lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PDJZLHFYLDTXLV-VMIIQTFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: General RORgamma SPA binding assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat#G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 642.54, ALogP 4.9, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCN1CCCCC1
InChIKey: IHTAIMPVCGZTAY-NXGRKYSHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: In Vitro Kinase Assay: The inhibition of the FLT3 kinase activity was measured with homogeneous, time-resolved fluorescence (HTRF) assays. Recombinant proteins containing the FLT3 kinase domain were purchased from Invitrogen (Carlsbad, Calif., USA). Optimal enzyme, ATP, and substrate concentrations were established with the HTRF KinEASE kit (Cisbio, France) according to the manufacturer's instructions. The FLT3 enzymes were mixed with serially diluted compounds and peptide substrates in a kinase reaction buffer (50 mM HEPES (pH 7.0), 500 μM ATP, 0.1 mM sodium orthovanadate, 5 mM MgCl2, 1 mM DTT, 0.01% bovine serum albumin (BSA), and 0.02% NaN3). Ten microliters of the total volume of the kinase reaction were added to the wells of a 96-well assay plate. The kinase reactions were incubated for 30 min at 25° C. For the detection of the phospho-substrate, the Eu3b-Cryptate-conjugated mouse monoclonal antibody (PT66) and the streptavidin-XL665 (SA-XL) were added, and the reactions were then incubated for 1 hour at 25° C. The signal was measured on an Victor X5 multi-label reader (PerkinElmer, Waltham, Mass., USA). The curve was fitted by nonlinear regression, and the IC50 was calculated using GraphPad Prism 5.01 (GraphPad, La Jolla, Calif., USA).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.45, ALogP 3.96, HBA 5, HBD 2, PSA 65.96, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: XKNMWXUDLRSXJB-GRXPJKNZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: In Vitro Kinase Assay: The inhibition of the FLT3 kinase activity was measured with homogeneous, time-resolved fluorescence (HTRF) assays. Recombinant proteins containing the FLT3 kinase domain were purchased from Invitrogen (Carlsbad, Calif., USA). Optimal enzyme, ATP, and substrate concentrations were established with the HTRF KinEASE kit (Cisbio, France) according to the manufacturer's instructions. The FLT3 enzymes were mixed with serially diluted compounds and peptide substrates in a kinase reaction buffer (50 mM HEPES (pH 7.0), 500 μM ATP, 0.1 mM sodium orthovanadate, 5 mM MgCl2, 1 mM DTT, 0.01% bovine serum albumin (BSA), and 0.02% NaN3). Ten microliters of the total volume of the kinase reaction were added to the wells of a 96-well assay plate. The kinase reactions were incubated for 30 min at 25° C. For the detection of the phospho-substrate, the Eu3b-Cryptate-conjugated mouse monoclonal antibody (PT66) and the streptavidin-XL665 (SA-XL) were added, and the reactions were then incubated for 1 hour at 25° C. The signal was measured on an Victor X5 multi-label reader (PerkinElmer, Waltham, Mass., USA). The curve was fitted by nonlinear regression, and the IC50 was calculated using GraphPad Prism 5.01 (GraphPad, La Jolla, Calif., USA).
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 374.44, ALogP 3.29, HBA 5, HBD 2, PSA 65.96, QED 0.49
Compound (SMILES): CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC
InChIKey: DUMJYMDYNVMOFO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Probe Displacement Assay: The probe displacement assay is conducted as follows: In a 385 well plate, test compounds along with recombinantly expressed His-tagged protein corresponding to amino acids 575-869 of human Tyk2 (sequence shown below) at 2.5 nM, 40 nM ((R)N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-([3H]methylsulfonyl)benzamide) (preparation described below) and 80 μg/mL Copper His-Tag scintillation proximity assay beads (Perkin Elmer, Catalog #RPNQ0095) in 50 mM HEPES, pH 7.5, containing 100 μg/mL bovine serum albumin and 5% DMSO were incubated for 30 minutes at room temperature. The amount of radiolabeled probe (preparation described below) bound to Tyk2 was then quantified by scintillation counting, and the inhibition by the test compound calculated by comparison to wells either with no inhibitor (0% inhibition) or without Tyk2 (100% inhibition). The IC50 value is defined as the concentration of test compound required to inhibit radiolabeled probe binding by 50%.
