lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N(C)C(=O)NCc2ccc3[nH]cnc3c2)ccc1OCCCCc1ccnc(N)c1
InChIKey: CXJVGLAIMVSOBK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 474.57, ALogP 4.3, HBA 6, HBD 3, PSA 118.39, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)n3)[nH]c12
InChIKey: RCLLYPKRFIZQIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.52, ALogP 3.01, HBA 6, HBD 3, PSA 112.24, QED 0.51
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccn(CC(=O)OC(C)(C)C)c(=O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BCJKINHATQXJSE-NSGJQZOKSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 749.18, ALogP 4.32, HBA 9, HBD 3, PSA 161.9, QED 0.21
Compound (SMILES): CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2[nH]c3ccccc3c2C(C[N+](=O)[O-])c2ccccc2)c1
InChIKey: VCRJGMPEFDQALE-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 inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 487.72
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIKey: ACCBUOUJGNPCSS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 60.54 nM (pChEMBL 7.21999979019165)
Descriptors: MW 632.69, ALogP 5.05, HBA 13, HBD 0, PSA 124.1, QED 0.12
Compound (SMILES): C=CC(=O)N(CCC(=O)O)c1nc(N)c2ccn(-c3cncc(COc4ccc5ccc(NC)nc5c4)c3)c2n1
InChIKey: OEBLVHNPXJKRQX-UHFFFAOYSA-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 538.57, ALogP 3.56, HBA 10, HBD 3, PSA 161.38, QED 0.22
Compound (SMILES): Cc1cc(-c2ccco2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: GUEBVJORTBLOKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.44, ALogP 5.71, HBA 6, HBD 2, PSA 86.77, QED 0.46
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3nc4c(C(F)(F)F)cccc4[nH]3)c2)COC1
InChIKey: DWQVSSPSTIEBOY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 456.43, ALogP 3.47, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): O=C1CCC(N2Cc3cc([C@H]4CCCNCC4)ccc3C2=O)C(=O)N1
InChIKey: KQLVHPSDHDZTDV-HKALDPMFSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 1.3, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): C[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCO1
InChIKey: OINWJCLJWVLZEZ-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 541.57, ALogP 3.73, HBA 7, HBD 0, PSA 72.72, QED 0.47
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3CN)cc2=O)C2(CCCC2)C1
InChIKey: YMMDYWJUKJZGHZ-SUYFMZKJSA-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 590.81, ALogP 4.81, HBA 6, HBD 2, PSA 108.87, QED 0.46
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(CN(C)C)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: OMXQWLDNOXGCSM-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 567.74, ALogP 4.69, HBA 7, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C#N)c3)nc12
InChIKey: ZOBRAIAJYVPPLP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 332.41, ALogP 3.28, HBA 6, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QJZUXIPDHISQFZ-FKBYEOEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.54, ALogP 2.74, HBA 5, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): C/N=C(\NC)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cc(-c3ccccc3)cc2Cl)C(=O)O)c1
InChIKey: VOHFXKNBMJXQTC-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 599.48, ALogP 3.01, HBA 5, HBD 6, PSA 161.02, QED 0.15
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)nc12
InChIKey: DUCCCPVHDPRCEB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.5, ALogP 3.47, HBA 6, HBD 2, PSA 79.96, QED 0.6
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: XCUCLKWBHWYCEZ-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 4.02, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cnc2[nH]ccc2c1
InChIKey: IEVXNYVJMVPUSR-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 387.49, ALogP 3.86, HBA 3, HBD 4, PSA 85.6, QED 0.39
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccccc1
InChIKey: OWJKJYPNNAZSGH-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 258.32, ALogP 0.64, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): C[C@@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1)c1ccccc1
InChIKey: IVVZFDORCHYKRJ-VOTTXDMFSA-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 555.72, ALogP 4.93, HBA 5, HBD 1, PSA 82.85, QED 0.45
Compound (SMILES): CCOc1cncc(-c2cnc(NC(=O)C(C)(C)c3ccnc(NS(C)(=O)=O)n3)c(F)c2)n1
InChIKey: RGVAQVIWFVNRKB-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 2.15, HBA 9, HBD 2, PSA 148.95, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)C(C)C)S(C)(=O)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: HHFDQDRRGBPXAC-CJGUIMQUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3592
