lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 2744.73 nM (pChEMBL 5.559999942779541)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE in human erythrocytes using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)n[nH]c3n2)cc1
InChIKey: VYIKAHZTFTUSJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: ZXTMDWZARZFLQP-QKQNDHNRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulator activity at human Nav1.7 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 3375.86
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in sf9 cells by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: JYJTZUGIUWJJIK-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 408.56, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: ITYJDGPPMPQLSS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: PQYXGDZAWKQEEM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) assessed as dissociation constant by ITC method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.61, ALogP 3.44, HBA 9, HBD 1, PSA 110.33, QED 0.31
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
InChIKey: SMBDYXWMASWWCH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.78, ALogP 2.24, HBA 8, HBD 2, PSA 126.89, QED 0.48
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RYAXHFZCIJBMAN-APCKHSOHSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFF1R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1110.24
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1
InChIKey: WWXNEJSUEHLTNE-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 342.37, ALogP 2.69, HBA 6, HBD 4, PSA 104.29, QED 0.57
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIKey: IZPCBCVMTALJQY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 402.41, ALogP 5.85, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB0001464a ACVRL1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KRWCFCQJKXIENS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Testing of Effects on hERG Potassium Channels: To test the blocking effects of the compounds of the present disclosure on hERG potassium currents.
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: KFCMKFQXUXVKHR-ZSALEZMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulator activity at human Nav1.7 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 1296.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 3261.75
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 preincubated for 10 min followed by addition of NADPH and measured after 45 min by LC-MS/MS analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LIASTFOSARABBU-KWODUMNSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.53, ALogP 1.92, HBA 15, HBD 4, PSA 199.1, QED 0.24
Compound (SMILES): CCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: PMFBNJFKLMOVAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia coli using H3K27(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 228.27, ALogP 1.36, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1854.21
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.75, ALogP 2.46, HBA 7, HBD 3, PSA 129.96, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: VMVFABHXOIBCAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to CBl-b (unknown origin) assessed as dissociation constant by Surface plasmon resonance
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: SAPK2a(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without test compounds, or a saturating concentration of Atropine (5 μM) for the determination of non-specific binding. The assay is carried out in 96-well polypropylene plates in a volume of 250 μl. The assay buffer used is 50 mM Tris-HCl, 154 mM NaCl (pH 7.4). The final assay concentration of DMSO is 0.5% (v/v). The plates are sealed and incubated for 2 h at room temperature on an orbital shaker (slow speed). Membranes are harvested onto 96-well unifilter GF/C filter plates pre-treated with 0.5% polyethyleneimine (v/v), using a filter manifold, washed four times with 200 μl of assay buffer. The plates are dried before addition of 50 μl of microscint-0, sealed then read in a Trilux Microbeta scintillation counter. IC50 values are determined from competition curves using a non-linear curve fitting program. Ki values are calculated from IC50 values by the Cheng and Prusoff equation.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QLVGSBXIQFERFK-NBBYSTNSSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Displacement of TAMRA-labeled chemerin 9 from Nluc-tagged GPR1 (unknown origin) transfected in HEK293 cells assessed as inhibition constant incubated for 1 hrs by BRET assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1063.18
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2CR (unknown origin)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine transporter (unknown origin)
Measurement: IC50 = 401.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)n[nH]c3n2)cc1
InChIKey: VYIKAHZTFTUSJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D5 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: ITYJDGPPMPQLSS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
InChIKey: SMBDYXWMASWWCH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.78, ALogP 2.24, HBA 8, HBD 2, PSA 126.89, QED 0.48
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RYAXHFZCIJBMAN-APCKHSOHSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFF1R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1110.24
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1
InChIKey: WWXNEJSUEHLTNE-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.37, ALogP 2.69, HBA 6, HBD 4, PSA 104.29, QED 0.57
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of human AAK1 using peptide as substrate incubated for 120 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB0001464a ACVR1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 1854.21
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1BR (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: SAPK2b(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without test compounds, or a saturating concentration of Atropine (5 μM) for the determination of non-specific binding. The assay is carried out in 96-well polypropylene plates in a volume of 250 μl. The assay buffer used is 50 mM Tris-HCl, 154 mM NaCl (pH 7.4). The final assay concentration of DMSO is 0.5% (v/v). The plates are sealed and incubated for 2 h at room temperature on an orbital shaker (slow speed). Membranes are harvested onto 96-well unifilter GF/C filter plates pre-treated with 0.5% polyethyleneimine (v/v), using a filter manifold, washed four times with 200 μl of assay buffer. The plates are dried before addition of 50 μl of microscint-0, sealed then read in a Trilux Microbeta scintillation counter. IC50 values are determined from competition curves using a non-linear curve fitting program. Ki values are calculated from IC50 values by the Cheng and Prusoff equation.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 14640 nM (pChEMBL 4.829999923706055)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]]Astemizole binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1340.29 nM (pChEMBL 5.869999885559082)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2S receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
InChIKey: SMBDYXWMASWWCH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.78, ALogP 2.24, HBA 8, HBD 2, PSA 126.89, QED 0.48
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RYAXHFZCIJBMAN-APCKHSOHSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1110.24
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of recombinant human BIKe using peptide as substrate incubated for 120 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Selectivity interaction (Biochemical assays (Reaction Biology)) EUB0001464a MAP4K5
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 preincubated for 10 min followed by addition of NADPH and measured after 5 min by LC-MS/MS analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]]Astemizole binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1DR (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: TGFBR1(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: HTRF Assay: PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin Elmer. The assay is based on the competition between the europium (Eu) chelate-labeled cAMP tracer and sample cAMP for binding sites on cAMP-specific monoclonal antibodies (mAb) labelled with the ULight¿ dye. The assay is carried out in 384-well low volume plates in a volume of 10 μl. Human recombinant PDE4B2 (80 pM) is incubated for 2 h with 3 nM cAMP in buffer containing 1×HBSS, 5 mM HEPES, 3 mM MgCl2, 0.1% BSA, pH 7.4 with or without test compounds. The enzymatic reactions are efficiently stopped by the addition of 500 μM IBMX present in the combined Stop/Detection buffer containing europium (Eu) chelate-labeled cAMP tracer and cAMP-specific monoclonal antibodies (mAb) labelled with the ULight¿ dye. Samples are then further incubated for 1 h before plates are read at ex 340 nm and em at 665 nm and 615 nm on an EnVision reader. IC50 values are determined from competition curves using a non-linear curve fitting program.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-HT1B receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human recombinant dopamine D3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
InChIKey: SMBDYXWMASWWCH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.78, ALogP 2.24, HBA 8, HBD 2, PSA 126.89, QED 0.48
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RYAXHFZCIJBMAN-APCKHSOHSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1110.24
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of MAPK8 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant human ARK5 (2 to end residues) using KKKVSRSGLYRSPSMPENLNRPR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Selectivity interaction (Biochemical assays (Reaction Biology)) EUB0001464a DDR1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39