lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C
InChIKey: APMYECWQUSYEAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 364.41, ALogP 3.62, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C
InChIKey: XJBRIBWWNKAGEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 350.38, ALogP 3.23, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1C
InChIKey: ZEDVWMUPMKSMPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 350.38, ALogP 3.23, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1Cl
InChIKey: VARYBRIEQWFKQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 370.8, ALogP 3.58, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1OC
InChIKey: YEVVICJQWKRFLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 366.38, ALogP 2.93, HBA 6, HBD 2, PSA 106.2, QED 0.51
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1F
InChIKey: PTPCUNRKSCXYBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 368.37, ALogP 3.46, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1OC
InChIKey: HTCDYEPEQXLWPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 380.4, ALogP 3.32, HBA 6, HBD 2, PSA 106.2, QED 0.5
Compound (SMILES): C=C(C)C(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: DVNGNDRQMJTNDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 368.37, ALogP 3.46, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): C=C(C)C(=O)Nc1cc(F)cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: JRRWMUIYBQCDTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 368.37, ALogP 3.46, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): C=CC(=O)N1CCc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIKey: LRCIRMQTPNPPBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 362.39, ALogP 2.88, HBA 5, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): C=C(C)C(=O)N1CCc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIKey: SZDUZKOEBGBKKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 376.42, ALogP 3.27, HBA 5, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): C=C(C)C(=O)n1ccc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIKey: PSWPQHQAQHLMNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 374.4, ALogP 3.97, HBA 6, HBD 1, PSA 89.87, QED 0.43
Compound (SMILES): C=C(C)C(=O)Nc1cc(C#N)cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: JOFXXRVSABDSHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 375.39, ALogP 3.19, HBA 6, HBD 2, PSA 120.76, QED 0.52
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1CO
InChIKey: GHXBHHTVIFQPSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 380.4, ALogP 2.81, HBA 6, HBD 3, PSA 117.2, QED 0.45
Compound (SMILES): C=C(C)C(=O)Nc1cc(C)cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: QKOHGEGQPBNQQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 364.41, ALogP 3.62, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C#N
InChIKey: DKMUBTFAPQAKGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 375.39, ALogP 3.19, HBA 6, HBD 2, PSA 120.76, QED 0.52
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C(=O)N(C)C
InChIKey: OQUDZTBSBSXXMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 421.46, ALogP 3.02, HBA 6, HBD 2, PSA 117.28, QED 0.47
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1S(C)(=O)=O
InChIKey: GJGXLLYUJYHVIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 428.47, ALogP 2.72, HBA 7, HBD 2, PSA 131.11, QED 0.46
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1CN(C)C
InChIKey: YRYBZPORDMNNIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.47, ALogP 3.38, HBA 6, HBD 2, PSA 100.21, QED 0.46
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1O
InChIKey: QUUNPIAHOSLMAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 366.38, ALogP 3.02, HBA 6, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cnc1OC
InChIKey: KDVNJNPTUZNTGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 381.39, ALogP 2.72, HBA 7, HBD 2, PSA 119.09, QED 0.5
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c[nH]c1=O
InChIKey: HYYFBGUWKGIAQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 367.37, ALogP 2, HBA 6, HBD 3, PSA 129.83, QED 0.47
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)cn(C)c1=O
InChIKey: QILGLHQMFJWBAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 381.39, ALogP 2.01, HBA 7, HBD 2, PSA 118.97, QED 0.52
Compound (SMILES): C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccn1
InChIKey: GYSKBTPVTGBFMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 351.37, ALogP 2.71, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): C=C(F)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: GIMMUVYGPSSJJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 354.34, ALogP 3.22, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): CC#CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: NUHPKMOFWPTJER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 348.36, ALogP 2.76, HBA 5, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): C=C(Br)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: SIVNSCOIWZVSSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.25, ALogP 3.65, HBA 5, HBD 2, PSA 96.97, QED 0.49
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: SYSXRRPIQONLSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 370.8, ALogP 3.49, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/COC)c3)c12
InChIKey: PDOBZKVDVHVSNZ-VMPITWQZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 380.4, ALogP 2.94, HBA 6, HBD 2, PSA 106.2, QED 0.48
Compound (SMILES): C/C=C\C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: FNUWVXYJGBXLCT-UTCJRWHESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 350.38, ALogP 3.32, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): C=C(F)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1F
InChIKey: MUTOZSXSDDWABJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 372.33, ALogP 3.36, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/C(C)=O)c3)c12
InChIKey: HQTLCRZKHLKYMC-BQYQJAHWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 378.39, ALogP 2.89, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4ccccn4)c3)c12
InChIKey: RNNVFKGKTUBVNR-MDZDMXLPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 413.44, ALogP 3.85, HBA 6, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4ccncc4)c3)c12
InChIKey: BVDRWDGBMLUYEF-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 413.44, ALogP 3.85, HBA 6, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4c[nH]c5ccccc45)c3)c12
InChIKey: RYRMYHPURGOLOW-ZHACJKMWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.49, ALogP 4.93, HBA 5, HBD 3, PSA 112.76, QED 0.25
Compound (SMILES): CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C(/C)C(F)(F)F)c3)c12
InChIKey: NGVKNOPLMMWQDK-XFFZJAGNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAKl, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAKl #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384- well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser.Subsequent reagent additions employed an Agilent Bravo. Next, 18 of 1.1 IX enzyme and 1.1 IX substrate in IX assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at room temperature to allow compound binding to equilibrate. After equilibration, 2 \xL of 10X ATP in IX assay buffer was added to initiate the kinase reaction and the plates were shaken.
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 418.38, ALogP 4.25, HBA 5, HBD 2, PSA 96.97, QED 0.48