Compound (SMILES): CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)C(C)OC1=O
InChIKey: UAUQZACNNXSYJN-FZCLLLDFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.52, ALogP 2.23, HBA 7, HBD 1, PSA 96.38, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: YPYFVLOSPZHNAY-AWCRTANDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 719.84, ALogP 0.37, HBA 10, HBD 6, PSA 228.53, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UCISEPWWFQDZAP-ZTYVOHGWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1074.31
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccn2)on1
InChIKey: SYEIZROKHMJCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin 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#Cc1ccc2c(c1)[nH]c1ncnc(N3CCC4CCN(CCC#N)CC43)c12
InChIKey: URBYWPRCCPYFPJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.46, ALogP 2.91, HBA 5, HBD 1, PSA 71.84, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3CC34CC4)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: VMHSVSRVGMWIFC-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 503.64, ALogP 3.54, HBA 5, HBD 1, PSA 82.85, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: DCQQTQXAUPOOLH-VMSUTVGLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.25, ALogP 3.91, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CN(c1cc(OCCc2ccc(F)cc2)ncn1)C1CCOC1
InChIKey: UBJBMHOOBQAXAS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 317.36, ALogP 2.46, HBA 5, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)n2)c1
InChIKey: WUMIBPBBJJFKGY-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.87, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.56
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-BXKMTCNYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 555.5, ALogP 5.51, HBA 5, HBD 0, PSA 54.26, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1O
InChIKey: RMRNEZGJDKKNFZ-LEWLWEGZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 4.98, HBA 2, HBD 2, PSA 56.33, QED 0.6
Compound (SMILES): N[C@H]1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIKey: HUYPEWSYXZZSSU-ZSHICZCASA-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 6.301000118255615)
Descriptors: MW 541.7, ALogP 4.19, HBA 6, HBD 2, PSA 104.69, QED 0.52
Compound (SMILES): Nc1nc(NCCc2ccc(/C=C/C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: TXCRAGVUXHGLPS-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.41, ALogP 1.53, HBA 10, HBD 4, PSA 156.49, QED 0.2
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1ccnc(C)c1F
InChIKey: OLNAPNPRDCFCSN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.43, ALogP 2.47, HBA 5, HBD 1, PSA 74.35, QED 0.75
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCCCC1)c1ccccc1
InChIKey: WFAJJUAIPMLRAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.61, ALogP 4.95, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIKey: SBKJAWVXVBLZEB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.54, ALogP 3.79, HBA 8, HBD 2, PSA 100.86, QED 0.44
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2sc(C)nc12
InChIKey: SRYSAKDSJODMNL-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 = 1 nM (pChEMBL 9)
Descriptors: MW 540.67, ALogP 2.52, HBA 8, HBD 1, PSA 101.07, QED 0.48
Compound (SMILES): COc1ccc2c(c1)Sc1cc(OC)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: VCTJUBHTQXOBCV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.45, ALogP 4.39, HBA 5, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C#N)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QVTCWNJEQPGOOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.44, ALogP 2.81, HBA 7, HBD 1, PSA 110.14, QED 0.67
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: WBRDVAINOCNIGW-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 455.37, ALogP 4.26, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIKey: RXCJBOZPDOSQHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 382.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.37, ALogP 4.24, HBA 7, HBD 1, PSA 95.58, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(SCc3ccccc3)nc(-c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1
InChIKey: OBQUHQMHDKVEEW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.61, ALogP 6.09, HBA 9, HBD 1, PSA 98.52, QED 0.2
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3CCC(C(F)(F)F)C3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: IKWDJOGTDGPLAW-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.66, ALogP 4.72, HBA 5, HBD 1, PSA 82.85, QED 0.56
Compound (SMILES): CNc1ccc2sc(CC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: WGFHENPHGYFRCF-IULIOSHDSA-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 428.49, ALogP 2.89, HBA 9, HBD 3, PSA 111.11, QED 0.45
