lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: XZRLHXIFWZKMCO-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3IAK4
Assay: Inhibition of BACE1 in CHO cells expressing human APP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by immunoassay method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.77, ALogP 2.59, HBA 7, HBD 2, PSA 126.28, QED 0.78
Compound (SMILES): CC1(C)OC(N)=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C1(F)F
InChIKey: VZKPBWICQCZMIB-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Activity was measured using a final concentration of 3 μM of the fluorescence-quenched substrate Q-C(HSO3)-Ile-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca, where Q=2-nitro-5-amino benzoic acid and Mca=7-methoxy-4-coumarinyl acetic acid. Catalytic turnover was monitored in a Spectramax Gemini fluorescence plate reader (Molecular Devices) in black 96-well microplates using excitation/emission wavelength of 325 nm and 400 nm, respectively. Fluorescence increase was followed for 15 min, in 1 minute's intervals. The fluorescence/time slopes were calculated from duplicate wells and from wells without inhibitor and the IC50 values were calculated using a logistic 4-parameter model.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.82, ALogP 3.37, HBA 7, HBD 2, PSA 126.28, QED 0.73
Compound (SMILES): COCC[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)OCC1(F)F
InChIKey: PSPGXNMAHYIESQ-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.41, ALogP 2.26, HBA 8, HBD 2, PSA 135.51, QED 0.69
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: LOLRSSGXRIPFCB-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.76, ALogP 3.74, HBA 6, HBD 2, PSA 102.49, QED 0.67
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: CGFNKFZCIRBOAD-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.2, ALogP 3.37, HBA 6, HBD 2, PSA 102.49, QED 0.77
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(OCC(F)F)nc3N)ccc2F)N=C(N)OCC1(F)F
InChIKey: FKUWIXCLOXGDMB-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 461.35, ALogP 1.68, HBA 9, HBD 3, PSA 150.63, QED 0.55
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: PUANGZKWYIUWGX-CQSZACIVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.74, ALogP 2.91, HBA 7, HBD 2, PSA 107.42, QED 0.71
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCC[C@H]3CO)cc2)SC2=NCc3ccccc3CN21
InChIKey: KCNBMJDSPWNQQE-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat cortical membranes
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 449.62, ALogP 4.72, HBA 6, HBD 1, PSA 48.3, QED 0.62
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCCC3)cc2)SC2=NCc3ccccc3CN21
InChIKey: RUTOALHMLUQLAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat cortical membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 433.62, ALogP 5.75, HBA 5, HBD 0, PSA 28.07, QED 0.54
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCC[C@H]3C)cc2)SC2=NCc3ccccc3CN21
InChIKey: QOLYCOJQUSUCGR-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat cortical membranes
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 433.62, ALogP 5.75, HBA 5, HBD 0, PSA 28.07, QED 0.54
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCOCC3)cc2)SC2=NCc3ccccc3CN21
InChIKey: CLOUPUVCLAWRNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat cortical membranes
Measurement: Ki = 0.324 nM (pChEMBL 9.489999771118164)
Descriptors: MW 435.59, ALogP 4.59, HBA 6, HBD 0, PSA 37.3, QED 0.62
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4OC)c3c2s1
InChIKey: CLIWAKTWXZNUAC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 11.13 nM (pChEMBL 7.949999809265137)
Descriptors: MW 395.44, ALogP 3.97, HBA 9, HBD 2, PSA 102.24, QED 0.39
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 values were performed by Reaction Biology Corporation using HotSpot technology Worldwide website: reactionbiology.com, Malvern, PA). Kinase reaction with specific kinase/ substrate pair along with required cofactors was carried out in 20 mM Hepes pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Purified recombinant kinase was incubated with serial 3-fold dilutions of test compounds starting at a final concentration of 10 μM. Reaction was initiated by addition of a mixture of ATP (Sigma, St. Louis MO) and 33P ATP (Perkin Elmer, Waltham MA) to a final concentration of 10 μM and was carried out at room temperature for 120 min, followed by spotting of the reaction onto P81 ion exchange filter paper (Whatman Inc., Piscataway, NJ). Unbound phosphate was removed by extensive washing of filters in 0.75% Phosphoric acid.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4OC)c3c2s1
InChIKey: ZPXSIWLYMMFFCE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 383.41, ALogP 4.1, HBA 8, HBD 2, PSA 93.01, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Cl)c3c2s1
InChIKey: ZQVADOVUSXDTNV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 387.83, ALogP 4.75, HBA 7, HBD 2, PSA 83.78, QED 0.39
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QSGKPYRFWJINEH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin)
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 404.28, ALogP 5.26, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4F)c3c2s1
InChIKey: VONVAHFLRYRXSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 371.37, ALogP 4.23, HBA 7, HBD 2, PSA 83.78, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(O)c([N+](=O)[O-])c4)c3c2s1
InChIKey: HFJRGZBUEXFBMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 396.39, ALogP 3.57, HBA 10, HBD 3, PSA 147.15, QED 0.16
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4cccc(C#N)c4)c3c2s1
InChIKey: ZSZSXTFUWZNVBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 71.98 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.4, ALogP 3.83, HBA 8, HBD 2, PSA 107.57, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2s1
InChIKey: ZLFXEVGPZWFVCB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 18.78 nM (pChEMBL 7.730000019073486)
Descriptors: MW 369.84, ALogP 4.61, HBA 7, HBD 2, PSA 83.78, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(O)c(F)c4)c3c2s1
InChIKey: JMENQRYRZLNDDO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.38, ALogP 3.8, HBA 8, HBD 3, PSA 104.01, QED 0.29
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: OTKQTETZDVGXBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 379.4, ALogP 3.68, HBA 9, HBD 2, PSA 102.24, QED 0.41
Compound (SMILES): CCOC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: QCJWUXFCDRVWGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 393.43, ALogP 4.07, HBA 9, HBD 2, PSA 102.24, QED 0.4
Compound (SMILES): N=C(OCc1ccccc1)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: MDPBVLVUPMAUIA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 37.34 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.5, ALogP 5.25, HBA 9, HBD 2, PSA 102.24, QED 0.28
Compound (SMILES): CN(C)CCNC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: ATHDBSAJUOZJIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 431.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.51, ALogP 3.19, HBA 9, HBD 3, PSA 108.28, QED 0.31
Compound (SMILES): NC(=O)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: BCZQEXKZJLTOFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 194.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.25, ALogP 3.98, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3c2s1
InChIKey: SCSFTOHNPKDROT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 485.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.47, ALogP 3.98, HBA 10, HBD 2, PSA 111.47, QED 0.35
Compound (SMILES): NC(=O)c1nc2ccc3ncnc(Nc4ccc(F)cc4Br)c3c2s1
InChIKey: GDFYUGGDTISZFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 418.25, ALogP 3.98, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): COC(=O)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QTRQYFCAAHDIDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 405.27, ALogP 5.08, HBA 7, HBD 1, PSA 77, QED 0.48
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
InChIKey: WYEVMOFRKALLJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 19.22 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.42, ALogP 3.96, HBA 8, HBD 2, PSA 93.01, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4)c3c2s1
InChIKey: BGXZIBSLBRKDTP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 369.84, ALogP 4.61, HBA 7, HBD 2, PSA 83.78, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccccc4)c3c2s1
InChIKey: BIMZUQRAGIDOLB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 335.39, ALogP 3.95, HBA 7, HBD 2, PSA 83.78, QED 0.44
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(C)cc4)c3c2s1
InChIKey: AVKKQBJQERVCTD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 349.42, ALogP 4.26, HBA 7, HBD 2, PSA 83.78, QED 0.43
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4)c3c2s1
InChIKey: KIMRTWGQATWAQF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 353.38, ALogP 4.09, HBA 7, HBD 2, PSA 83.78, QED 0.43
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(C#N)cc4)c3c2s1
InChIKey: ZGFYGZLBXCHRCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 360.4, ALogP 3.83, HBA 8, HBD 2, PSA 107.57, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3c2s1
InChIKey: OCVVFPATGNRPNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 93.84 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.5, ALogP 5.25, HBA 7, HBD 2, PSA 83.78, QED 0.37
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(N(C)C)cc4)c3c2s1
InChIKey: QISBQDNTYJNGHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 64.28 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.46, ALogP 4.02, HBA 8, HBD 2, PSA 87.02, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3c2s1
InChIKey: NFPDLDFOSLPKHQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 25.21 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.39, ALogP 4.97, HBA 7, HBD 2, PSA 83.78, QED 0.37
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Br)c3c2s1
InChIKey: ZKGOFDAUIALGLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 values were performed by Reaction Biology Corporation using HotSpot technology Worldwide website: reactionbiology.com, Malvern, PA). Kinase reaction with specific kinase/ substrate pair along with required cofactors was carried out in 20 mM Hepes pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Purified recombinant kinase was incubated with serial 3-fold dilutions of test compounds starting at a final concentration of 10 μM. Reaction was initiated by addition of a mixture of ATP (Sigma, St. Louis MO) and 33P ATP (Perkin Elmer, Waltham MA) to a final concentration of 10 μM and was carried out at room temperature for 120 min, followed by spotting of the reaction onto P81 ion exchange filter paper (Whatman Inc., Piscataway, NJ). Unbound phosphate was removed by extensive washing of filters in 0.75% Phosphoric acid.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UJMOODAIQZBRDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 339.33, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: HCNDCTPUDCZMLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced response by calcium mobilization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.37, ALogP 3.18, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: LTGMTZWRANBXGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.56, ALogP 4.02, HBA 7, HBD 4, PSA 131.42, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: FVAPHAVJOTYNMT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.64, ALogP 5.01, HBA 7, HBD 4, PSA 131.42, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2C)no1
InChIKey: MZOIOQHNRFBXRZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.59, ALogP 4.33, HBA 7, HBD 4, PSA 131.42, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2Cl)no1
InChIKey: MCTMTSDANQESNV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 535.01, ALogP 4.67, HBA 7, HBD 4, PSA 131.42, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: GUEYLTKEGFGDCH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 557.66, ALogP 5.73, HBA 7, HBD 4, PSA 137.41, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: IJYDTCORQZBRMY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.65, ALogP 4.97, HBA 8, HBD 4, PSA 146.64, QED 0.22
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: TULDPDLFHDYJMU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.67, ALogP 5.01, HBA 7, HBD 4, PSA 131.42, QED 0.25
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: TXWGCUMZODJNKF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 587.68, ALogP 5.28, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: AEOFEGDYORZHFE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 570.7, ALogP 5.31, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccccc1
InChIKey: KABXDGRHTDMABC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 540.62, ALogP 4.36, HBA 6, HBD 4, PSA 120.61, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: RPUVCLOEZQLZPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.64, ALogP 4.4, HBA 5, HBD 4, PSA 105.39, QED 0.27
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(F)cc1
InChIKey: IIWNWGTVQWYQGV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.61, ALogP 4.5, HBA 6, HBD 4, PSA 120.61, QED 0.23
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(Cl)cc1
InChIKey: VWMMGKJBLQKXLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.07, ALogP 5.02, HBA 6, HBD 4, PSA 120.61, QED 0.21
Compound (SMILES): Cc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: KZOKUOXISXMSOB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 514.59, ALogP 3.7, HBA 7, HBD 4, PSA 131.42, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: GEDYWUPVBNHAFW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3/ITD mutant-mediated stat5 phosphorylation in human MV4-11 cells after 1 hr by Western blot analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.68, ALogP 4.65, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: DVJRDKAXQCFWKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 570.7, ALogP 4.68, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: ZQVJTXFHNNTZEH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.58, ALogP 4.31, HBA 7, HBD 4, PSA 114.1, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: RUZPCSRYDHCWLB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.58, ALogP 3.29, HBA 9, HBD 4, PSA 140.13, QED 0.3
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: CTKQPPMTGQKFRE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.66, ALogP 4.28, HBA 9, HBD 4, PSA 140.13, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: JFOZUFLYZRDCRJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 532.61, ALogP 2.65, HBA 10, HBD 5, PSA 160.36, QED 0.22
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: PJQVRCVOTATLHM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 574.69, ALogP 3.64, HBA 10, HBD 5, PSA 160.36, QED 0.2
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: DCPLEPZZUMGUJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 530.64, ALogP 3.94, HBA 9, HBD 5, PSA 148.92, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: PLOGBNQOJBYSRB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.03, ALogP 4.3, HBA 7, HBD 5, PSA 122.89, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: YGMCKHXDPSZHKE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.59, ALogP 4.72, HBA 5, HBD 4, PSA 105.39, QED 0.31
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
InChIKey: ZTCBHJYWVCQSHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 3.22, HBA 5, HBD 4, PSA 105.39, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)NC5CC5)cc4)n[nH]3)cc2)CC1
InChIKey: XOEGJJMMZVWIBH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.36, HBA 5, HBD 4, PSA 105.39, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)N5CCCC5)cc4)n[nH]3)cc2)CC1
InChIKey: OOOZWRINELDAHO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 3.71, HBA 5, HBD 3, PSA 96.6, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)n[nH]3)cc2)CC1
