lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [C-]#[N+][C@H]1C[C@H](OC(C)=O)[C@@H](O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: SNZYZIICBZKGCG-QAETUUGQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 451.41, ALogP 2.66, HBA 7, HBD 3, PSA 123.83, QED 0.47
Compound (SMILES): N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIKey: FSWMZRDUSOUTIU-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.44, ALogP 3.27, HBA 7, HBD 2, PSA 130.87, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIKey: RTTMQMYAQIXINM-XHDPSFHLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.45, ALogP 2.98, HBA 7, HBD 2, PSA 130.87, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)CC(F)(F)F)cc2)n1
InChIKey: NDGWCDFBMHRQMA-HKALDPMFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.46, ALogP 3.32, HBA 7, HBD 2, PSA 130.87, QED 0.69
Compound (SMILES): N#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIKey: ZWWFNRRXUMRAJW-VCQMFTIRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.43, ALogP 2.24, HBA 8, HBD 3, PSA 151.1, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C#N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIKey: VSVCYGSVZLNTFJ-HZBOCPGUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.5, ALogP 3.62, HBA 7, HBD 3, PSA 135.06, QED 0.65
Compound (SMILES): N#C[C@H]1CCC2(CC1n1cc(C(N)=O)c(Nc3ccccc3)n1)OCCO2
InChIKey: GOYVGGAPXFQVDR-JBZHPUCOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.41, ALogP 2.33, HBA 7, HBD 2, PSA 115.19, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)CCS3(=O)=O)n1
InChIKey: WEDMUQAARSMCKF-XJKSGUPXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.48, ALogP 2.31, HBA 7, HBD 2, PSA 130.87, QED 0.81
Compound (SMILES): N#C[C@@H]1CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: QMBHRWPFACKJPC-FZMZJTMJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 295.35, ALogP 2.59, HBA 5, HBD 2, PSA 96.73, QED 0.91
Compound (SMILES): [C-]#[N+][C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1
InChIKey: BEQUXPWABQNQFH-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.41, ALogP 2.76, HBA 5, HBD 3, PSA 114.6, QED 0.68
Compound (SMILES): CN(C)[C@@H]1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIKey: WKPHKNZFEHGZPX-VMGRFDJRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 370.43, ALogP 2.66, HBA 6, HBD 2, PSA 99.97, QED 0.84
Compound (SMILES): CC1(C)CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIKey: CJRGAVZVFRENLI-CJNGLKHVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.43, ALogP 3.62, HBA 5, HBD 2, PSA 96.73, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)C1CC[C@@H](C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIKey: OSHWAHCVJQUXFL-CSLYMUCUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.49, ALogP 3.55, HBA 7, HBD 2, PSA 123.03, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIKey: ZWWFNRRXUMRAJW-WBIUFABUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.43, ALogP 2.24, HBA 8, HBD 3, PSA 151.1, QED 0.62
Compound (SMILES): C[C@]1(C#N)CC[C@H](F)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIKey: BNQKJGJUAUXQSY-XLWVJDPXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #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 mL 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 uL of 1.11x enzyme and 1.11x substrate in 1x 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 ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.38, ALogP 3.46, HBA 5, HBD 2, PSA 96.73, QED 0.87
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
InChIKey: COTYYZPYDJKKIS-KQMWNOITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 5004 ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.57, ALogP 4.62, HBA 5, HBD 1, PSA 75.43, QED 0.76
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
InChIKey: WKPMMJFYKKQWLO-WZMLIQCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 5004 ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.54, ALogP 4.23, HBA 5, HBD 1, PSA 75.43, QED 0.8
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCC2)c1=O
InChIKey: YQRPDABJJCVAGZ-ZBYYUNFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 5004 ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.61, ALogP 5.55, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C23CCCC(CCC2)C3)c1=O
InChIKey: HQRWWKRMPLZJMJ-YHSYXWOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 5004 ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.57, ALogP 4.77, HBA 5, HBD 1, PSA 75.43, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(C(=O)O)nc4ccccc41)C3)C2
InChIKey: OWAGGONYNCKXDC-PCXLCNFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 5004 ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.6, ALogP 4.87, HBA 5, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCCC2)c1=O
InChIKey: DNQQJKRDKSYDKP-JKHIJQBDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 5004 ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.64, ALogP 5.94, HBA 5, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: SSDFTYWIYVWCIE-KDURUIRLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme inhibition assays, compounds were tested in range of ten concentrations from 10 uM to 0.0005 uM using purified enzymes and the Hotspot kinase assay. Reaction conditions were 1 uM ATP, one hour incubation with inhibitor, and kinase activity detected using 33-ATP phosphorylation of an appropriately selected peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 4.65, HBA 7, HBD 2, PSA 107.95, QED 0.41
Compound (SMILES): C=CS(=O)(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BZDZSNZQRWOSGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 476.56, ALogP 3.98, HBA 8, HBD 1, PSA 116.23, QED 0.45
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IDIZKFVKMFGLPN-FTUXVVSKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme inhibition assays, compounds were tested in range of ten concentrations from 10 uM to 0.0005 uM using purified enzymes and the Hotspot kinase assay. Reaction conditions were 1 uM ATP, one hour incubation with inhibitor, and kinase activity detected using 33-ATP phosphorylation of an appropriately selected peptide substrate.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.6, ALogP 4.15, HBA 8, HBD 1, PSA 102.4, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: KALPRSFUZYGTNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): c1ccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)cc1
InChIKey: RTCFKJVSDGLJAM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.45, ALogP 4.17, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)cc1
InChIKey: CUJPUWSIKWTBRS-UHFFFAOYSA-N
Target: Rho GDP-dissociation inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52565
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.48, ALogP 4.48, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): OCCOc1cccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)c1
InChIKey: HWGXVQXOZZVGKP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.5, ALogP 3.54, HBA 5, HBD 3, PSA 73.41, QED 0.57
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(Nc2ccc4[nH]ncc4c2)C3)cc1OCCO
InChIKey: ODUYVHAFJTXMAF-UHFFFAOYSA-N
Target: Rho GDP-dissociation inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52565
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.53, ALogP 3.85, HBA 5, HBD 3, PSA 73.41, QED 0.56
Compound (SMILES): c1ccc(CN2CC3CCC2C3Nc2ccc3[nH]ncc3c2)cc1
InChIKey: UTVPCECSRXIEDH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Inhibition of Rho kinase 2 and Rho kinase 1 activity was determined using the IMAP™ Screening Express Kit (Molecular Devices product number #8073). Rho kinase 2 enzyme (Upstate/Chemicon #14-451), Rho kinase 1 (Upstate/Chemicon #14-601) and Flourescein tagged substrate peptide F1-AKRRRLSSLRA (Molecular Devices product number R7184) was pre-incubated with a test compound for 5 minutes in buffer containing 10 mM Tris-HCl pH 7.2, 10 mM MgCl2, and 0.1% BSA. Following the pre-incubation, 10 μM ATP was added to initiate the reaction. After 60 minutes at room temperature, Molecular Devices IMAP™ binding solution was added to bind phosphorylated substrate. After 30 minutes of incubation in the presence of the IMAP™ beads, the fluorescence polarization was read and the ratio was reported as mP.
