lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: LKOVNAMSGQOMEH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 4.81, HBA 5, HBD 2, PSA 109.25, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: SDXKYWITACIFPG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant N-terminal GST-tagged human PASK kinase domain (981 to end residues) expressed in baculovirus-infected Sf9 cells using MBP as substrate incubated for 10 mins followed by ATP addition and measured after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 4, HBA 7, HBD 0, PSA 90.85, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3ccc(/C=C/C(=O)O)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: BAHGGPDSMRDUMK-LNKIKWGQSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 5.08, HBA 5, HBD 1, PSA 81.54, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cccc(C(=O)O)c3nc2-c2ccc(OC)cc2)cc1
InChIKey: MMSOWVXGUMDLFK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 4.68, HBA 5, HBD 1, PSA 81.54, QED 0.54
Compound (SMILES): CCc1ccc(-c2nc3ccc(C(=O)NOC)cc3nc2-c2ccc(CC)cc2)cc1
InChIKey: GPOHIHAQGOSKCM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 5.38, HBA 4, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccccc3)nc2c1
InChIKey: DMICZXPONCMNQQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: VQSIGFPWGROZCL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.35, ALogP 5.68, HBA 3, HBD 1, PSA 63.08, QED 0.49
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: HFIKXJHFFUAPGD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 3.3, HBA 3, HBD 1, PSA 63.08, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: IVITVTMELWMLLG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: RKVWTMDJAWUGKH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 5.06, HBA 4, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1OC
InChIKey: BHOBDKZZKVUGEV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 4.68, HBA 5, HBD 1, PSA 81.54, QED 0.54
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc4ccccc4c3)nc2c1
InChIKey: QCZOPPZLBJWJPY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 5.82, HBA 3, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3cccc4ccccc34)nc2c1
InChIKey: KTUYATFWXVMNDU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 5.82, HBA 3, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: PLVDQGVVEUYAEF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 4.39, HBA 5, HBD 1, PSA 81.54, QED 0.58
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccncc3)nc2c1
InChIKey: WMBQLFTZMJRTJZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 4.06, HBA 4, HBD 1, PSA 75.97, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: CPQPLYWLSNFIEB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: IFAKKFYAAWEPEM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 4.67, HBA 4, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3-c3ccccc3)nc2c1
InChIKey: MKYZYHOFNNIWKP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 6.33, HBA 3, HBD 1, PSA 63.08, QED 0.38
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2cc1O
InChIKey: XRZLNHWYQMDMBP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 378.33, ALogP 4.65, HBA 4, HBD 2, PSA 83.31, QED 0.54
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2cc1O
InChIKey: ZBTBCHMFCUUTFI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 411.24, ALogP 5.67, HBA 4, HBD 2, PSA 83.31, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cc(O)c(C(=O)O)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: SXSJFIMSZUMBQS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 4.38, HBA 6, HBD 2, PSA 101.77, QED 0.51
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)nc2cc1O
InChIKey: MDICPFWMGXFZKX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.35, ALogP 3.78, HBA 6, HBD 4, PSA 123.77, QED 0.43
Compound (SMILES): O=C(O)c1cc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2cc1O
InChIKey: FDNGSEINPYRWJB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 374.35, ALogP 3.78, HBA 6, HBD 4, PSA 123.77, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: NUTMAJXOCBTZGS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.8, ALogP 5.32, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(Br)cc3)nc2c1
InChIKey: JYEDHQQNZQECPO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.25, ALogP 5.42, HBA 3, HBD 1, PSA 63.08, QED 0.49
Compound (SMILES): CCc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: LGHKUUKBIYGDFU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 5.22, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CO)cc3)nc2c1
InChIKey: MWBIAEHQUHCLFQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 4.15, HBA 4, HBD 2, PSA 83.31, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: FQUHBMGHIQIMHY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 4.36, HBA 4, HBD 2, PSA 100.38, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: RNJUKBASIDVHNM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.35, ALogP 5.56, HBA 4, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: AWJFCVVCZQGEBH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.35, ALogP 5.56, HBA 4, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3cccc(F)c3)nc2c1
InChIKey: IFAXBPIQYAEPNA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 344.35, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: CLDGDZCYKRIMAD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)c1
InChIKey: XWGVPJHONDGYSN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: HNZQAHBKTOPKDO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccoc3)nc2c1
InChIKey: VTMZZIVJGBGITD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccsc3)nc2c1
InChIKey: VHDKTSYZJJNHCG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 4.72, HBA 4, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(O)cc3)nc2c1