InChIKey: SDKZHBFUPPRZJU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.58, ALogP 4.12, HBA 6, HBD 4, PSA 118.28, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cccnc5)cc4)n[nH]3)cc2)CC1
InChIKey: FDDALZCZBKBAAT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.58, ALogP 4.12, HBA 6, HBD 4, PSA 118.28, QED 0.32
Compound (SMILES): Cc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)s1
InChIKey: DGTDBYGGVLUJOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.63, ALogP 4.49, HBA 7, HBD 4, PSA 118.28, QED 0.3
Compound (SMILES): CN1CC[C@@]2(Cc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: GVSBGUZFIJPVRO-RBUKOAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2882 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.38, ALogP 2.97, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: RCEICSWGMGYSKW-PMACEKPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 3544 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.41, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: GIVDJBBSPVWSPW-SFTDATJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN1CC[C@@]2(CCCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: FYZPVGUGRCYTCU-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.46, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CC[C@@]2(CCCCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: GDNOHCHHQSYSDA-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3O[C@H]2C1
InChIKey: INCFQRUWTDRKPR-STQMWFEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4182 nM (pChEMBL 5.380000114440918)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: MBSANIMQXDBICP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced response by calcium mobilization assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ncc[nH]4)nc3)cnc12
InChIKey: ORFHOOYRQSXWRQ-PHZGNYQRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 2.43, HBA 9, HBD 3, PSA 159.66, QED 0.35
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3cnn(-c4ccccc4)c3)cnc12
InChIKey: FUTGBNURKSJNDA-OHFIKTQHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.54, ALogP 2.83, HBA 9, HBD 2, PSA 135.91, QED 0.4
Compound (SMILES): Cn1ccc(-c2ccc(-c3cnc4c(N)nc([C@@H]5C[C@H]6CC[C@@H](C5)N6C(=O)c5nnc[nH]5)cn34)cn2)n1
InChIKey: WXGLBDJABWNETN-OSYLJGHBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.55, ALogP 2.44, HBA 10, HBD 2, PSA 148.8, QED 0.39
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)CO)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIKey: XRWVHPKHEAIWOF-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.53, ALogP 3.27, HBA 7, HBD 2, PSA 109.64, QED 0.49
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIKey: ZLCNPQUYKAHNGY-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.56, ALogP 3.71, HBA 8, HBD 2, PSA 130.98, QED 0.39
Compound (SMILES): CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1
InChIKey: MFPAAKZZUIRMKR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) at 4:1 compound to protein concentration after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.78, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1
InChIKey: BAEWPUPLJLNPDC-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau protein aggregation (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.29, ALogP 1.88, HBA 5, HBD 4, PSA 102.15, QED 0.39
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIKey: VMOZFSWFUBLCNN-MRVXSCHDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) at 4:1 compound to protein concentration after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 512.78, ALogP 7.85, HBA 4, HBD 0, PSA 44.76, QED 0.21
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: VGEZERIYGASARU-AZHWPFFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 4307.83
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UTUFBJSVIBBMCH-ZHCPCWLMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1223.4
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: YALLSCMKDJVVTE-PPGCGMPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-CCK8 from CCK2 receptor in HEK293 cells after 2 hrs by TRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3166.61
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCCC(=O)NCCCC(CCCNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: OGQRENYRQNHUIJ-MHGJMAMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-CCK8 from CCK2 receptor in HEK293 cells after 2 hrs by TRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3379.84
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCCC(=O)NCCC(=O)NCCCC(CCCNC(=O)CCNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CCNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: LPMIUYPJSBNUEK-UVFOTUGBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-CCK8 from CCK2 receptor in HEK293 cells after 2 hrs by TRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 3593.08
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCCCC(CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: XPNHJTHUQUKUAD-PMNKOFDKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-CCK8 from CCK2 receptor in HEK293 cells after 2 hrs by TRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3800.27
Compound (SMILES): C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YNCSVKRHKOTPIU-LTLCPEALSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-CCK8 from CCK2 receptor in HEK293 cells after 2 hrs by TRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 842.99, ALogP 1.59, HBA 8, HBD 8, PSA 261.99, QED 0.04