lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(C)c(-c5nc(C)co5)c4[nH]3)ccc21
InChIKey: BXYOBXSUOKTLFJ-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 374.4, ALogP 3.33, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc(C)no5)c4[nH]3)ccc21
InChIKey: IEMSGPQJINCBEC-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 361.37, ALogP 2.42, HBA 8, HBD 1, PSA 106.9, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc3occc3c2)[nH]c2c(-c3nccs3)cnn12
InChIKey: FOBLJXZDHHTVNK-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 334.36, ALogP 3.56, HBA 6, HBD 1, PSA 76.19, QED 0.54
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4nc5ccccc5o4)c3[nH]2)ccc1Cl
InChIKey: DMWXGEGYUAENPO-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 392.8, ALogP 4.16, HBA 6, HBD 1, PSA 85.42, QED 0.5
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4ncc(C)o4)c3[nH]2)ccc1Cl
InChIKey: ROUCFNSHRIYMCT-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 370.8, ALogP 3.71, HBA 6, HBD 1, PSA 85.42, QED 0.59
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)o1
InChIKey: FTYOEVWXBIMWFU-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 326.74, ALogP 3.31, HBA 5, HBD 1, PSA 76.19, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3ncco3)cnn12
InChIKey: NEDFWOYHGVMMLG-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 312.72, ALogP 3, HBA 5, HBD 1, PSA 76.19, QED 0.62
Compound (SMILES): CCn1nnc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: LXBPKGNVJPRCIW-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 347.34, ALogP 2.11, HBA 8, HBD 1, PSA 106.9, QED 0.54
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4noc5ccccc45)c3[nH]2)ccc1Cl
InChIKey: APYBJYRYDNODCL-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 392.8, ALogP 4.16, HBA 6, HBD 1, PSA 85.42, QED 0.5
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1Cl
InChIKey: HVMPGZCMKKFVFI-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 355.79, ALogP 2.75, HBA 6, HBD 1, PSA 77.21, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4cc(C)no4)c3[nH]2)ccc1Cl
InChIKey: DTHUQXDLUJOGRE-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 356.77, ALogP 3.32, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ccnn5C)c4[nH]3)ccc21
InChIKey: WLTDMWHMHYLJMY-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 359.39, ALogP 2.46, HBA 7, HBD 1, PSA 85.8, QED 0.54
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccn(C)n4)c3[nH]2)ccc1Cl
InChIKey: QLPCGJIYMICBGQ-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 355.79, ALogP 2.75, HBA 6, HBD 1, PSA 77.21, QED 0.61
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21
InChIKey: WFNAILLJVSFJMJ-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 345.37, ALogP 2.45, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(C)s4)c3[nH]2)ccc1Cl
InChIKey: HGUKDAAWABNUSK-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 372.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3nccs3)cnn12
InChIKey: SMLSWMSUOROXFZ-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 328.78, ALogP 3.47, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1csc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1
InChIKey: AGWNLNOJIOLMLX-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 342.81, ALogP 3.77, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5noc6ccccc56)c4[nH]3)ccc21
InChIKey: IREPRRJUWAKECD-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 396.41, ALogP 3.87, HBA 7, HBD 1, PSA 94.01, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3noc4ccccc34)cnn12
InChIKey: HVOZPIKEBOPODK-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 397.22, ALogP 4.8, HBA 5, HBD 1, PSA 76.19, QED 0.46
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5occc5c4)[nH]c23)n1
InChIKey: VCZDTEJEAISLBA-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 333.31, ALogP 2.79, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(-c5ccccc5)o4)c3[nH]2)ccc1Cl
InChIKey: ZQDBGGRZEHAEKJ-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 418.84, ALogP 4.67, HBA 6, HBD 1, PSA 85.42, QED 0.46
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncc(-c6ccccc6)o5)c4[nH]3)ccc21
InChIKey: CCCHODQQLJBPLZ-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 422.45, ALogP 4.38, HBA 7, HBD 1, PSA 94.01, QED 0.45
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c12
InChIKey: YPRFGCJTWZKQFB-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 369.81, ALogP 3.24, HBA 6, HBD 1, PSA 77.21, QED 0.6
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: XELSVAHEMHYPIC-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 339.79, ALogP 3.23, HBA 5, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c12
InChIKey: CDCLTQVEAFMJMC-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 373.42, ALogP 2.94, HBA 7, HBD 1, PSA 85.8, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc(C)n[nH]5)c4[nH]3)ccc21
InChIKey: NCEAEJKPAMXCEZ-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 359.39, ALogP 2.76, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4cc(C)n[nH]4)c3[nH]2)ccc1Cl
InChIKey: PGSOGIYVJJDJPJ-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 355.79, ALogP 3.05, HBA 5, HBD 2, PSA 88.07, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3cc[nH]n3)cnn12