InChIKey: LHVYPAAVHMQJBU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 4.37, HBA 4, HBD 2, PSA 83.31, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)c(OC)c1
InChIKey: JCMPAWBUTRMSQT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 4.68, HBA 5, HBD 1, PSA 81.54, QED 0.54
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3cccc(O)c3)nc2c1
InChIKey: HGWPYENLOIIHEL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 4.37, HBA 4, HBD 2, PSA 83.31, QED 0.58
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: VJZVOMQNHDALMN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 6.33, HBA 3, HBD 1, PSA 63.08, QED 0.38
Compound (SMILES): CCc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: NMJOGEQBGNJVBX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.56, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cc(C(=O)O)ccc3cc2-c2ccccc2)cc1
InChIKey: LAGVBLRSVWFBOJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK kinase domain using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 5.28, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)ccc3nc2-c2ccc(OC)cc2)cc1
InChIKey: RDSIXRUOHIMDHA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK kinase domain using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 5.28, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(-c3ccc4ccccc4c3)c2)[nH]1
InChIKey: NYLJFVLNXGXIIR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.43, ALogP 4.47, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): COc1cc(Cl)cc(-c2cccc(-c3nnc(SCC(=O)O)[nH]3)c2)c1
InChIKey: DIEAMSIMCPNEDS-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.84, ALogP 3.98, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): COc1ccc2cc(-c3cccc(-c4nnc(SCC(=O)O)[nH]4)c3)ccc2c1
InChIKey: CAVOJMAAZZFQHO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 391.45, ALogP 4.48, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1[N+](=O)[O-]
InChIKey: GYVHWQQLTZEWIL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 294.29, ALogP 1.87, HBA 6, HBD 2, PSA 122.01, QED 0.49
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(-c3cccs3)c2)[nH]1
InChIKey: KDHNXCPYRVSDPW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.4, ALogP 3.38, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cccc(-c3nnc(SCC(=O)O)[nH]3)c2)c1
InChIKey: HLLLWQUEWXWYQO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.38, ALogP 3.19, HBA 5, HBD 2, PSA 102.66, QED 0.69
Compound (SMILES): O=C(O)CSc1nnc(-c2cc(Br)ccc2O)[nH]1
InChIKey: ZLZYCBHQNZOZFY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 330.16, ALogP 2.12, HBA 5, HBD 3, PSA 99.1, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1[N+](=O)[O-]
InChIKey: DGOXBABDXDPZPI-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 310.29, ALogP 1.57, HBA 7, HBD 2, PSA 131.24, QED 0.47
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIKey: GYFVGPSAPZKNND-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.27, ALogP 1.56, HBA 6, HBD 2, PSA 122.01, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: FVURUACWELKKLB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.28, ALogP 1.52, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): COc1cc(F)cc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: NVDOPCROXHHSCD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.28, ALogP 1.8, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): Cc1ccc(O)c(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: YJLKWAQQGRMVSO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.29, ALogP 1.66, HBA 5, HBD 3, PSA 99.1, QED 0.73
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(C(F)(F)F)c2)[nH]1
InChIKey: PZLGLQULKXBUAQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.26, ALogP 2.67, HBA 4, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)cc(F)c1O
InChIKey: UXHBEKHWTYXDBR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 299.28, ALogP 1.5, HBA 6, HBD 3, PSA 108.33, QED 0.72
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(F)c(F)c2)[nH]1
InChIKey: HQWTVGQYWWMZCX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.25, ALogP 1.93, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nnc(SCC(=O)O)[nH]3)cc2[N+](=O)[O-])c1
InChIKey: KCSJZOUBRHTBPC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.39, ALogP 3.66, HBA 7, HBD 2, PSA 131.24, QED 0.36
Compound (SMILES): CC(=O)c1cccc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: LEQFTKYEOCOGTC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.31, ALogP 1.85, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(-n3cncn3)c2)[nH]1
InChIKey: GMEGCZRBFMFFNS-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.32, ALogP 1.23, HBA 7, HBD 2, PSA 109.58, QED 0.68
Compound (SMILES): COc1ccc(O)c(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: XTJKPZZOQKQFMC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 281.29, ALogP 1.36, HBA 6, HBD 3, PSA 108.33, QED 0.71
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)ccc1F
InChIKey: XLBNVYJEJZQYIO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.28, ALogP 1.8, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(F)c2)[nH]1
InChIKey: OOASMDLEFGQJCF-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 253.26, ALogP 1.79, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1C
InChIKey: YPAAUSYPKSXBOK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.32, ALogP 1.97, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(O)c(O)c2)[nH]1
InChIKey: BJSWBVUGQWPSFM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.27, ALogP 1.06, HBA 6, HBD 4, PSA 119.33, QED 0.48
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: UJDYTBRVBAZZLL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.33, QED 0.78
Compound (SMILES): O=C(O)CSc1nnc(-c2cc(O)ccc2O)[nH]1