Measurement: EC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)OC2CCCN(Cc3ccccc3)C2)cc1
InChIKey: PCRCEFXLDHXCPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ccc(N(C(=O)C(F)(F)Cl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: YNIYAEJTGWSKND-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.39, ALogP 5.67, HBA 4, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: DYDGQEDVYCTGMO-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 579.58, ALogP 4.45, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1O
InChIKey: QHDTWGXIYHPUKI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 30880 nM (pChEMBL 4.510000228881836)
Descriptors: MW 204.22, ALogP 2.37, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): NC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: CLTQHSPVFLJRRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 423.49, ALogP 2.1, HBA 5, HBD 3, PSA 108.45, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1OC(F)F)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: XADDZLVRZVOPTA-VMPITWQZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 3.63, HBA 5, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(-c3ccc(O)cc3)nn2)s1
InChIKey: ZVXKFSLOTWCEJE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.37, ALogP 2.27, HBA 6, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3ncoc3c2)nc1NC1CC1
InChIKey: ZMGUVTBINPLWRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.29, ALogP 3.95, HBA 6, HBD 2, PSA 75.87, QED 0.75
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)cc21
InChIKey: VBESIEJGTGSUAA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 521.56, ALogP 6.07, HBA 6, HBD 1, PSA 80.73, QED 0.3
Compound (SMILES): CN1CC=C(c2cc(C(=O)Nc3cc4cc(-c5cncc(NC(C)(C)C)n5)cnc4cn3)ccn2)CC1
InChIKey: QHYCJGVYIARSRR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.6, ALogP 4.66, HBA 8, HBD 2, PSA 108.82, QED 0.41
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIKey: UWKSMHQOFVJHOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 2.41, HBA 5, HBD 2, PSA 94.28, QED 0.76
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Affinity Biochemical interaction (AlphaScreen assay) EUB0000283b MLLT1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C#N)c1
InChIKey: RWAVWFHYGLYYJE-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 458.87, ALogP 2.3, HBA 11, HBD 3, PSA 185.21, QED 0.41
Compound (SMILES): CC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: VPYXGTMLAFDSFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 422.44, ALogP 4.64, HBA 5, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: YDPWZFPXWFTXNT-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.52, ALogP 4.27, HBA 6, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1
InChIKey: KOJUGTUREQCBQO-WNSKOXEYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.5, ALogP 1.74, HBA 10, HBD 2, PSA 132.63, QED 0.47
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: VQPSCVVIXDFHNZ-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1079.6
Compound (SMILES): O=C(Nc1cnccc1Cl)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: YQYTZQKJKFTHNV-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.4, ALogP 5.78, HBA 4, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1F
InChIKey: JQLJWPJCMJLYDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.29, ALogP 6.65, HBA 3, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@](C)(c3ccccc3)C2)CC1
InChIKey: YXYVNJXYQMACDG-NOZRDPDXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 556.55, ALogP 5.14, HBA 3, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC(N)=O)c(=O)n([C@@H]4CCC[C@@H](O)C4)c3n2)CC1
InChIKey: MMHOKKKPDYDUDS-IAGOWNOFSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 478.58, ALogP 0.13, HBA 9, HBD 3, PSA 160.51, QED 0.53
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1
InChIKey: DRTWKVILAVILBV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FFFCLVWMYDQJDS-VJLWCUKXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1S(C)(=O)=O
InChIKey: VRGGDBXPXSTVMJ-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: WAOTXMYGOSUFGX-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.62, ALogP 3.57, HBA 7, HBD 3, PSA 109.58, QED 0.45
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)nc1-c1cncc2ccccc12
