lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2ncn(C3CCSCC3)c2n1
InChIKey: IGPQODKKUPSIDR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 235.31, ALogP 2.21, HBA 5, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Oc1ccc2ncn(C3CC4CCC3C4)c2n1
InChIKey: HLMDZXBAWBKDOY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 229.28, ALogP 2.5, HBA 4, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Oc1ccc2ncn(-c3cccc4c3CCC4)c2n1
InChIKey: KBMPDUWXSDPYCG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.29, ALogP 2.61, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1cccc2c1CCC2
InChIKey: KEQMCILBGDDOQD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.3, ALogP 2.2, HBA 5, HBD 2, PSA 76.96, QED 0.71
Compound (SMILES): Oc1ccc2ncn(-c3cccc(Br)c3C(F)(F)F)c2n1
InChIKey: HPTLZIAYMBFMKZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.12, ALogP 3.91, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3F)c2n1
InChIKey: OCCVQHNHKKIXPF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 263.66, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2nc(Br)n(-c3ccccc3F)c2n1
InChIKey: KTKBMJHROVRPAM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.11, ALogP 3.03, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(n2cnc3ccc(O)nc32)CC1
InChIKey: HIXKLWLCTGLDJY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 332.4, ALogP 3.1, HBA 6, HBD 1, PSA 80.48, QED 0.87
Compound (SMILES): Oc1ccc2nc(Br)n(-c3ccccc3Cl)c2n1
InChIKey: ALUIFBAJMZOTNU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.57, ALogP 3.54, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3C3CC3)c2n1
InChIKey: SLDCBKPCNVXKDH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.29, ALogP 3, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3OC(F)(F)F)c2n1
InChIKey: LNHSUWWQJSPCIV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 295.22, ALogP 3.02, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1OC(F)(F)F
InChIKey: ZSFFEQSNTRLDMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.25, ALogP 3.33, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1OC(F)(F)F
InChIKey: QAKSSVHNJGIYDY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.24, ALogP 2.61, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): CSc1ccccc1-n1c(C)nc2ccc(O)nc21
InChIKey: FPZMUGVNLHYVAG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 271.35, ALogP 3.16, HBA 5, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1ccc2ncn(-c3cccc(F)c3C(F)(F)F)c2n1
InChIKey: XAJMUAZQAANMCO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.21, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1Cl
InChIKey: AZNGUXOEPNAQPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 259.7, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1Cl
InChIKey: NEIXUPDLVKEPHF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 260.68, ALogP 2.36, HBA 5, HBD 2, PSA 76.96, QED 0.7
Compound (SMILES): Oc1ccc2ncn(C34CC5CC(CC(C5)C3)C4)c2n1
InChIKey: MZKHGNTZVUCVHQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.35, ALogP 3.06, HBA 4, HBD 1, PSA 50.94, QED 0.87
Compound (SMILES): Cc1nc2ccc(O)nc2n1C12CC3CC(CC(C3)C1)C2
InChIKey: OKXXHYZRCMHOCZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 283.38, ALogP 3.37, HBA 4, HBD 1, PSA 50.94, QED 0.87
Compound (SMILES): Nc1nc2ccc(O)nc2n1C12CC3CC(CC(C3)C1)C2
InChIKey: ZKBSQAGVBGVFID-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 284.36, ALogP 2.64, HBA 5, HBD 2, PSA 76.96, QED 0.84
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1F
InChIKey: JHORRQMOGNICTA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 243.24, ALogP 2.57, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Oc1ccc2ncn(C3CCCCCC3(F)F)c2n1
InChIKey: MLQNPYLSTHCUPE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): CC1CCCCC1n1cnc2ccc(O)nc21
InChIKey: MEHLUSUYFBXKDG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 231.3, ALogP 2.89, HBA 4, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Oc1ccc2nc(C3CC3)n(-c3ccccc3Cl)c2n1
InChIKey: AXGGHPMVSGFWGC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 285.73, ALogP 3.66, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Oc1ccc2ncn(-c3ccccc3SC(F)(F)F)c2n1
InChIKey: AZQTZWXVWOGTLO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.29, ALogP 3.74, HBA 5, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1SC(F)(F)F
InChIKey: KFELIYWRFXZXNX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.32, ALogP 4.05, HBA 5, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccccc1SC(F)(F)F
InChIKey: SIABBSOBOXBZBJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.3, ALogP 3.32, HBA 6, HBD 2, PSA 76.96, QED 0.71
Compound (SMILES): Oc1ccc2nc(C3CC3)n(-c3ccccc3OC(F)(F)F)c2n1
InChIKey: DXTFYENQTZMESI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.29, ALogP 3.9, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3OC(F)(F)F)c2n1
InChIKey: GFARNKWUMAMUQA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.67, ALogP 3.68, HBA 5, HBD 1, PSA 60.17, QED 0.78
Compound (SMILES): Cc1nc2ccc(O)nc2n1C1CCCCC1
InChIKey: WJKZYWAHBPIEOJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 231.3, ALogP 2.95, HBA 4, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Oc1ccc2nc(Cl)n(C3CCCCC3)c2n1
InChIKey: FTMNFQMNRIXFIQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.72, ALogP 3.3, HBA 4, HBD 1, PSA 50.94, QED 0.85
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccccc1Br
InChIKey: FHZHVPFHDLTNGQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3Br)c2n1
InChIKey: VCRCVCRXLMOFKN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.57, ALogP 3.54, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Oc1ccc2nc(Br)n(-c3ccccc3Br)c2n1