InChIKey: OBDMIIQHNGIBNT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 267.27, ALogP 1.06, HBA 6, HBD 4, PSA 119.33, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: PTFMZGZOUIPSAK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.36, ALogP 1.05, HBA 6, HBD 2, PSA 113.01, QED 0.79
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(-c3cnccn3)c2)[nH]1
InChIKey: TVCPAYAWSRBORE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.34, ALogP 2.11, HBA 6, HBD 2, PSA 104.65, QED 0.69
Compound (SMILES): O=C(O)CSc1nnc(-c2cc(O)cc(O)c2)[nH]1
InChIKey: BIQYLNMKWZXHCR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 267.27, ALogP 1.06, HBA 6, HBD 4, PSA 119.33, QED 0.61
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(O)c([N+](=O)[O-])c2)[nH]1
InChIKey: MEPILLBLQRCYKJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.26, ALogP 1.26, HBA 7, HBD 3, PSA 142.24, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)O)[nH]2)c(O)c1
InChIKey: GVIVMDVSNOGJQO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 265.29, ALogP 1.66, HBA 5, HBD 3, PSA 99.1, QED 0.73
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(O)c(F)c2)[nH]1
InChIKey: IHYSWYGIANYDJK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 269.26, ALogP 1.49, HBA 5, HBD 3, PSA 99.1, QED 0.73
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(-n3ccnc3)cc2)[nH]1
InChIKey: NLDLEUHSHWCUPK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 301.33, ALogP 1.83, HBA 6, HBD 2, PSA 96.69, QED 0.7
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: VYNJXUUTGUCWTD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.37, ALogP 3.32, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(-c3cncnc3)cc2)[nH]1
InChIKey: YMKJLFMESSGSQK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 313.34, ALogP 2.11, HBA 6, HBD 2, PSA 104.65, QED 0.69
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)cc(OC)c1OC
InChIKey: IJKVCIZBPFDIKY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.35, ALogP 1.67, HBA 7, HBD 2, PSA 106.56, QED 0.74
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(F)c2O)[nH]1
InChIKey: IVOSYFSFJJQTIW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 269.26, ALogP 1.49, HBA 5, HBD 3, PSA 99.1, QED 0.73
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)ccc1OC(=O)C1CC1
InChIKey: GZRXQGMKFHTISK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.37, ALogP 1.97, HBA 7, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): O=C(O)c1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIKey: OEADRPRJNCGXTH-VKJFTORMSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.25, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(C2=NN=C(NCc3ccco3)SC2)ccc1Cl
InChIKey: NNIWIEBZBVZUGN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.79, ALogP 3.44, HBA 7, HBD 1, PSA 93.03, QED 0.67
Compound (SMILES): c1ccc(-c2ccc(C3=NN=C(NCc4ccco4)SC3)cc2)cc1
InChIKey: JSVIVXJAODOVJD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.44, ALogP 4.54, HBA 5, HBD 1, PSA 49.89, QED 0.75
Compound (SMILES): Oc1ccc(-c2nnc(NCCc3ccccc3)s2)cc1
InChIKey: ZPYRVUUDIFLCPE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 297.38, ALogP 3.57, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIKey: LNKPJZHEOFEDAI-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 319.26, ALogP 2.55, HBA 5, HBD 2, PSA 88.1, QED 0.82
Compound (SMILES): Cc1ccc2nc(NC=O)sc2c1
InChIKey: BXECWECUZLQVKJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 192.24, ALogP 2.17, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Nc1ccc(CCc2nc3cc(N)ccc3o2)cc1
InChIKey: FRQHRMYHNCCGGV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 17810 nM (pChEMBL 4.75)
Descriptors: MW 253.31, ALogP 2.78, HBA 4, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): C1=Nc2cccc3cccc(c23)N1
InChIKey: AAQTWLBJPNLKHT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 168.2, ALogP 2.93, HBA 2, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIKey: BLVMMHBXXZHNCN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 478.47, ALogP 5.34, HBA 5, HBD 1, PSA 69.56, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: JZRLQKWCGIHMFP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.72, HBA 6, HBD 1, PSA 82.45, QED 0.55
Compound (SMILES): CC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: ZWSXQSUVWDSQRL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.44, HBA 5, HBD 1, PSA 86.63, QED 0.72
Compound (SMILES): CN(c1ccccc1)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: OIERDXDJSUXCJG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 5.1, HBA 5, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: FOCBNROQRJKFDF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.84, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CC(=O)NC1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: VYWWYKKBSKHRBG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.1, HBA 5, HBD 2, PSA 95.42, QED 0.71
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)S(C)(=O)=O
InChIKey: GMWUTXPMKGSGJQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.39, HBA 5, HBD 1, PSA 100.46, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc4C3)nc2c1
InChIKey: WGOOJGCSXFSODR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 4.56, HBA 4, HBD 1, PSA 66.32, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3)nc2c1
InChIKey: HTVPAGXKVGAZQE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 4.65, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: DIHPRBCCRNGYHE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 4.67, HBA 4, HBD 1, PSA 66.32, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(NC3CCCCC3)nc2c1
InChIKey: XELMYGGXYVNIMI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 4.74, HBA 4, HBD 2, PSA 75.11, QED 0.71