lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4OC)c3c2s1
InChIKey: ZPXSIWLYMMFFCE-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 = 0.36 nM (pChEMBL 9.4399995803833)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 0.99 nM (pChEMBL 9)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of DYRK3 (unknown origin)
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 13.64 nM (pChEMBL 7.869999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 8.63 nM (pChEMBL 8.0600004196167)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 33.93 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.5, ALogP 5.25, HBA 9, HBD 2, PSA 102.24, QED 0.28
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3c2s1
InChIKey: SCSFTOHNPKDROT-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 = 436.1 nM (pChEMBL 6.360000133514404)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 13.08 nM (pChEMBL 7.880000114440918)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 6.06 nM (pChEMBL 8.220000267028809)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 39.03 nM (pChEMBL 7.409999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 35.64 nM (pChEMBL 7.449999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 18.26 nM (pChEMBL 7.739999771118164)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
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 = 0.24 nM (pChEMBL 9.619999885559082)
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 = 33.11 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 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 = 9.3 nM (pChEMBL 8.029999732971191)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: 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 = 53 nM (pChEMBL 7.28000020980835)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 47 nM (pChEMBL 7.329999923706055)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 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: 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 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 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 = 3.1 nM (pChEMBL 8.510000228881836)
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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): CCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WQMCVZIZCXEJMB-GJZGRUSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: BPAMAOVHWMTJIJ-HOTGVXAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 261.36, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: JPLQSWFYNNAWRS-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 275.39, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CN1CC[C@@]2(CCc3ccc(F)cc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: PUKKIOKZFIYPLH-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.4, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3F)c3cc(O)ccc3O[C@H]2C1
InChIKey: HTWSOMFMEXMKFG-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.4, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VLHLEVKJVUXSNX-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 399.53, ALogP 4.97, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: CWMKMTKSZKCCKL-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.56, ALogP 5.36, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: HQNQNLPPHFASRT-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: MZECNVZIHKKHMP-SVBPBHIXSA-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 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: MGCRXQZEMWZLPL-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: UOEDUDFJERAGOF-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): C=CCN1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: UUJPNUHOKLCQHR-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.45, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: CUVNYOJIQGJKFG-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: BOQWEYOMFQQLCU-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: LFZRXHVDLOKSCL-LJAQVGFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 574.59, ALogP 2.1, HBA 12, HBD 3, PSA 170.69, QED 0.13
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: DOASHSIQTDJOIL-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 602.65, ALogP 2.88, HBA 12, HBD 3, PSA 170.69, QED 0.09
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: SZVAVGPGKWOHGK-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 616.68, ALogP 3.27, HBA 12, HBD 3, PSA 170.69, QED 0.08
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FGSUPLOLVHHRHH-XIFFEERXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 630.7, ALogP 3.66, HBA 12, HBD 3, PSA 170.69, QED 0.08
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCC(=O)NO)nn4)ccc3nc2-1
InChIKey: CBEWPDGJGLHJCA-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 560.57, ALogP 1.93, HBA 12, HBD 3, PSA 170.69, QED 0.1
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCCCC(=O)NO)nn4)ccc3nc2-1
InChIKey: HNRWFFAFRXKVJM-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 588.62, ALogP 2.71, HBA 12, HBD 3, PSA 170.69, QED 0.09
Compound (SMILES): Cc1cccc2nc(Cn3cnc4ccccc43)cc(=O)n12
InChIKey: ICTBPKWPCGSFPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIKey: AEIVNSJTXSKRFO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.8, ALogP 2.48, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C5CN(CCO)C5)c4)cc2OCC3)n(C(C)C)n1
InChIKey: XUJGAWJCUSXSNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 474.57, ALogP 2.8, HBA 10, HBD 1, PSA 99.05, QED 0.46
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C5CN(C(=O)[C@H](C)O)C5)c4)cc2OCC3)n(C(C)C)n1
InChIKey: SGTJRXWMOGYPAU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 502.58, ALogP 2.72, HBA 10, HBD 1, PSA 116.12, QED 0.45
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCN5CCOCC5)c4)cc2OCC3)n(C(C)C)n1
InChIKey: IUNJEPPTIHCMCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.6, ALogP 3.29, HBA 10, HBD 0, PSA 88.05, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)Nc1ccncc1
InChIKey: TXUITVBFNLOICH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman method
Measurement: IC50 = 40330 nM (pChEMBL 4.389999866485596)
Descriptors: MW 194.19, ALogP 0.88, HBA 3, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): O=C1CCC(=O)N1c1ccncc1
InChIKey: OSGSEDRHRLQYJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 176.17, ALogP 0.73, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): O=C1C=CC(=O)N1c1ccncc1
InChIKey: BTSOSPLPKKKCCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylcholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 174.16, ALogP 0.51, HBA 3, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3c(F)cccc3F)c1)cn2C1CCCC1
InChIKey: FAFWJMNGAWQHOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 476.49, ALogP 5.28, HBA 6, HBD 3, PSA 114.93, QED 0.34
Compound (SMILES): CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIKey: BAABCALYOOIAEM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.91, ALogP 5.12, HBA 6, HBD 3, PSA 114.93, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: PBHLCYDKXKGQAQ-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 575.74, ALogP 4.22, HBA 9, HBD 2, PSA 118.61, QED 0.34
Compound (SMILES): CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIKey: WEQGMRQXQLCLPO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.52, ALogP 3.14, HBA 7, HBD 2, PSA 97.33, QED 0.61
Compound (SMILES): Oc1ccccc1/C=C/c1ccccc1
InChIKey: AYPZAZPOYROADP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): Oc1cccc(/C=C/c2ccccc2)c1
InChIKey: XBHJTSIYYWRJFQ-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1
InChIKey: FLQOKJWUYDGZIT-VAWYXSNFSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1
InChIKey: XWYXLYCDZKRCAD-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7