InChIKey: YMNUDRQQJNPPKD-GOSISDBHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.56, ALogP 5.32, HBA 6, HBD 1, PSA 74.25, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: MIJGGHANRDZXTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 550.59, ALogP 5.37, HBA 8, HBD 3, PSA 100, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: VSBGARFTIZDELR-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.5, ALogP 3.92, HBA 3, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): C/C=C1\NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](CCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: UXSXKHYWWZVLIV-QDSDBPGOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in Sf9 cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 secs for 60 mins by fluorescence-based assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.58, ALogP 0.91, HBA 6, HBD 4, PSA 142.7, QED 0.36
Compound (SMILES): CC1CCC(=O)C(C2CC(=O)N(c3ccccc3)C2=O)C1
InChIKey: VKLGLUOVIPBMDA-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 56490 nM (pChEMBL 4.25)
Descriptors: MW 285.34, ALogP 2.57, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: DWWSHEDDRAZIRR-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 419.46, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): Cc1cn(C)nc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: SSTZFGQDXFRBAZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.53, ALogP 3.94, HBA 5, HBD 2, PSA 76.18, QED 0.63
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc(Br)cc5Cl)cc4)=CO[C@@H](OCc4ccccc4)[C@H]23)cc1
InChIKey: UBHXIHKSNAIMSA-MXAZMUERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 793.13, ALogP 9.27, HBA 8, HBD 1, PSA 109.39, QED 0.1
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(CC(C3)O1)C2
InChIKey: HIWDBAKSEQBXFS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.46, ALogP 1.99, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ADWWAHSUFXKJFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.27, ALogP 1.52, HBA 8, HBD 1, PSA 129.83, QED 0.57
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c(C(=O)OC(C)(C)C)c21
InChIKey: VZQKZXGICDXWRL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 6.85, HBA 5, HBD 2, PSA 59.59, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIKey: ZPJWCVJWFWNSQI-HYARGMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.45, ALogP 1.97, HBA 7, HBD 1, PSA 88.52, QED 0.59
Compound (SMILES): Fc1cc(F)cc(CCc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: QTSGFRRREQFWGK-VQHVLOKHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 361.4, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIKey: IASAYYMYCTUFNZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 575.49, ALogP 7.96, HBA 6, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): COc1cc(CNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIKey: STERUNUCURXMBK-WYBHTXOVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 stably transfected in HEK293 cells assessed as decrease in calcium influx preincubated for 5 mins followed by capsaicin addition by Fluo-4-AM dye based spectrofluorimetric method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.88, ALogP 8.18, HBA 4, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): OC(COc1ccccc1)Cn1ccnc1
InChIKey: DSFOAKHPYWESFX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 218.26, ALogP 1.32, HBA 4, HBD 1, PSA 47.28, QED 0.82
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: HZZNUWNFLHMBRW-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.43, ALogP 3.35, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged SHP2 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CCCNc1nc(C#Cc2ccc(F)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: RWPOCMUWBQOIFX-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human A2A receptor expressed in HEK293 cells assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 460.49, ALogP 0.61, HBA 10, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: XXRVQNFPJLDWCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cc1
InChIKey: HVEFKEPASIJJOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.35, ALogP 3.7, HBA 4, HBD 2, PSA 85.44, QED 0.77
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(N)=O
InChIKey: OTTPVCXNNVFAAV-QWTJHRAJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 796.05, ALogP 3.83, HBA 10, HBD 5, PSA 219.63, QED 0.17
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)C(C)C)CC2)c2ccccc12
InChIKey: XBLZVWOLMMRHHZ-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.65, ALogP 4.34, HBA 5, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIKey: UFGZPCVLDNZWSV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.52, ALogP 1.69, HBA 7, HBD 6, PSA 165.06, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1C#N
InChIKey: QOFPGIURZHAJIH-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.48, ALogP 4.68, HBA 6, HBD 3, PSA 94.35, QED 0.41
Compound (SMILES): COc1cc(F)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: WIVNLRJLMBFTMY-FNORWQNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.42, ALogP 4.89, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): CC(C)CCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: PEAFXOCWGBXDNU-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.87, ALogP 4.14, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-DUSBFPBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1117.33