InChIKey: DSWIUDPISTWQHR-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 346.18, ALogP 3.39, HBA 4, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21
InChIKey: KNYJJFISOYEOLB-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 331.34, ALogP 1.97, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): Cc1csc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: MISURVWIWFWWGP-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 362.42, ALogP 3.01, HBA 7, HBD 1, PSA 80.87, QED 0.52
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(Cn3cccn3)c2)[nH]1
InChIKey: XHCKTHCWRMKAAT-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 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 315.36, ALogP 1.89, HBA 6, HBD 2, PSA 96.69, QED 0.67
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)cc(OC)c1O
InChIKey: WRLNPBSWGNFJTB-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 311.32, ALogP 1.37, HBA 7, HBD 3, PSA 117.56, QED 0.68
Compound (SMILES): CCSc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1
InChIKey: MKTYHOAYADIYTD-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 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.39, ALogP 2.76, HBA 5, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): COC(=O)c1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1
InChIKey: UXFPWPNUEFOUOM-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 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 293.3, ALogP 1.43, HBA 6, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)ccc1OC(C)=O
InChIKey: PVPHYKOFANKOPY-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 1.58, HBA 7, HBD 2, PSA 114.4, QED 0.47
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(F)c2F)[nH]1
InChIKey: FFFOANXLYPGFSO-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 271.25, ALogP 1.93, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(O)cc2O)[nH]1
InChIKey: AAKTVNSSEWFEQZ-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 267.27, ALogP 1.06, HBA 6, HBD 4, PSA 119.33, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1O
InChIKey: MFIGJTDYUSPBRU-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 281.29, ALogP 1.36, HBA 6, HBD 3, PSA 108.33, QED 0.71
Compound (SMILES): O=C(O)CSc1nnc(-c2cc([N+](=O)[O-])ccc2O)[nH]1
InChIKey: JXQUFVALGCTDML-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.26, ALogP 1.26, HBA 7, HBD 3, PSA 142.24, QED 0.42
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: FHWAPQFVYUIWTB-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 249.29, ALogP 1.96, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(N3CCCC3=O)cc2)[nH]1
InChIKey: VEHLOGPRGXWRIM-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 318.36, ALogP 1.78, HBA 5, HBD 2, PSA 99.18, QED 0.82
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)cc([N+](=O)[O-])c1O
InChIKey: IXOIFKTUJPNIPW-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.29, ALogP 1.27, HBA 8, HBD 3, PSA 151.47, QED 0.4
Compound (SMILES): C[S+]([O-])c1cccc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: ZGVKSEJWYDONFR-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.36, ALogP 1.39, HBA 5, HBD 2, PSA 101.93, QED 0.64
Compound (SMILES): COc1ccc(F)c(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: MGMKVLBSJXZPEM-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 283.28, ALogP 1.8, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: LIIRMLFSLKOZHU-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 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.38, ALogP 0.56, HBA 6, HBD 3, PSA 125.04, QED 0.66
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)cc(O)c1OC
InChIKey: HDVKCWRACVBLRR-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 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 311.32, ALogP 1.37, HBA 7, HBD 3, PSA 117.56, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)c(O)c1
InChIKey: YIPKVIXQZUSRBW-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 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.29, ALogP 1.36, HBA 6, HBD 3, PSA 108.33, QED 0.71
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(N3CCNCC3)c2)[nH]1
InChIKey: NLFBRYRTHVPXAG-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 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.39, ALogP 1.06, HBA 6, HBD 3, PSA 94.14, QED 0.71
Compound (SMILES): COc1cc(F)c(-c2nnc(SCC(=O)O)[nH]2)cc1OC
InChIKey: ZXIHZWYBFNZUTA-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 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 313.31, ALogP 1.8, HBA 6, HBD 2, PSA 97.33, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(-c2nnc(SCC(=O)O)[nH]2)c(O)c1
InChIKey: GRNKXYONNAIWJW-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 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 322.39, ALogP 2.2, HBA 6, HBD 3, PSA 102.34, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])cc(-c2nnc(SCC(=O)O)[nH]2)c1O
InChIKey: VIQXJQKHKLGHFO-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 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.29, ALogP 1.27, HBA 8, HBD 3, PSA 151.47, QED 0.4
