lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: LDJTYBMZDFFZQK-NKYAFPQCSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 884.09, ALogP -0.56, HBA 10, HBD 10, PSA 311.34, QED 0.04
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: GEGAHMIBPFSFDY-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.62, ALogP 5.9, HBA 8, HBD 4, PSA 135.09, QED 0.24
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: IXQVEZZNTMRZAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 563.75, ALogP 6.26, HBA 6, HBD 1, PSA 79.51, QED 0.22
Compound (SMILES): Cn1c(NCc2ccccc2)c(C#N)c2c(N)ncnc21
InChIKey: SHZVOLCSHYXGJQ-UHFFFAOYSA-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 278.32, ALogP 2.03, HBA 6, HBD 2, PSA 92.55, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: WQJVKTYKBZEWOM-OSHDFYASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 34.12 nM (pChEMBL 7.46999979019165)
Descriptors: MW 945.13, ALogP -2.42, HBA 12, HBD 13, PSA 369.46, QED 0.02
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HQPCDAHPBGFJEA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.43, ALogP 3.75, HBA 4, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cc(F)c(C4COCCO4)cc32)OC1
InChIKey: QKCDIIOEHZUWLP-IRXMKASPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.53, ALogP 3.87, HBA 7, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccnc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: OCQFVEPSPSOBAA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: PDEATDKYRXVLKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.29, ALogP 1.76, HBA 4, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: PADLTQZREGKSNE-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 331.37, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccc(C)cc2)CC1)c1ccccc1
InChIKey: WEOXOZLABUTHRD-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 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.56, ALogP 5.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc3c(c2)C2(CCC2)CN3)ccc1N
InChIKey: CWRLRGAKVCPJBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 322.41, ALogP 2.88, HBA 4, HBD 2, PSA 71.25, QED 0.83
Compound (SMILES): OCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: QAIZRHXQMNGPHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.22, ALogP 1.41, HBA 10, HBD 4, PSA 146.51, QED 0.19
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccoc2)[nH]c2ccccc12
InChIKey: VENMAPSHAVXTAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(F)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: AYQCSGUUVBOUDZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.5, ALogP 4.07, HBA 7, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): Cn1c(-c2ccccc2)c(C#N)c2c(N)ncnc21
InChIKey: YYIQRWXDIQNTRL-UHFFFAOYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 249.28, ALogP 2.09, HBA 5, HBD 1, PSA 80.52, QED 0.72
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccc(CN)cc3)cc2=O)C(C)(C)C1
InChIKey: QPFVKDKXQRETEI-QYWNIODHSA-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 494.68, ALogP 3.97, HBA 6, HBD 2, PSA 101.45, QED 0.61
Compound (SMILES): O=Cc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: PUYGMNZNDICVPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluorimetric analysis
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 225.67, ALogP 1.99, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC3CCCCC3)CC2)c(=O)cc1-c1ccccc1
InChIKey: DXTDHTGHJUSIAU-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 4.71, HBA 5, HBD 1, PSA 82.85, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2cccc(CO)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: PXHZLTZIOXCTSR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 487.95, ALogP 5, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: BRNXSZHLDOTWHB-DENIHFKCSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12990 nM (pChEMBL 4.889999866485596)
Descriptors: MW 545.95, ALogP 4.48, HBA 5, HBD 4, PSA 112.22, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(C(=O)N5CCOCC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: RBPQKGQXNKASCK-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 525.57, ALogP 2.43, HBA 11, HBD 2, PSA 152.23, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(Cl)ccc3o2)N1
InChIKey: UZKAOSMFESFMJD-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: YBQLLWYDGORXMB-LBPRGKRZSA-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 422.43, ALogP 4.82, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C#N)cc3)nc12
InChIKey: WLHOGUHIXYVTOJ-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.41, ALogP 3.28, HBA 6, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(C(F)(F)F)c2)NC1=O
InChIKey: RBMCJUWMZVILNQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 594.6, ALogP 6.48, HBA 8, HBD 4, PSA 135.09, QED 0.21
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BGOSSLWIVVRRDE-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 1, PSA 66.71, QED 0.32
Compound (SMILES): CCC(CCc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: KOGBMEXOZBVZLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.44, ALogP 5.34, HBA 3, HBD 2, PSA 53.35, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: FNLGKTXSNHCRSZ-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 533.59, ALogP 4.08, HBA 5, HBD 1, PSA 82.85, QED 0.61
Compound (SMILES): Fc1ncccc1-c1cc2[nH]c3ccncc3c2cn1
InChIKey: AYEZLVHJCRYLRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Displacement of [18F]-FEH from MAO-A in mouse brain homogenate incubated for 60 mins by imaging analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc(CCc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: IJMRXUCDOJIYNC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 504.59, ALogP 4.86, HBA 7, HBD 1, PSA 102.88, QED 0.42