Compound (SMILES): CCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3[nH]nc(C)c23)CC1
InChIKey: AMBJZUWRYFAXPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.04, ALogP 4.78, HBA 7, HBD 2, PSA 113.1, QED 0.34
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCC(O)CC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: WZGXPNCABQRYHB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 494.64, ALogP 3.25, HBA 8, HBD 4, PSA 113.85, QED 0.46
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIKey: AUQJNCXMXBLGEM-JTSJOTPCSA-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 6.301000118255615)
Descriptors: MW 563.65, ALogP 3.95, HBA 6, HBD 2, PSA 90.7, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C)NC1=O
InChIKey: ZQAJCRKPCMIAGU-KNTRFNDTSA-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 = 13705 nM (pChEMBL 4.860000133514404)
Descriptors: MW 629.74, ALogP -0.59, HBA 9, HBD 8, PSA 237.36, QED 0.08
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: ZAELSVPRARJZTC-GGBAQWBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 5559 nM (pChEMBL 5.25)
Descriptors: MW 613.66, ALogP 1.62, HBA 10, HBD 4, PSA 178.59, QED 0.14
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)cc2)n1
InChIKey: LKQWEKMEKXDZKF-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 480.55, ALogP 2.91, HBA 8, HBD 2, PSA 136.06, QED 0.48
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: AZUYLZMQTIKGSC-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.04, ALogP 5.6, HBA 6, HBD 1, PSA 84.63, QED 0.31
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZGQXHYGEONUMTE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 624.75, ALogP 3.05, HBA 10, HBD 2, PSA 143.06, QED 0.37
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC(F)(F)F)CC2)CC1
InChIKey: ZSEGLDLVMVNHRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 638.08, ALogP 5.98, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=C(NCc1cccs1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: HKYUDWVNCOHVLA-AREMUKBSSA-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 6.301000118255615)
Descriptors: MW 478.62, ALogP 3.88, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIKey: NPTYECSZAQNZGB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.35, ALogP 4.81, HBA 5, HBD 2, PSA 66.37, QED 0.45
Compound (SMILES): C#CCOC(=O)CCCCc1cc1=O
InChIKey: QGTRXSMRJGNVBE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 192.21, ALogP 0.81, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2cncnc2)c(C(F)(F)F)[nH]c1=O
InChIKey: FDKIRXDVCYFNAV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 492.46, ALogP 5.09, HBA 5, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIKey: FMRCFSIETKZCON-HDICACEKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.03, ALogP 5.68, HBA 6, HBD 4, PSA 121.03, QED 0.22
Compound (SMILES): Cc1ccc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c2c1
InChIKey: CYXJTJNBMRVDGJ-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 7436 nM (pChEMBL 5.130000114440918)
Descriptors: MW 353.86, ALogP 3.82, HBA 2, HBD 4, PSA 76.06, QED 0.32
Compound (SMILES): C[C@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1
InChIKey: MVCLQHLBEYLALP-DTWKUNHWSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.35, ALogP 2.67, HBA 5, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): C[C@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)[C@@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: AHBKCTUGAXEDAY-PMACEKPBSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 543.69, ALogP 3.06, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): Cc1sc2ncnc(Oc3cccc(F)c3)c2c1C
InChIKey: WUDVJKYWQHATIJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.32, ALogP 4.24, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: ZNVPUJRXUHDWHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.56, ALogP 1.34, HBA 13, HBD 2, PSA 143.93, QED 0.2
Compound (SMILES): CN(C)CCOC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: JGOZZZVTCCRFNI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 548.06, ALogP 2.57, HBA 7, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCCC1CO
InChIKey: YJMMXPUNRDSCAP-DBTMUERSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 5.12, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C3CCCCC3)C[C@@H]21