Compound (SMILES): CN(CCC#N)c1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1
InChIKey: IJRDEDVVXHQQKG-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 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.37, ALogP 2, HBA 6, HBD 2, PSA 105.9, QED 0.75
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(N3CCCCC3)cc2F)[nH]1
InChIKey: MUHGVNGWJUXQKC-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 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 2.78, HBA 5, HBD 2, PSA 82.11, QED 0.82
Compound (SMILES): COc1cc(F)c(-c2nnc(SCC(=O)O)[nH]2)c(F)c1
InChIKey: MDHMLOFKGVMEGL-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 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.27, ALogP 1.94, HBA 5, HBD 2, PSA 88.1, QED 0.82
Compound (SMILES): CN(C)Cc1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1
InChIKey: ASSHEPISTGWSBL-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 1.71, HBA 5, HBD 2, PSA 82.11, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nnc(SCC(=O)O)[nH]2)c([N+](=O)[O-])c1
InChIKey: GVWIIHVTUWPBMV-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.33, ALogP 1.62, HBA 7, HBD 2, PSA 125.25, QED 0.47
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc(OC3CCNCC3)cc2)[nH]1
InChIKey: CHNRTFSTBVDFNJ-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.4, ALogP 1.78, HBA 6, HBD 3, PSA 100.13, QED 0.69
Compound (SMILES): Cc1cc(C=O)c(O)c(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: VXPZLNZDVNROJR-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 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 293.3, ALogP 1.47, HBA 6, HBD 3, PSA 116.17, QED 0.56
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(N3CCCCC3)c2)[nH]1
InChIKey: NNSDVEJPUGRTPA-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 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 318.4, ALogP 2.64, HBA 5, HBD 2, PSA 82.11, QED 0.82
Compound (SMILES): CSc1ccccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: SDNGQFIWDJVYHT-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 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 281.36, ALogP 2.37, HBA 5, HBD 2, PSA 78.87, QED 0.82
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: YNUCZAHARNCNLD-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 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 310.29, ALogP 1.57, HBA 7, HBD 2, PSA 131.24, QED 0.47
Compound (SMILES): O=C(O)CSc1nnc(-c2cc(C(=O)O)ccc2F)[nH]1
InChIKey: YPSXSVOBNISUHY-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 = 81700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 297.27, ALogP 1.49, HBA 5, HBD 3, PSA 116.17, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: GONDIQYKGULHAU-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 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 344.19, ALogP 2.42, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): CN(C)c1ccc(-c2nnc(SCC(=O)O)[nH]2)cc1
InChIKey: FBUOCPHCDHKFKF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.34, ALogP 1.71, HBA 5, HBD 2, PSA 82.11, QED 0.81
Compound (SMILES): COc1cccc(OC)c1-c1nnc(SCC(=O)O)[nH]1
InChIKey: WDQZRNLZINZWGO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.33, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)c(Cl)c1OC
InChIKey: AWXCJPRWMBKNTO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.77, ALogP 2.32, HBA 6, HBD 2, PSA 97.33, QED 0.78
Compound (SMILES): O=C(O)CSc1nnc(-c2cc(C(=O)O)ccc2O)[nH]1
InChIKey: GIJQZAAPNDFEDW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.28, ALogP 1.05, HBA 6, HBD 4, PSA 136.4, QED 0.6
Compound (SMILES): CN(C)CCCOc1ccccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: PPWSHSZOQFPXRJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.42, ALogP 1.98, HBA 6, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): O=C(O)COc1ccccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: MPJSPMYZCGZFPS-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 1.11, HBA 6, HBD 3, PSA 125.4, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3nnc(SCC(=O)O)[nH]3)c(F)c2)CC1
InChIKey: HCJHBCJJUSGGSE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 1.54, HBA 6, HBD 2, PSA 85.35, QED 0.79
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)O)[nH]2)c1OC
InChIKey: NXKPGFXNRZSMRL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.33, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)c(OC)c1OC
InChIKey: LZAKLZXZFNLIMM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.35, ALogP 1.67, HBA 7, HBD 2, PSA 106.56, QED 0.74
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)O)[nH]2)c1OCc1ccccc1
InChIKey: IDCUDRHZKBHLLK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 3.24, HBA 6, HBD 2, PSA 97.33, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2nnc(SCC(=O)O)[nH]2)cc1OC
InChIKey: NTBBBWFSFLMYGM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.35, ALogP 1.67, HBA 7, HBD 2, PSA 106.56, QED 0.74
Compound (SMILES): COc1cc(O)cc(OC)c1-c1nnc(SCC(=O)O)[nH]1
InChIKey: YJAWOFDAESDTOR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.32, ALogP 1.37, HBA 7, HBD 3, PSA 117.56, QED 0.68
Compound (SMILES): COc1ccc(OC)c(-c2nnc(SCC(=O)O)[nH]2)c1