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: VYHFAHCHRHNJPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 29.06 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.15, ALogP 6.75, HBA 4, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): CC1(C)COC(c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)=N1
InChIKey: QDQCEQVAMXMSNZ-HTCVQUQYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 547.59, ALogP 3, HBA 11, HBD 2, PSA 133.14, QED 0.37
Compound (SMILES): CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YWNMAFCGUIGVDU-HZMLVDQPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 2.588 nM (pChEMBL 8.59000015258789)
Descriptors: MW 943.16, ALogP -1, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GQNSENQYHXKTOP-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 520.6, ALogP 4.09, HBA 6, HBD 0, PSA 58.14, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCc2cccc(/N=N\c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: HEZWOHSKTQSNFY-KARKAFJISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cn1
InChIKey: WOTJZQMSLYWZGS-HOMQSWHASA-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 = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 396.37, ALogP 2.45, HBA 7, HBD 4, PSA 126.05, QED 0.61
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: RNGXYARCEQWNBD-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 610.69, ALogP 1.52, HBA 8, HBD 3, PSA 162.42, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KZSQPDJPAYDWML-YPKQDUGKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1408.65
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of human recombinant EPHA1 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 303.35 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)c(Cl)c1
InChIKey: YZLXIQKGMBAIIA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 446.88, ALogP 4.24, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: XTGHVTLAJWMXAC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 597.77, ALogP 3.44, HBA 10, HBD 1, PSA 94.89, QED 0.28
Compound (SMILES): CN(C)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CYASXNGSXHIQKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 = 16740 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.41, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.74
Compound (SMILES): CC1(N)CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: RCRFSYHNZNAAKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.85, ALogP 3.6, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2cnccn2)on1
InChIKey: LIPUHLQNSMVABA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.34, ALogP 4.67, HBA 7, HBD 1, PSA 98.73, QED 0.42
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F.N
InChIKey: MAVYHINXUMVIRW-GJFSDDNBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 623.7, ALogP 7.4, HBA 9, HBD 2, PSA 134.61, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: ABMLCXHASODBAT-CYYJNZCTSA-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 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.54, ALogP 2.64, HBA 8, HBD 2, PSA 150.66, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cn(C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: HCRXVBCEXCJJSV-LALUYCJQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.53, ALogP 2.68, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(COC4)C3)c12
InChIKey: PSZRYKCNJHCNKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.43, ALogP 2.7, HBA 6, HBD 3, PSA 95.17, QED 0.63
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)oc3ccccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: SHNXWYXUNYSCRR-HNNXBMFYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 3.19, HBA 5, HBD 1, PSA 67.48, QED 0.72
Compound (SMILES): C=CC(=O)N1CC[C@@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human Btk in human Raji cells assessed as PhosY223 measured after 30 mins by cellular HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.37, ALogP 1.48, HBA 5, HBD 2, PSA 103.97, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc3c(c2)C2(CC2)CN3)ccc1N
InChIKey: WPABMSKPBVBVGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 308.39, ALogP 2.49, HBA 4, HBD 2, PSA 71.25, QED 0.84
Compound (SMILES): Cc1cc(CC(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)no1
InChIKey: IJEGHHSDTACIKA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 501.37, ALogP 3.42, HBA 6, HBD 2, PSA 109.05, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: NJSZJZFTXZJZNG-GJFSDDNBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 539.7, ALogP 7.23, HBA 8, HBD 2, PSA 125.38, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)CC1
InChIKey: JDIMPVMRIQKURE-BJHJDKERSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.46, ALogP 3.07, HBA 8, HBD 2, PSA 132.86, QED 0.6
Compound (SMILES): Cc1ccc(C(NC(=O)c2cc(C)c(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)cc1
InChIKey: NHETWTGEHYYFRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.43, ALogP 4.84, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)N1
InChIKey: LWPPVRZWNRKLJH-XHSDSOJGSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCSCC1
InChIKey: HAIHLJAYGYHXQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 3.69, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2nc(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIKey: GHZYVXVIHYEWRM-BVOGOJNSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.69, ALogP 4, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCC(=O)NO)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BQWOADPHKHJFSX-XYOKQWHBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.63, ALogP 3.16, HBA 7, HBD 5, PSA 153.22, QED 0.08
Compound (SMILES): CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C)C1CCCC1
InChIKey: UPRLBZAKOBCZNA-RDJZCZTQSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 457.53, ALogP 3.41, HBA 8, HBD 1, PSA 119.67, QED 0.67