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)c(C(=O)OC(C)(C)C)c21
InChIKey: GZVHHKNMMJBWRY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 7.74, HBA 5, HBD 2, PSA 59.59, QED 0.28
Compound (SMILES): NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1
InChIKey: PPCFVJPAIUSMML-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.38, ALogP 1.68, HBA 9, HBD 2, PSA 146.5, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nnc(-c3c[nH]c4ncccc34)s2)c1
InChIKey: CSIPOJFTLXHWGW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.5, ALogP 2.63, HBA 7, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(-n2c(/C=C3\OC(=O)c4c3cc(C)[nH]c4=O)ccc2CO)cc1
InChIKey: XUAROXLBJZMRIJ-ODLFYWEKSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 420.42, ALogP 2.81, HBA 7, HBD 2, PSA 110.62, QED 0.61
Compound (SMILES): COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIKey: KTLQDDGRBDLKMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 598.61, ALogP 1.9, HBA 11, HBD 1, PSA 134.5, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(C)cc1
InChIKey: QBFQUKIOZUNWBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 2.61, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@@H](O)C4)c(Cl)c32)c(F)cc1F
InChIKey: PJIUHKYBPMWXEK-KNVOCYPGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 2.98, HBA 6, HBD 3, PSA 118.44, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccccc4)CC3)cc1)C2.[Cl-]
InChIKey: GBQZYICQLSYFMT-AREUYOMRSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.61, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FFFCLVWMYDQJDS-WTKPUWKFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HVLGSWMYZPWZTD-XOJVSUSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1108.7
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: FRVXYRMGRBRKHN-UTKZUKDTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): CCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHJSYVVAGQVYEC-AEVYOOLXSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 500.58, ALogP 0.55, HBA 12, HBD 4, PSA 191.78, QED 0.28
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1COC1
InChIKey: QNARIGRIJHAUAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 583.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.39, ALogP 4.05, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
InChIKey: XTRSLZMJUJDRCM-SEQHXNGFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 516.58, ALogP -0.03, HBA 13, HBD 5, PSA 186.51, QED 0.15
Compound (SMILES): Cc1ncc(C(=O)Nc2cc3cc(-c4cnc(C)n4C)ccc3cn2)s1
InChIKey: VKJVGBGYCJZKLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.45, ALogP 3.96, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: MBRIZVKVPRBXJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.81, ALogP 1.51, HBA 6, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)CC3)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
InChIKey: UGKBUZRULUXLLI-HLSZOEHGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 5 hrs by firefly/renilla luciferase reporter assay
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 518.61, ALogP 5.12, HBA 7, HBD 1, PSA 83.45, QED 0.36
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N(CC)Cc2ccccc2)cc1OC
InChIKey: OONJTMHYAWPQHW-FYWRMAATSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 396.49, ALogP 4.21, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(Br)cc2)=N\O)c2nonc12
InChIKey: GJNYYWZEIOAHAE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 392.17, ALogP 3.34, HBA 7, HBD 2, PSA 126.68, QED 0.23
Compound (SMILES): COc1cc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cc(OC)c1OC
InChIKey: QRHYHQMFAMRYKQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of 6xHis-tagged human recombinant PDE1B1 expressed in HEK cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 2.17, HBA 8, HBD 0, PSA 91.08, QED 0.65
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3n2)c1
InChIKey: XXOBYQAUHCFICA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): C=CC(=O)NC1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: RXVKNJWYFKQBNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.51, ALogP 4.27, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: CHUALODKFSBYCN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.35, ALogP 2.51, HBA 5, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): O=C1NCCn2nc3c(c21)CC(NCCc1ccc2c(c1)OCO2)CC3
InChIKey: IPUFGTOCPBVIBM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 1.04, HBA 6, HBD 2, PSA 77.41, QED 0.86