InChIKey: IQNMOSSBTXYEAE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.02, ALogP 3.65, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3C(F)(F)F)c2n1
InChIKey: WCZAIPUNQWQDFD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.67, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccc(F)cc1
InChIKey: NJZWUOQHXNFEFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.38, ALogP 3.58, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): CC(=O)Nc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: NSXNSBWKIFWQGR-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 389.37, ALogP 2.44, HBA 7, HBD 2, PSA 110.61, QED 0.56
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1ccccn1
InChIKey: CZBUAMZJNDFIFH-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 incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 337.77, ALogP 2.99, HBA 5, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: AUAPCTBQYUUXPJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 2.06, HBA 7, HBD 2, PSA 107.53, QED 0.57
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccn1
InChIKey: MCZKYDIAOBITSN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 2.1, HBA 7, HBD 2, PSA 107.53, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc3occc3c2)[nH]c2c(-c3cccnc3)c(O)nn12
InChIKey: YMBMGMXPBPAXPX-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 344.33, ALogP 3.2, HBA 6, HBD 2, PSA 96.42, QED 0.51
Compound (SMILES): CCCNC(=O)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: ZNZJHECZIGTPLL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 1.6, HBA 6, HBD 2, PSA 97.72, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)c1cnn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: QHOXYKXMQXGYKQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 378.82, ALogP 3.27, HBA 4, HBD 2, PSA 79.26, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: ZZMZTLVBNWASSM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 2.73, HBA 6, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccc1
InChIKey: WQVBIOHQVUYFGX-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 360.37, ALogP 2.71, HBA 6, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1ccccc1
InChIKey: ZSIHZWKVWFERML-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 incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.78, ALogP 3.59, HBA 4, HBD 2, PSA 76.18, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: IXNZNUBUCJTPHK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 322.3, ALogP 2.6, HBA 5, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): COc1ccccc1-c1cc(=O)n2ncc(-c3ccccn3)c2[nH]1
InChIKey: CMDCQYNXLKWQCQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(Cc3ccccc3)cnn12
InChIKey: ZCQYBSHBDVGMNE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 3.01, HBA 5, HBD 1, PSA 68.62, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc3occc3c2)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: VFJMFBBXUOFTNA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 3.2, HBA 6, HBD 2, PSA 96.42, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3c(c2)CCO3)[nH]c2c(-c3cccnc3)c(O)nn12
InChIKey: UJWQWTPQYXVFQK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.39, HBA 6, HBD 2, PSA 92.51, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc3c(c2)CCO3)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: YDVCYPHNNCOHRV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.39, HBA 6, HBD 2, PSA 92.51, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3cccnc3)c(O)nn12
InChIKey: XZFYDKRBICEIAM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 338.75, ALogP 3.11, HBA 5, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc3occc3c2)[nH]c2c(-c3ccccc3)c(O)nn12
InChIKey: DDAILAUZNHIWBO-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 343.34, ALogP 3.81, HBA 5, HBD 2, PSA 83.53, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: KLKNGEAFYUMNLY-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 357.2, ALogP 4.06, HBA 4, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: GFZNCNJNYHVLDK-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 306.3, ALogP 2.89, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: YTHAXKCEADVYDZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 338.75, ALogP 3.11, HBA 5, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(O)c(-c4ccccn4)c3[nH]2)c(OC)c1
InChIKey: ASJBRJRRKDXEKS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 2.47, HBA 7, HBD 2, PSA 101.74, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCc1c-2[nH]c2c(-c3ccccn3)cnn2c1=O
InChIKey: FJQHDIIAICATEV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 2.86, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(N4CCCC4)nc3)cnn12
InChIKey: NTPNCHOGDAGMKG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.12, HBA 7, HBD 1, PSA 84.75, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12
InChIKey: NYEXVFMWLPYIMU-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 413.36, ALogP 4.15, HBA 5, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): O=c1c2c([nH]c3c(-c4ccccn4)cnn13)-c1ccccc1CC2
InChIKey: APGFMWRFSPBVGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 2.85, HBA 4, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): NC(=O)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: JUGXVAPLMNESKU-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 312.29, ALogP 0.56, HBA 6, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): N#Cc1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: MMZLNFRWZOJNCM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 294.27, ALogP 1.33, HBA 6, HBD 1, PSA 92.41, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1OC
InChIKey: SQQXTBRFHFZWPW-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 incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.77, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)c(OC)c1
