lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(NC3CCCCN3c3cccnc3)ncc12
InChIKey: DQSONUYTLIBYOC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.41, ALogP 4.8, HBA 7, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ncccn4)CC3)nc2c1
InChIKey: LKDLIWZRZLKJNX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 548.63, ALogP 5.06, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC5CCOCC5)CC4)n3)ccc2nn1C
InChIKey: LHIUZPIDLZYPRL-MXVIHJGJSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK9/cyclin T1 expressed in baculovirus infected Sf21 insect cells using CDK9ptide as substrate after 60 mins in presence of 33P-ATP by microbeta scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.62, ALogP 4.65, HBA 7, HBD 2, PSA 76.89, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)cc1OC
InChIKey: KAYCYCXZPUBOGW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.6, ALogP 5.06, HBA 9, HBD 1, PSA 110.08, QED 0.32
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIKey: YQQRRFCSHPVUGH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 498.56, ALogP 5.1, HBA 8, HBD 2, PSA 111.85, QED 0.36
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(C3CC3)c(=O)c12
InChIKey: RNMQTIXMUZUZOE-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.33, HBA 6, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(Cl)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: CAHNEOMDIHMTRQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.89, ALogP 3.43, HBA 8, HBD 1, PSA 104.51, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)c(CO)cc1O
InChIKey: INHALJGLLQNZLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.41, ALogP 3.98, HBA 5, HBD 4, PSA 107.05, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(Br)c4)ccc3o2)cc1)c1cccc(Br)c1
InChIKey: XGTSPHSPZZFHEX-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 663.37, ALogP 6.62, HBA 6, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3cc(N)nc(N)n3)n(-c3ccccc3)c(=O)c12
InChIKey: YUSGUEIYZQKLLY-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.43, HBA 7, HBD 3, PSA 111.85, QED 0.5
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIKey: LCEDQBSKNUXZND-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 534.6, ALogP 5.7, HBA 8, HBD 2, PSA 111.85, QED 0.29
Compound (SMILES): COc1ccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)cc1OC
InChIKey: KAYCYCXZPUBOGW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.6, ALogP 5.06, HBA 9, HBD 1, PSA 110.08, QED 0.32
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(C3CC3)c(=O)c12
InChIKey: RNMQTIXMUZUZOE-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.33, HBA 6, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3cc(N)nc(N)n3)n(-c3ccccc3)c(=O)c12
InChIKey: YUSGUEIYZQKLLY-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.43, HBA 7, HBD 3, PSA 111.85, QED 0.5
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OCC3CCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: ZRMWERAAUQKVKS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.55, ALogP 2.89, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OCC3CCCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: FBMUELALNXNVBP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.57, ALogP 3.28, HBA 7, HBD 2, PSA 98.14, QED 0.35
Compound (SMILES): CC(c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OCCCN(C)C)c3c2)c1=O
InChIKey: BWRVOGBJZDIKDC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.6, ALogP 4.4, HBA 6, HBD 1, PSA 76.46, QED 0.25
Compound (SMILES): CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn(C(CO)c4ccc(F)c(F)c4)c3=O)cc12
InChIKey: PLZQNHFCNQFJIL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.6, ALogP 3.37, HBA 7, HBD 2, PSA 96.69, QED 0.23
Compound (SMILES): CC(c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCN(C)C4)c3c2)c1=O
InChIKey: XMYRGZQMTCJEJK-LWMIZPGFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 574.6, ALogP 4.54, HBA 6, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc12
InChIKey: RILJDMOFMFVMBR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.57, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.19
Compound (SMILES): CN(C)CCCCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: MJGISMZUWWPYND-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.59, ALogP 3.62, HBA 7, HBD 1, PSA 89.35, QED 0.24
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OCC3CCOC3)c2c1)c1cccn(C(CO)c2ccc(F)c(F)c2)c1=O
