWSDWPRO-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 649.65, ALogP 1.57, HBA 14, HBD 4, PSA 175.82, QED 0.16
Compound (SMILES): CCCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: WQKDYZIONZSAEY-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 4.52, HBA 6, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC1(O)COC1
InChIKey: JKNUXLQJOPGNNC-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.51, ALogP 1.42, HBA 11, HBD 3, PSA 143.07, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)ncnc2n1C
InChIKey: DCOXMFDDEKIJAR-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 256.31, ALogP 1.41, HBA 6, HBD 1, PSA 83.76, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1
InChIKey: HOZCTRWTVFKGBZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 656.1, ALogP 3.18, HBA 10, HBD 3, PSA 166.83, QED 0.24
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NC(=O)c4ccc(CN(C)C)cc4)nc32)CC1
InChIKey: FGNMEPZMKGGSMD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 602.83, ALogP 3.23, HBA 10, HBD 1, PSA 88.9, QED 0.36
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: AZCQVXQDPAAIHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.45, ALogP 2.48, HBA 3, HBD 2, PSA 92.5, QED 0.84
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)(F)F)cc13
InChIKey: QGAFXDXPDLWRKR-PVAVHDDUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.38, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: SHSPYPHACMWHEU-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.54, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.32, ALogP 3.26, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: SOKIJBHBGDDEGH-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.63, ALogP 4.01, HBA 8, HBD 2, PSA 133.57, QED 0.37
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-ATJRSEPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: OKKRMBVRKONHJZ-NRSKXHDUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 586.61, ALogP 6.43, HBA 4, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: PMOGZOJPMLRYGM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 3.67, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): O=C(CCS)Nc1ccccc1C(=O)O
InChIKey: JRVLNYHANVZVAS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.27, ALogP 1.64, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(Br)c2ccccc12
InChIKey: YRSTYYUBSVOIMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 463.3, ALogP 4.22, HBA 7, HBD 2, PSA 111.86, QED 0.41
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC1=O
InChIKey: NEDJZMSZNJMQAV-CMOCDZPBSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 689.87, ALogP 0.14, HBA 10, HBD 8, PSA 237.36, QED 0.06
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-UXBLZVDNSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant CDK12 (unknown origin) extracted from baculovirus infected insect cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: NBAFLJKJSZMKSK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 398.98, ALogP 5.43, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(NCCc1cccc(Br)c1)Nc1ccc(Cl)cc1
InChIKey: TZLBYOCJWGWKFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.65, ALogP 4.47, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-YTAGXALCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1152.32
Compound (SMILES): COc1cc(N2CCCCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: NQOCLNOUPUFOLP-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.56, ALogP 3.14, HBA 8, HBD 3, PSA 95.82, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: HBRFNDOAJUJERL-DKYXKWCLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 3524.32
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)ccc2=O)C2(CCCC2)C1
InChIKey: PVQFPJHDGPQQHH-IHKRANBOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.67, ALogP 3.68, HBA 5, HBD 1, PSA 82.85, QED 0.67
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(CC2CC2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: PZCXVDADWAMAOV-OGZUKIFOSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) assessed as chromogenic substrate hydrolysis using CS-31(02) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 607.07, ALogP 2.09, HBA 9, HBD 3, PSA 162.65, QED 0.28
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2)cc1C(F)(F)F
InChIKey: WYFYLJMUQWYKNM-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.39, ALogP 5.05, HBA 3, HBD 1, PSA 48.14, QED 0.57
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCCC3)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: QWFSPUISXUYUCI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 570, ALogP 7.23, HBA 5, HBD 1, PSA 54.46, QED 0.37
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: WGUYOBFEURAONZ-UDSSINMLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(-c2ccc(OC(F)(F)F)cc2)s1)NO
InChIKey: OHURUPXDOHCYCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.44, ALogP 3.89, HBA 6, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: QOSBMNAYDXBLLW-KQPPXVQYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 31905 nM (pChEMBL 4.5)