InChIKey: ZHMNHIVDCMDOHU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.33, QED 0.78
Compound (SMILES): COc1cccc(O)c1-c1nnc(SCC(=O)O)[nH]1
InChIKey: OAVMAQUARFXXLD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.29, ALogP 1.36, HBA 6, HBD 3, PSA 108.33, QED 0.71
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: GLLVUYABAPKZJJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.29, ALogP 1.57, HBA 7, HBD 2, PSA 131.24, QED 0.47
Compound (SMILES): COC(=O)CSc1nnc(-c2cccc(C)c2)[nH]1
InChIKey: OQAWSIDXXUWBNQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 2.05, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)O)[nH]2)c([N+](=O)[O-])cc1OC
InChIKey: YCAVZUJTXHZFJY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 1.57, HBA 8, HBD 2, PSA 140.47, QED 0.44
Compound (SMILES): COc1c(F)cccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: GZGVPEUCAYBYPH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.28, ALogP 1.8, HBA 5, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc([N+](=O)[O-])c2O)[nH]1
InChIKey: KEZMKQFAHYUBSS-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 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 296.26, ALogP 1.26, HBA 7, HBD 3, PSA 142.24, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1
InChIKey: JWUSFZKTVHCNLX-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 444.92, ALogP 4.98, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: JWIOHBJBAYIYGD-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 348.41, ALogP 2.75, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCNCC3)nc2c1
InChIKey: OYRQAUBBVFRQJI-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 334.38, ALogP 2.4, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccccc4)CC3)nc2c1
InChIKey: KTIROGJCOITTNP-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 410.48, ALogP 4.32, HBA 5, HBD 1, PSA 69.56, QED 0.54
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIKey: KYMQKAODIPAHDO-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 477.49, ALogP 6.4, HBA 4, HBD 1, PSA 66.32, QED 0.37
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: ZZDAZWSQMIAHCM-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 444.92, ALogP 4.98, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIKey: CLSXIBQTHKVJFG-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 440.5, ALogP 4.33, HBA 6, HBD 1, PSA 78.79, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4cccc(Cl)c4)CC3)nc2c1
InChIKey: SWHUGSSYBZZLMR-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 443.93, ALogP 6.03, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCCC3)nc2c1
InChIKey: QNWSYLAQEPRNTF-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 333.39, ALogP 3.99, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccccc4)CC3)nc2c1
InChIKey: VBOARJZBQGMIEJ-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 409.49, ALogP 5.38, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): COc1cc(OCc2cnnn2-c2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HMDXNKYJONMJPU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 474.5, ALogP 4.38, HBA 11, HBD 0, PSA 101.73, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WGKGQUMXVRJABH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.56, ALogP 6.94, HBA 10, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(-c3cccc(C)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KWWYMKSKIUBZRK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.59, ALogP 6.23, HBA 10, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2nc(-c3ccccc3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BJTAAMSDIFAXOX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.59, ALogP 6.23, HBA 10, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WXMKAKDMDYGUJL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.59, ALogP 5.15, HBA 11, HBD 0, PSA 93.14, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SSEKDKRYSPCTMU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 508.56, ALogP 6.06, HBA 10, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3Cl)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YITHPSLTFWNLFY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 525.01, ALogP 6.58, HBA 10, HBD 0, PSA 83.91, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(-c3cccc(C(F)(F)F)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BCADWXHPHVPWJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 558.56, ALogP 6.94, HBA 10, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: AABZTMRZWJMBNH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.59, ALogP 5.93, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3OC)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PVDOBPBTFHFOQO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.59, ALogP 5.93, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3CCCCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HIHZLNMHWMEZKL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.61, ALogP 6.3, HBA 10, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(N3CCCCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YKRBHOISTRJBRB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497.6, ALogP 5.25, HBA 11, HBD 0, PSA 87.15, QED 0.3