InChIKey: VKELCWVLNDHDSK-DYKIIFRCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) assay. The SARS-CoV-2 3CLpro assay measures the activity of full-length SARS-CoV-2 3CL protease to cleave a synthetic fluorogenic substrate peptide with the following sequence: Dabcyl-KTSAVLQ-SGFRKME-Edans modelled on a consensus peptide (V. Grum-Tokars et al. Evaluating the 3C-like protease activity of SARS-coronavirus: recommendations for standardized assays for drug discovery. Virus Research 133 (2008) 63-73). The fluorescence of the cleaved Edans peptide (excitation 340 nm/emission 490 nm) is measured using a fluorescence intensity protocol on a Flexstation reader (Molecular Devices). The fluorescent signal is reduced in the present of PF-835231, a potent inhibitor of SARS-CoV-2 3CLpro. The assay reaction buffer contained 20 mM Tris-HCl (pH 7.3), 100 nM NaCl, 1 mM EDTA and 25 μM peptide substrate. Enzyme reactions were initiated with the addition of 15 nM SARS-CoV-2 3CL protease and allowed to proceed for 60 minutes at 23° C. Percent inhibition or activity was calculated based on control wells containing no compound (0% inhibition/100% activity) and a control compound (100% inhibition/0% activity). IC50 values were generated using a four-parameter fit model using ABASE software (IDBS). Ki values were fit to the Morrison equation with the enzyme concentration parameter fixed to 15 nM, the Km parameter fixed to 14 μM and the substrate concentration parameter fixed to 25 μM using ABASE software (IDBS).
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 561.63, ALogP 1.39, HBA 6, HBD 3, PSA 148.47, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: UCDZZJRQPSSNHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 571.69, ALogP 3.82, HBA 11, HBD 2, PSA 142.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2cccnc2)nc1
InChIKey: LETCCANMMYQIQS-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 492.54, ALogP 3.74, HBA 9, HBD 1, PSA 120.6, QED 0.36
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(Cl)cc1)CC2=O
InChIKey: WXGALQLWURYLIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 342.82, ALogP 5.39, HBA 3, HBD 0, PSA 35.53, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C(C)C)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: CTRBFTADHVIKJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 500.56, ALogP 4.19, HBA 9, HBD 2, PSA 120.26, QED 0.25
Compound (SMILES): C=CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cc(C)ccc32)c(=O)[nH]c1C(F)(F)F
InChIKey: HFMANOGPCLVRAW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.45, ALogP 5.36, HBA 3, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): Fc1cc(-c2cc3[nH]c4ccncc4c3cn2)ccn1
InChIKey: ARAVLRTWBASVPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): C#CCNC/C=C/c1ccc(O)c(OC)c1
InChIKey: GATJTKNXQSUXLC-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 217.27, ALogP 1.64, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC6(CCOC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: FMGPOAUAJZPCTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 583.61, ALogP 3.5, HBA 8, HBD 0, PSA 81.95, QED 0.44
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OYKBZTYSLUEHAP-RQZVYQJZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 649.54, ALogP 1.5, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): O=C(C(O)c1cccc2c1CN(C1COC1)C2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: ARASMCGMXABJOL-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.61, ALogP 1.05, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C
InChIKey: IWSXBCZCPVUWHT-GFNZRIEASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells using p-nitrophenyl phosphate as substrate assessed as induction of alkaline phosphatase activity incubated for 72 hrs followed by substrate addition measured after 24 hrs by alkaline phosphatase assay
Measurement: EC50 > 125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 372.51, ALogP 4.27, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): Cc1cc(Nc2ccc(F)c(Cl)c2)nc(-c2coc(C)n2)n1
InChIKey: BBUVGFVTXASMBB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.74, ALogP 4.28, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ONXZCTJYOFXBKU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (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 = 203.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 493.53, ALogP 3.78, HBA 10, HBD 3, PSA 155.18, QED 0.28
Compound (SMILES): COc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1C(=O)Nc1c(F)cccc1Br
InChIKey: KAUBQTWDSITBDX-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 466.24, ALogP 4.28, HBA 5, HBD 3, PSA 111.45, QED 0.35
Compound (SMILES): C=C1/C=C/COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CC1
InChIKey: SHXAYQHUTPYJME-STSSLDIZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.75, ALogP 0.05, HBA 7, HBD 5, PSA 189.03, QED 0.27