lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIKey: CBGVFUHYGDABHM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 492.99, ALogP 2.4, HBA 5, HBD 2, PSA 110.26, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: MOSGVIZZMGFVJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 445.97, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc21
InChIKey: GYEFVMDSYJLXNG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 579.52, ALogP 3.99, HBA 5, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): CCOC(=O)C(CC(C)C)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: PMHMHVOLZUCGNO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 563.12, ALogP 3.9, HBA 6, HBD 1, PSA 99.26, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: RWYDGMGKTVJAMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 512.42, ALogP 3.26, HBA 5, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIKey: IPIAPPMULNKACH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 512.03, ALogP 4.06, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: UJIGDPQMPUZLSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 482.01, ALogP 4.05, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CC(C)C(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIKey: NGJXJZNWJPPFMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 521.04, ALogP 3.03, HBA 5, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: IJDASJAIAGSPIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 550.9, ALogP 5.36, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: ISLTZKFJNUHHLT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 515.01, ALogP 4.58, HBA 4, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CCOC(=O)C(C)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: GJXXKHXVIMSBLS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 521.04, ALogP 2.87, HBA 6, HBD 1, PSA 99.26, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: BMYMTEKSTSNICN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 565.02, ALogP 5.46, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): O=C(O)C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: JIUICJULVOIJQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.92, ALogP 1.82, HBA 5, HBD 1, PSA 98.23, QED 0.72
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: SDNXUOUWRXGQHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 516.45, ALogP 4.71, HBA 4, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): CCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: GXVMPXYIYVWEHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 447.99, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): O=C(O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: LXPHSKWIYJFMFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 492.99, ALogP 2.4, HBA 5, HBD 2, PSA 110.26, QED 0.64
Compound (SMILES): CCOC(=O)C(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(C)C
InChIKey: GLHINSQQSWOQLS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 549.09, ALogP 3.51, HBA 6, HBD 1, PSA 99.26, QED 0.53
Compound (SMILES): CC(C)CC(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIKey: VHMFEJZSTGNPGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.07, ALogP 3.42, HBA 5, HBD 2, PSA 110.26, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1F)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: YMPRNIBHEYGKBG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 515.01, ALogP 4.58, HBA 4, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1
InChIKey: JKIZHNGINCBZCF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.55, ALogP 1.96, HBA 6, HBD 1, PSA 107.46, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: FRMOBERRSVGAKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 497.02, ALogP 4.45, HBA 4, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): CCOC(=O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: ILLYBEMUOIIGFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 521.04, ALogP 2.88, HBA 6, HBD 1, PSA 99.26, QED 0.56
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: JZOAWDCCDWTUFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 597.14, ALogP 4.1, HBA 6, HBD 1, PSA 99.26, QED 0.39
Compound (SMILES): CCC(C)C(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)OC
InChIKey: IITBHWRTPLHBCF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 549.09, ALogP 3.51, HBA 6, HBD 1, PSA 99.26, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: LCKYCDCHIPVEQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 511.52, ALogP 2.97, HBA 5, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): O=C(O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIKey: XPAYWRHGULSKJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.03, ALogP 4.14, HBA 5, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(F)c4)CC3)ccc21
InChIKey: MGPSUCMPNWMIRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 461.52, ALogP 2.09, HBA 5, HBD 1, PSA 98.23, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: JZLIBBJPPDHQDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 541.03, ALogP 4.14, HBA 5, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: QDSANNKDHYCQQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 530.05, ALogP 3.41, HBA 5, HBD 1, PSA 98.23, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)cc1
InChIKey: GEGMUEJWVKVTGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.55, ALogP 1.96, HBA 6, HBD 1, PSA 107.46, QED 0.66