Compound (SMILES): CCCCNc1nc(N)nc2ccc(C(C)c3ccccc3)nc12
InChIKey: BLAVUOGNOLKBKO-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 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.43, ALogP 3.97, HBA 5, HBD 2, PSA 76.72, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: DLXOHRWBSQWBAJ-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.6, ALogP 1.97, HBA 8, HBD 3, PSA 155.04, QED 0.38
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)NC1=O
InChIKey: VAZKILYUAYRQMT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.41, ALogP 4.25, HBA 6, HBD 4, PSA 117.27, QED 0.48
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: SHKFXGKZYGRMOX-YMPZKCBVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.71, ALogP 6.92, HBA 5, HBD 2, PSA 62.05, QED 0.23
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccncc12)NC(=O)c1ccc(F)cc1
InChIKey: FICBTKLLNFBMSQ-AWEZNQCLSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.44, ALogP 2.89, HBA 5, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccccc12)NC(=O)c1ccc(F)cc1
InChIKey: NNIGCQKMLQLPDE-HNNXBMFYSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.45, ALogP 3.5, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cc1
InChIKey: UPAOLDCFWMXVHM-LFIBNONCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 535.45, ALogP 4.65, HBA 6, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cncc(COc2ccc3ccc(NCC4CC4)nc3c2)c1
InChIKey: ZGAZEYAYMLPUNQ-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 471.95, ALogP 5, HBA 8, HBD 2, PSA 103.77, QED 0.34
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIKey: GLRROHFNBXFFLG-MBYNOQGMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 656.83, ALogP 7.69, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCCCC2
InChIKey: LYEWOJDPFQGQBP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Binding affinity to recombinant human TLR2 expressed in H5 cells by surface plasmon resonance method
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.46, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CN(C[C@@H](O)COC1CCOCC1)CC2
InChIKey: PXFGYVUUDVBBCL-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.5, ALogP 2.9, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CCCCn1c(CC)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: HINVECUKBZWJTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.41, ALogP 3.02, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2)cc1OC
InChIKey: CMGAPARDPFBXRB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced inward current at -60 mV preincubated for 30 mins followed by ATP addition by whole cell patch clamp assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.5, ALogP 2.71, HBA 7, HBD 2, PSA 100.21, QED 0.56
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: OUHGBSZZOWVTDI-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 356.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 638.9, ALogP 6, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: HyPerBlu POAX enzymatic assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XTNRKNGEVHXRPM-MWRLJSDOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to full length C-terminal Avi/His6-tagged human PCSK9 expressed in Expi293 cells assessed as equilibrium dissociation constant by surface plasmon resonance assay
Measurement: Kd = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2711.98
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2[nH]ccc2n1
InChIKey: ISRWRXOFNJZJEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.43, ALogP 4.76, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: UQDYRTNFTAWVBM-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 = 906.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1C
InChIKey: NQGAZHMNNANZRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.55, ALogP 4.31, HBA 5, HBD 0, PSA 63.41, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: CADNRYGCBMLNJN-NYLUFHIHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1988.34
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO
InChIKey: KJSACPRRGVARJC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: MNFYVRVTDSODIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 682.82, ALogP 3.68, HBA 9, HBD 3, PSA 165.02, QED 0.13
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cncnc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: FKZBRPBIASGKPY-HSZRJFAPSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.62, ALogP 4.52, HBA 6, HBD 1, PSA 88.32, QED 0.4
Compound (SMILES): CCC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC1
InChIKey: ZYHRJSOXJVPTQI-JGKWMGOWSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.64, ALogP 4.82, HBA 5, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIKey: PBRKEKVJQVXNEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 326.38, ALogP 3.22, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(OCC=C(C)C)cc3O2)c(OC)c1
InChIKey: JIRZEQRNUROEHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.43, ALogP 4.46, HBA 6, HBD 1, PSA 74.22, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)nc2N1C1CCCC1
InChIKey: LAKYTXYAGBFERQ-OAQYLSRUSA-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 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 510.6, ALogP 4.37, HBA 7, HBD 3, PSA 133.13, QED 0.35
Compound (SMILES): CCC1CC(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2O1
InChIKey: FLVNHVQGCGGGBW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 380.37, ALogP 3.73, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1C
InChIKey: NVUTWGFUKDIVND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.39, ALogP 1.68, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1nc(NCc2ccoc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: FWFWXUJORMCFKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.36, ALogP 3.12, HBA 6, HBD 3, PSA 105.65, QED 0.53