Descriptors: MW 327.36, ALogP 2.74, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(F)c5c(N)ncnc54)c3)cc2n1
InChIKey: BYBOVHMAPNSKTA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.46, ALogP 3.91, HBA 7, HBD 2, PSA 94.54, QED 0.45
Compound (SMILES): CN(CCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: ODXMSWVMIFFZON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 333.41, ALogP 2.04, HBA 3, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1CC1CCC1
InChIKey: HAZRPSWLIVDAIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.32, ALogP 3.31, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5nc6ccsc6c(=O)[nH]5)CC4)ccc3C2=O)C(=O)N1
InChIKey: OBVIKDWKJAXHFY-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.57, ALogP 2.13, HBA 7, HBD 2, PSA 115.47, QED 0.54
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1Cl)CC1CCCCC1
InChIKey: UCJKFMKCLURICR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed as increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.1, ALogP 5.72, HBA 4, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): Cc1n[nH]c(C)c1N1CCC2(CCN(c3cc(C(=O)O)ccc3F)C2)C1
InChIKey: VXJXXEOFPBZZCI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 358.42, ALogP 2.97, HBA 4, HBD 2, PSA 72.46, QED 0.88
Compound (SMILES): CCCCN(C)c1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: XZRZIYXRMZCZOJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.43, ALogP 3.43, HBA 5, HBD 1, PSA 67.93, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N(C)C)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: MCOTVCKDCTYVQY-WYMLVPIESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.65, ALogP 3.75, HBA 6, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccs1
InChIKey: GUWBZZFXXGUADQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.44, ALogP 5.49, HBA 5, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccco2)n1
InChIKey: SKAWIEBCFSXXDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.3, ALogP 3.32, HBA 5, HBD 1, PSA 74.74, QED 0.79
Compound (SMILES): CN1CCc2c(cccc2C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)C1
InChIKey: UKNNNQFRMBGHPT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.6, ALogP 1.32, HBA 7, HBD 1, PSA 99.62, QED 0.62
Compound (SMILES): CN(C)C(=O)c1ccc(OCc2cncc(-n3cc(-c4ccn(C)n4)c4c(N)ncnc43)c2)cc1N
InChIKey: BZCHFOFKBQYQOC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 483.54, ALogP 2.66, HBA 10, HBD 2, PSA 143, QED 0.35
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccncc1
InChIKey: RMQXOGNDAWCFNU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.43, ALogP 3.14, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): COc1ccc(OC)c(/C=C/c2n[nH]c(=O)o2)c1
InChIKey: SCKQTNLIUNSKPY-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.55, HBA 5, HBD 1, PSA 77.35, QED 0.89
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nn3)cc(OC(C)C)c2)n1)OCC
InChIKey: RQDJEVWUDVGMBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 567.56, ALogP 4.13, HBA 12, HBD 1, PSA 160.83, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VPSBSBHMOGBXFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHK-K(Ac)-AMC as substrate measured after 90 mins by fluorescence plate reader assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.9, ALogP 5.68, HBA 4, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(OCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: OKYOGYUMGOCADK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.52, ALogP 3, HBA 11, HBD 3, PSA 158.62, QED 0.14
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1)c1ccccc1
InChIKey: LQTAGEGKAVMCNK-IHKRANBOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.59, ALogP 4.09, HBA 5, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC3CCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: CONHFSLKXAWCCQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 521.7, ALogP 4.57, HBA 5, HBD 1, PSA 82.85, QED 0.55
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: HWYSWFGYCJNCCS-MZNJEOGPSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 555.5, ALogP 5.51, HBA 5, HBD 0, PSA 54.26, QED 0.38
Compound (SMILES): C#Cc1cc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)cc1N1CCOCC1
InChIKey: MOTNDYQLUMVFMR-MUUNZHRXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.6, ALogP 3.88, HBA 7, HBD 2, PSA 73.75, QED 0.53
Compound (SMILES): C[C@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1
InChIKey: XGYALAQMWXBLEB-GJZGRUSLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.49, ALogP 1.18, HBA 5, HBD 2, PSA 73.37, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1C(F)(F)F
InChIKey: XHJBSXLZRKKXJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 493.41, ALogP 5.35, HBA 3, HBD 2, PSA 66.89, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(CCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: PRQXFOSXTOETEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 465.56, ALogP 2.2, HBA 9, HBD 1, PSA 111.63, QED 0.38
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCCCC3)ccn2)c1
InChIKey: CNPQQXNRPAKYKK-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.57, ALogP 3.94, HBA 7, HBD 1, PSA 93.01, QED 0.57