Compound (SMILES): O=C(O)C(Cc1ccccc1)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: NDDZWILBWZPQMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 569.08, ALogP 3.62, HBA 5, HBD 2, PSA 110.26, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: MNDMPZSSPZBHAI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 555.06, ALogP 4.23, HBA 6, HBD 1, PSA 99.26, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)cc1Cl
InChIKey: NZIVWXVGLOEMAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 492, ALogP 2.91, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): COCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: FQWWYYCQCMHTGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.96, ALogP 2.39, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: NDALPTFCBSTALJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.03, ALogP 3.98, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)C(F)(F)F
InChIKey: PTYAEILMYXUVLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 487.93, ALogP 3.69, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: WOZGVIWROXPOIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 492, ALogP 2.99, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: JNIFQMXBSJSBLY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 461.52, ALogP 2.09, HBA 5, HBD 1, PSA 98.23, QED 0.71
Compound (SMILES): O=C(O)CCC(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIKey: OHEFITCPQZJVAQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 551.02, ALogP 2.24, HBA 6, HBD 3, PSA 147.56, QED 0.45
Compound (SMILES): CCOC(=O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: DJVUDJLLVKRPGD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 507.01, ALogP 2.49, HBA 6, HBD 1, PSA 99.26, QED 0.6
Compound (SMILES): N[C@H]1CCN(C(=O)CN(C(=O)/C=C/c2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C1
InChIKey: TYJKNXHZVFQDKO-PZVJUEDKSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 509.53, ALogP 4.86, HBA 4, HBD 1, PSA 75.87, QED 0.46
Compound (SMILES): CCc1cccc(-c2ccc(N(CC(=O)N3CC[C@H](N)C3)C(=O)/C=C/c3ccccc3)cc2)c1
InChIKey: ANCHRWLPDXHYGX-CFWGEQFBSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 453.59, ALogP 4.52, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@H]1CCN(C(=O)CN(C(=O)/C=C/c2ccccc2)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: OSOYNMLVDAQMAZ-GSTVHYHFSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 441.53, ALogP 4.08, HBA 4, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Oc3ccccc3)c2)C1
InChIKey: KHPNQJDXEBEUDN-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 594.56, ALogP 5.2, HBA 5, HBD 2, PSA 87.9, QED 0.33
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: GCGTVJOAENIZRB-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.01, ALogP 3.81, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: WHXMWBWMNMEOEN-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 544.55, ALogP 4.32, HBA 5, HBD 2, PSA 87.9, QED 0.39
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccccc2Oc2ccccc2)C1
InChIKey: AFYPWZIOIJEAMM-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 493.01, ALogP 3.81, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2c(O)cc(C)c(Cl)c2C)c1
InChIKey: MBMVVLWJEXWRCB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 362.88, ALogP 4.41, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2O)c1
InChIKey: PPQXWFMSMPXYRJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.38, ALogP 4.15, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2c(O)cc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: SBPAHNYGLPVIRH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 436.38, ALogP 5.17, HBA 3, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2c(O)cc(C)c(Br)c2C)c1
InChIKey: DTVBXJJHLVRONP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 407.33, ALogP 4.52, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3ccccc3)ccc2O)c1
InChIKey: VPDLRGFVKFCAKS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 376.48, ALogP 4.8, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): CCN(CC)CCCOC(=O)CC1c2ccccc2C=Cc2ccccc21
InChIKey: XHNZGIZVNQUFQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Assay: Approximately 5-20 μg of purified GST-RET proteins were incubated with 1 mM ATP in 20 μL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.5, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CN(C)CCNC1c2ccccc2-c2ccccc21
InChIKey: GQNUPLZPYCRVRN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Assay: Approximately 5-20 μg of purified GST-RET proteins were incubated with 1 mM ATP in 20 μL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.36, ALogP 2.91, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): NCCCC1(CCCN)c2ccccc2-c2ccccc21
InChIKey: YREZIWUCYDRMPK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Assay: Approximately 5-20 μg of purified GST-RET proteins were incubated with 1 mM ATP in 20 μL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.42, ALogP 3.43, HBA 2, HBD 2, PSA 52.04, QED 0.85
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: DUUKXUBPZCGIEL-IQANXLHVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay: The binding affinity of the MDM2 inhibitors disclosed herein was determined using a fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound called PMDM6-F (García-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 611.49, ALogP 4.47, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC(F)(F)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: DUUKXUBPZCGIEL-KNAJXNNHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay: The binding affinity of the MDM2 inhibitors disclosed herein was determined using a fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound called PMDM6-F (García-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 611.49, ALogP 4.47, HBA 5, HBD 3, PSA 82.7, QED 0.47