InChIKey: JYJJWYNOVYCTOA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.77, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: CQGWNBVWQJUFRL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 322.75, ALogP 3.41, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: GKGKHBORZDUCBI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 2.39, HBA 6, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2cnn3c(=O)cc(-c4ccc5c(c4)OCCO5)[nH]c23)CC1
InChIKey: FLRQHMYARZNZFS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 0.85, HBA 7, HBD 1, PSA 92.17, QED 0.69
Compound (SMILES): O=C(c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12)N1CCOCC1
InChIKey: JHPPWJDJAUUGBH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 0.93, HBA 7, HBD 1, PSA 98.16, QED 0.71
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccc3)c(O)nn12
InChIKey: UFZXMXFFQFAAAU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 2.83, HBA 6, HBD 2, PSA 88.85, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: COYGQFRXYREIGV-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 362.35, ALogP 2.23, HBA 7, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3cccnc3)c(O)nn12
InChIKey: KERSGMIQDQZYKN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 2.19, HBA 7, HBD 2, PSA 101.74, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc3c(c2)CCO3)[nH]c2c(-c3cccnc3)cnn12
InChIKey: PXAQFEIEFFIWBB-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 330.35, ALogP 2.69, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3c(c2)CCO3)[nH]c2c(-c3ccccc3)cnn12
InChIKey: NOHIVXJFIJIUTP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.29, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3occc3c2)[nH]c2c(-c3ccccc3)cnn12
InChIKey: YDPGURPNDMTBTB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 4.1, HBA 4, HBD 1, PSA 63.3, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc3c(c2)CCO3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: QVTFDOKZDVAQDA-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 incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 2.69, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3cc[nH]c3c2)[nH]c2c(-c3ccccc3)cnn12
InChIKey: RCRPXCVSMYVCCP-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 326.36, ALogP 3.84, HBA 3, HBD 2, PSA 65.95, QED 0.52
Compound (SMILES): O=c1cc(-c2cc3ccccc3o2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: CQRQALDJXMRVFF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 3.5, HBA 5, HBD 1, PSA 76.19, QED 0.54
Compound (SMILES): COc1cccc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCCO5)[nH]c23)c1
InChIKey: KSSGAOIAZWULEV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.14, HBA 6, HBD 1, PSA 77.85, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccn2)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: QPTZSYUGQCOTRF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 306.3, ALogP 2.89, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccc(F)cc1
InChIKey: ZRTFMHWWLAKGML-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 320.33, ALogP 3.2, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: UPUNWPBZINUCJQ-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 incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.97, HBA 5, HBD 1, PSA 68.62, QED 0.57
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1Cc1cccc(Cl)c1
InChIKey: SFWLPHIZYMFDJK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.97, HBA 5, HBD 1, PSA 68.62, QED 0.57
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4ncccc4c3)[nH]c2c1Cc1ccccc1
InChIKey: SHLSKIJTWHVCGP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.14, HBA 4, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncc(-c4cccnc4)c3[nH]2)cc1
InChIKey: DAQRAZDIUNMSOH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCCc1c(C)nn2c(=O)cc(-c3ccc(OC)cc3)[nH]c12
InChIKey: BYSWJWQTNFTSNG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.96, HBA 4, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4cc[nH]c4c3)[nH]c2c1Cc1ccccc1
InChIKey: OHGJSDFXJZYXJM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 4.07, HBA 3, HBD 2, PSA 65.95, QED 0.51
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1cccnc1
InChIKey: VEBUKNYMVIOHDY-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 360.37, ALogP 2.83, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccn1
InChIKey: GSOPBMYPRHNYLY-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.83, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: VZTUFVJCFFAAOI-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 346.35, ALogP 2.79, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: UBOPAHWENVHZHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.48, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccnc3)cnn12
InChIKey: CPAJWIXALPOGFD-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.52, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: QNKVWBFWDRUAEP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.52, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccc1
InChIKey: JDDTVQNFLWMOGF-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 345.36, ALogP 3.39, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccc3)cnn12
InChIKey: HAPLKASOWVZPJW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 3.13, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nc(C)c(-c4ccccc4)c3[nH]2)cc1
InChIKey: XQPRYBKWZYXDRE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.97, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCOC(=O)Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: OISGGHMAUKHGMH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 3.46, HBA 5, HBD 1, PSA 76.46, QED 0.54