lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2oc(-c3cn4nc(C5CC5)sc4n3)cc2c1
InChIKey: UMBFSHNHFNUWGS-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 inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 281.34, ALogP 4.08, HBA 5, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CNc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: DSLQDUONJPGHKF-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 inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.32, ALogP 3.25, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1ccc2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OGTVJUJVGNUXDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1cc(OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PLCWVGJJGZTGER-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3(F)F)n2)cc1OC(F)F
InChIKey: QUSVORHNBLUKAM-QRHSGQBVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.36, ALogP 2.82, HBA 7, HBD 1, PSA 86.39, QED 0.76
Compound (SMILES): O=C(CNc1cccc(C(=O)Nc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: XHFJYOGNWBJZAX-ZVHZXABRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 373.42, ALogP 2.9, HBA 5, HBD 3, PSA 95.48, QED 0.44
Compound (SMILES): O=C(CNc1cccc(C(=O)Nc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: VRKITNLDCQGIJI-NSKAYECMSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.31, ALogP 4.2, HBA 5, HBD 3, PSA 95.48, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C)C(C)(F)C(=O)N2C[C@H]1CC[C@H](NC(=O)c2cc(Cl)cnc2C)CC1
InChIKey: PHUJLCDWLLJDKH-UPNAAVACSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Antagonist activity against human CRFR2-alpha/rat CRFR2-beta expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 4529 nM (pChEMBL 5.340000152587891)
Descriptors: MW 457.98, ALogP 5.18, HBA 3, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): COc1ccc2oc(-c3cn4nc(OC)sc4n3)cc2c1
InChIKey: QRBADYWEXPRXPM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1nn2cc(-c3cc4c(OC)ccc(OC)c4o3)nc2s1
InChIKey: NQUGUJFIXXERQU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4ccc(OCc5ccccc5)cc4o3)nc2s1
InChIKey: MDVAJAPMJCGGDY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.43, ALogP 4.79, HBA 7, HBD 0, PSA 61.79, QED 0.44
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CCC3C4)n2)cc1OC(F)F
InChIKey: LTKPJUFJYQVZAM-MOQPVCNJSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.46, ALogP 2.69, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3CC4F)n2)cc1OC(F)F
InChIKey: ODFPHZVSPFASLT-SNCKBNSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.45, ALogP 2.64, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIKey: GMPUAEBALQTUPO-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.5, ALogP 4.83, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(Cl)cc12
InChIKey: NFLZAWLLXDSRBZ-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16877
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): COc1cc(OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KRDDTIMFUUMXBL-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 inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 407.45, ALogP 4.8, HBA 8, HBD 0, PSA 71.02, QED 0.4
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LFOIDLOIBZFWDO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of SFFLRR-induced platelet aggregation preincubated for 5 mins followed by SFFLRR addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.58, ALogP 6.38, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5ccccc5)cccc4o3)nc2s1
InChIKey: YZWRXHGGIGYODL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.43, ALogP 4.79, HBA 7, HBD 0, PSA 61.79, QED 0.44
Compound (SMILES): CC1CC1c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: YGHABFAGOLUFRV-FHQIDYJMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 389.41, ALogP 2.82, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(C3CCC(N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: MNZFBHKDZZPJSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 496.51, ALogP 3.54, HBA 8, HBD 1, PSA 89.63, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCC(F)C3)n2)cc1OC(F)F
InChIKey: CGZJVHCQYITCJO-FFKWVLBGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 421.42, ALogP 3.31, HBA 7, HBD 1, PSA 86.39, QED 0.79
Compound (SMILES): COC1CC2CC1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CCC(F)(F)C2)n1
InChIKey: QGVYNAAABRRDDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.46, ALogP 3.18, HBA 8, HBD 1, PSA 89.63, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C(F)(F)C4)n2)cc1OC(F)F
InChIKey: OUXATAYBIQCACN-YWGVVOLTSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.44, ALogP 2.93, HBA 8, HBD 1, PSA 89.63, QED 0.67
Compound (SMILES): CCc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5CC)c4)[nH]c23)o1
InChIKey: UDWFEKMMZPXAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.28, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ncco1
InChIKey: REHAYNNVXFSJMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)o1
InChIKey: JCVKFWNRNHOVCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1
InChIKey: KWYVTHFOLGCRRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)o1
InChIKey: XKNAXMSBMFLLEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 333.31, ALogP 1.92, HBA 7, HBD 2, PSA 117.76, QED 0.51
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc(C)co5)c4[nH]3)ccc21
InChIKey: XUIPDJYSURCCFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)n1
InChIKey: KPFDWANTTFWXAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 2.18, HBA 7, HBD 2, PSA 117.76, QED 0.52
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1
InChIKey: QRNUOQSWDWYIQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 2.64, HBA 7, HBD 1, PSA 94.65, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(C)o4)c3[nH]2)ccc1Cl
InChIKey: HDOSUZWXWDSAMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): COc1cc(-c2cc(=O)n3ncc(-c4nc(C)co4)c3[nH]2)ccc1Cl
InChIKey: NXZNYSLONOJIDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): COc1cc(-c2cc(=O)n3ncc(-c4ncco4)c3[nH]2)ccc1Cl
InChIKey: TVTZCNYEHGIYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.74, ALogP 3.01, HBA 6, HBD 1, PSA 85.42, QED 0.62
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: RJJGECSAGZVACF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.71, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4nc(C)co4)c3[nH]2)ccc1Cl
InChIKey: IZXBKTWWMUBHGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ncco3)cnn12
InChIKey: JLETXTPNGHRBQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 2.22, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]ncc5c4)[nH]c23)o1
InChIKey: DFWJBBGTQOEFDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.53, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccn(C)n4)c3[nH]2)ccc1Cl
InChIKey: QLPCGJIYMICBGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncc(-c6ccccc6)o5)c4[nH]3)ccc21
InChIKey: CCCHODQQLJBPLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): COc1cc(-c2cc(=O)n3ncc(-c4cc(C)n[nH]4)c3[nH]2)ccc1Cl
InChIKey: PGSOGIYVJJDJPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): COc1cc(OCc2cnnn2-c2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HMDXNKYJONMJPU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Platelet Aggregation (PRP) Assay : The ability of the compounds of the current invention to inhibit platelet aggregation induced by gamma-thrombin was tested in a 96-well microplate aggregation assay format. Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM. Data was collected with SOFTMAX 4.71 software. The plate also included an untreated control sample which served as ODmax, while buffer containing no platelets was the ODmin. Platelet aggregation was determined by subtracting the ODmax from the ODmin for the 100% aggregation value. In experimental samples, the observed transmission was subtracted from the minimum value and then compared to the 100% aggregation value to determine the percentage aggregation. IC50 values are determined using Excel Fit software. The aggregation assays were also employed to test the selectivity of the compound against other platelet receptors by using SFFLRR for PAR1, collagen (Chrono-Log, Havertown, Pa.) for collagen receptors, ADP for P2Y1 and P2Y12 and U46619 (Cayman Chemical, Ann Arbor, Mich.) for thromboxane receptors.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.5, ALogP 4.38, HBA 11, HBD 0, PSA 101.73, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: AABZTMRZWJMBNH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Platelet Aggregation (PRP) Assay : The ability of the compounds of the current invention to inhibit platelet aggregation induced by gamma-thrombin was tested in a 96-well microplate aggregation assay format. Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM. Data was collected with SOFTMAX 4.71 software. The plate also included an untreated control sample which served as ODmax, while buffer containing no platelets was the ODmin. Platelet aggregation was determined by subtracting the ODmax from the ODmin for the 100% aggregation value. In experimental samples, the observed transmission was subtracted from the minimum value and then compared to the 100% aggregation value to determine the percentage aggregation. IC50 values are determined using Excel Fit software. The aggregation assays were also employed to test the selectivity of the compound against other platelet receptors by using SFFLRR for PAR1, collagen (Chrono-Log, Havertown, Pa.) for collagen receptors, ADP for P2Y1 and P2Y12 and U46619 (Cayman Chemical, Ann Arbor, Mich.) for thromboxane receptors.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 520.59, ALogP 5.93, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
InChIKey: UWACCCXIIBRQDS-QGZVFWFLSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of DIM-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.47, ALogP 2.1, HBA 10, HBD 0, PSA 110.73, QED 0.53
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCOCC3)ccc1-2
InChIKey: FDBUJVHYUALRBC-FQEVSTJZSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of embelin-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.51, ALogP 2.2, HBA 8, HBD 0, PSA 81.04, QED 0.65
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate and in presence of co-factor by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2