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: FVQTZAVABYIQGN-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 491.53, ALogP -1.12, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: VNHHRJRZJZNYCL-GOSISDBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 505.55, ALogP -1.03, HBA 8, HBD 6, PSA 200.77, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: SWRWEBCZNDCUHE-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 491.53, ALogP -1.12, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CFTOBJMSXPABSM-GOSISDBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 505.55, ALogP -1.03, HBA 8, HBD 6, PSA 200.77, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2C(=O)O)cc1
InChIKey: IYWSRHAQECQVEQ-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: Enzyme Assay: Inhibition constant of the compound against Thrombin
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 491.53, ALogP -1.12, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PTHXQAIWUFJVSU-SCLBCKFNSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.55, ALogP -0.73, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BBAZXQQFVDXNHA-SCLBCKFNSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.55, ALogP -0.73, HBA 7, HBD 7, PSA 211.77, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UMTXMVBYSMIVTH-IFXJQAMLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 486.55, ALogP -0.56, HBA 7, HBD 6, PSA 198.26, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(CN)cc2)cc1
InChIKey: XTINWPDNJKDTDS-GOSISDBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.56, ALogP -1.36, HBA 7, HBD 7, PSA 200.49, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BZFNGVIFENBIEV-ZWKOTPCHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.56, ALogP -1.49, HBA 7, HBD 7, PSA 200.49, QED 0.14
Compound (SMILES): CC(O)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YUESBYLBLODZCY-BRQZFJGMSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.57, ALogP -1.07, HBA 7, HBD 7, PSA 194.7, QED 0.14
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JXDRVTULOVVFJK-KDVIAZGZSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 581.7, ALogP 1.16, HBA 7, HBD 6, PSA 183.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: BFBUYZVPTHCXCJ-ZWKOTPCHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.55, ALogP -1.76, HBA 8, HBD 8, PSA 232, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: ZUGQWKKBKUBIAV-ZWKOTPCHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.55, ALogP -1.76, HBA 8, HBD 8, PSA 232, QED 0.11
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: ZMSQIVBNHIMPNU-RBUKOAKNSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 535.58, ALogP -1.67, HBA 9, HBD 7, PSA 221, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: SJXWFXDEIBMMEG-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 481.96, ALogP -0.16, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): Cc1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: CYBWAZVYPDOAOW-GOSISDBHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 461.54, ALogP -0.51, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(F)cc2)cc1
InChIKey: PLWLISMFLWIBNF-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.51, ALogP -0.68, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ITGOAPKQQWGASV-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 516.41, ALogP 0.49, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccncc2)cc1
InChIKey: IBTFWKISFQNFGQ-MRXNPFEDSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 448.51, ALogP -1.42, HBA 7, HBD 6, PSA 187.36, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: JRGYHLAOYQDMNM-LEWJYISDSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 518.64, ALogP -0.32, HBA 7, HBD 7, PSA 200.49, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: WWDFPEZFNGBGEX-ZESVVUHVSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 985.17, ALogP -1.95, HBA 17, HBD 9, PSA 332.53, QED 0.02
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)C(N)CNS(=O)(=O)Cc2ccccc2)cc1
InChIKey: GQVFTAXOXBLSOQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 446.53, ALogP -0.85, HBA 6, HBD 6, PSA 180.26, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: LEHTWFAAQZWNNG-SFTDATJTSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.61, ALogP -0.48, HBA 7, HBD 7, PSA 203.15, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@H](CO)NS(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1
InChIKey: MVESHNBSRMOFED-SFHVURJKSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 505.55, ALogP -1.19, HBA 7, HBD 7, PSA 211.77, QED 0.13
Compound (SMILES): COc1cccc(F)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: AAZFQOKHSPCTNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.39, ALogP 4.89, HBA 5, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: MKOLXWVBZSYQAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.76, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccccc3)nc12
InChIKey: XHHLNXGRCATNDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.82, ALogP 5.4, HBA 4, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(Cl)c(Cl)c3)nnc2c1
InChIKey: PKACVUDGDZAACR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.32, ALogP 6.67, HBA 4, HBD 1, PSA 50.7, QED 0.41