InChIKey: YHSONAVIPVCZDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of embelin-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.5, ALogP 2.72, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate and in presence of co-factor preincubated for 20 mins followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: UHBUWVOGMJVWLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 1.93, HBA 8, HBD 1, PSA 106.9, QED 0.52
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: OQQXWEMKBUBLPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.23, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1F
InChIKey: BQWVTKPCISMTTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.24, HBA 6, HBD 1, PSA 77.21, QED 0.62
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: RIKOMENGFKMLDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 1.98, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5n[nH]cc5C)c4[nH]3)ccc21
InChIKey: SXJMRAFZUXRZER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5c(C)cnn5C)c4[nH]3)ccc21
InChIKey: ZZVVJRGVMFMZSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.77, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc(C)no5)c4[nH]3)ccc21
InChIKey: QZCLMNXJPLBVNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5oncc5C)c4[nH]3)ccc21
InChIKey: AUDDJOJWATYOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(CC#N)c3[nH]2)ccc1Cl
InChIKey: WXPFKCSFJZMCIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 2.42, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5onc(C)c5c4)[nH]c23)o1
InChIKey: BQRBABSSHLXRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.1, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4C)c3)[nH]c12
InChIKey: TYCYUVMLSRTZRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical 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): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)[nH]c12
InChIKey: WHSLVXYLEHCHKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 437.81, ALogP 4.17, HBA 6, HBD 1, PSA 77.21, QED 0.51
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIKey: FCIVVNYKUAMPGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 3.88, HBA 5, HBD 1, PSA 67.98, QED 0.59
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OCC(F)(F)F)c4)[nH]c23)n1
InChIKey: BJNCJAPGKGCFPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 423.78, ALogP 3.68, HBA 6, HBD 1, PSA 77.21, QED 0.54
Compound (SMILES): Cn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIKey: RDRXNLIVEYXAJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 3.4, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(Cl)c4)[nH]c23)n1
InChIKey: BCZCGUJXXNNYGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.18, ALogP 3.35, HBA 6, HBD 1, PSA 89.08, QED 0.59
Compound (SMILES): COc1cc(OCc2csc(-c3ccncc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OLKUSWOEHSSOHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F
InChIKey: SRBBOMBEHYDUNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.86, ALogP 2.63, HBA 6, HBD 3, PSA 130.15, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: OQUFFWRSVMOREL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 412.42, ALogP 2.72, HBA 5, HBD 3, PSA 117.26, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Nc3ncc(C)s3)nc2)c1F
InChIKey: DVSAKSWEWPBWQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.98, ALogP 4.79, HBA 7, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: RBZANJBJFUKPPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 421.88, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F
InChIKey: FIRWVYAOEXPPDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 3.85, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3cccs3)nc2)c1F
InChIKey: NZRAONTUJYLWKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.99, ALogP 4.95, HBA 6, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F
InChIKey: ONPHNVBFVXFPQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 476.96, ALogP 4.89, HBA 5, HBD 3, PSA 100.19, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: BILYRRPAXVLYRM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.87, ALogP 3.24, HBA 5, HBD 3, PSA 117.26, QED 0.63
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: SKZTUPIPRLPDKY-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.21, ALogP 2.96, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: ZXYUSNLUAQYJFK-NSKAYECMSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 429.31, ALogP 4.53, HBA 5, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: NDSSSMYGJDDEPB-GEVRCRHISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.24, ALogP 2.31, HBA 5, HBD 3, PSA 95.48, QED 0.53
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: PDXVRCZNPFLZJP-KIBLKLHPSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.28, ALogP 4.74, HBA 5, HBD 2, PSA 75.61, QED 0.43
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccncc1
InChIKey: CWUZHXXAZSEESR-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: FENQBUSSSWWVGH-DJKKODMXSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 0.74, HBA 5, HBD 3, PSA 109.47, QED 0.54