InChIKey: LNGINPZNKTYPAA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.57, ALogP 3.45, HBA 7, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3ccnn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: YUCLRDBBNZRIBI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 531.56, ALogP 3.23, HBA 7, HBD 1, PSA 89.35, QED 0.26
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OCC3CCOCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: NKGAEYIXRYXSFM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.56, ALogP 3.7, HBA 7, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): CC(N)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: YNGDHAONLNTCDJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 516.55, ALogP 3.62, HBA 6, HBD 2, PSA 99.24, QED 0.35
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OCC3CCCOC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: OAYQLQRDKVECHM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 543.57, ALogP 4.31, HBA 6, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): CN1CC[C@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc23)C1
InChIKey: HDJRUXNOZPZNHS-NRFANRHFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.58, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): CC(c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CCN(C)C4)c3c2)c1=O
InChIKey: BKPAUUSCLLOPKJ-YANBTOMASA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.61, ALogP 4.4, HBA 6, HBD 1, PSA 76.46, QED 0.34
Compound (SMILES): CC(c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CCN(C)C4)c3c2)c1=O
InChIKey: XMYRGZQMTCJEJK-IAXKEJLGSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.6, ALogP 4.54, HBA 6, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): CN1CC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc23)C1
InChIKey: HDJRUXNOZPZNHS-OAQYLSRUSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.58, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): CCN(CC)CCCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: DNRJVBUQQFMQFF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.62, ALogP 4.01, HBA 7, HBD 1, PSA 89.35, QED 0.22
Compound (SMILES): CC(C)(C)COc1ccnc2ccc(C#CCNC(=O)c3cccn(C(CO)c4ccc(F)c(F)c4)c3=O)cc12
InChIKey: VGSPBLFUTZEOIN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.59, ALogP 4.46, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(C(CO)c4ccc(F)c(F)c4)c3=O)cc12
InChIKey: GSRVOQXXIRAFAB-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.51, ALogP 3.44, HBA 6, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OCC3CCOCC3)c2c1)c1cccn(C(CO)c2ccc(F)c(F)c2)c1=O
InChIKey: RUEHXSQIKIKGAT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.6, ALogP 3.84, HBA 7, HBD 2, PSA 102.68, QED 0.31
Compound (SMILES): CN1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc23)C1
InChIKey: UHBVFLGVFHNDLJ-JOCHJYFZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.6, ALogP 4.36, HBA 6, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): CC(c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCCN(C)C4)c3c2)c1=O
InChIKey: LZQGPJSRRFECEU-JFGZAKSSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.63, ALogP 4.93, HBA 6, HBD 1, PSA 76.46, QED 0.25
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCN(CCN4CCOCC4)C3)c2c1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIKey: VQWVZOPSZPOCSV-HHHXNRCGSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 673.74, ALogP 4.07, HBA 8, HBD 1, PSA 88.93, QED 0.2
Compound (SMILES): C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCCN(CCN5CCOCC5)C4)c3c2)c1=O
InChIKey: KYRKFMANXRJXKR-XTEPFMGCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 687.76, ALogP 4.63, HBA 8, HBD 1, PSA 88.93, QED 0.19
Compound (SMILES): CN1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(C(CO)c5cc(F)c(F)c(F)c5)c4=O)cc23)C1
InChIKey: MYBXLQXHKCSWGR-DMDVIOLWSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.63, ALogP 3.9, HBA 7, HBD 2, PSA 96.69, QED 0.23
Compound (SMILES): CC(C)N1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1
InChIKey: DMTYFFPISBLEIG-AREMUKBSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.67, ALogP 5, HBA 6, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCNC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: SVQADSMQOQMXGM-HSZRJFAPSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.59, ALogP 3.88, HBA 6, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): CN(C)CC(CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1)C(O)c1ccccc1
InChIKey: FAPXOLFYGWNEHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 43.34 nM (pChEMBL 7.360000133514404)
Descriptors: MW 640.01, ALogP 5.94, HBA 4, HBD 3, PSA 64.18, QED 0.22
Compound (SMILES): Fc1ccc(CNc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)cc1F
InChIKey: JUDYCTRBNQQULT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.84, ALogP 6.5, HBA 2, HBD 2, PSA 40.71, QED 0.28
Compound (SMILES): O=c1[nH]cc(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)c(=O)[nH]1
InChIKey: ZYNFSFTWMQRRCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 127.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.81, ALogP 3.73, HBA 4, HBD 4, PSA 106.43, QED 0.28
Compound (SMILES): NC1CCCCC1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: YUANQCCFWPCCDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 545.9, ALogP 5.29, HBA 3, HBD 3, PSA 66.73, QED 0.35
Compound (SMILES): N[C@@H]1CCCC[C@H]1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: YUANQCCFWPCCDL-PHDIDXHHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 545.9, ALogP 5.29, HBA 3, HBD 3, PSA 66.73, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@@H]1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: YUANQCCFWPCCDL-WDSKDSINSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 545.9, ALogP 5.29, HBA 3, HBD 3, PSA 66.73, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)cc1OC
InChIKey: JCSGRMIFHDASHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 584.89, ALogP 6.37, HBA 4, HBD 2, PSA 59.17, QED 0.28
Compound (SMILES): OC1CCC(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: PIAPDNSNZOZDEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 15.91 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.88, ALogP 5.33, HBA 3, HBD 3, PSA 60.94, QED 0.35
Compound (SMILES): Nc1cc(Br)c(Br)cc1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: IGUQMFDWTDJKBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 697.64, ALogP 7.46, HBA 3, HBD 3, PSA 66.73, QED 0.15
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(Nc3ccccn3)nc2c1Br
InChIKey: OSWFSXRJIYQNPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 46.98 nM (pChEMBL 7.329999923706055)
Descriptors: MW 525.82, ALogP 5.75, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): NC1CC=CCC1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: PCYIUCLPLHBZKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 14.75 nM (pChEMBL 7.829999923706055)
Descriptors: MW 543.88, ALogP 5.07, HBA 3, HBD 3, PSA 66.73, QED 0.28
Compound (SMILES): Nc1ccccc1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: TXUOCHROWQRBJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 16.24 nM (pChEMBL 7.789999961853027)
Descriptors: MW 539.85, ALogP 5.94, HBA 3, HBD 3, PSA 66.73, QED 0.21
Compound (SMILES): Nc1cc(F)c(F)cc1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: FUEWXQZBMROOFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 48.53 nM (pChEMBL 7.309999942779541)
Descriptors: MW 575.83, ALogP 6.22, HBA 3, HBD 3, PSA 66.73, QED 0.19
Compound (SMILES): OC1CCCCC1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: WYDTVEKGXZMWSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 14.12 nM (pChEMBL 7.849999904632568)
Descriptors: MW 546.88, ALogP 5.33, HBA 3, HBD 3, PSA 60.94, QED 0.35
Compound (SMILES): NC1CCCC(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)C1
InChIKey: WIIUUFVRSJRGSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 18.84 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.9, ALogP 5.29, HBA 3, HBD 3, PSA 66.73, QED 0.35
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N[C@H]3COC[C@@H]3N3CCCC3)nc2c1Br
InChIKey: QFCBDZVUNMKWRL-YUMQZZPRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 25.56 nM (pChEMBL 7.590000152587891)
Descriptors: MW 587.94, ALogP 4.89, HBA 4, HBD 2, PSA 53.18, QED 0.4
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(N[C@H]3COC[C@@H]3N3CCCCC3)nc2c1Br
InChIKey: FAVKUHSIQIXZCN-IUCAKERBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 21.71 nM (pChEMBL 7.659999847412109)
Descriptors: MW 601.96, ALogP 5.28, HBA 4, HBD 2, PSA 53.18, QED 0.37
Compound (SMILES): CN(c1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: OKFVUSKEONZLMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 28.57 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.86, ALogP 6.38, HBA 2, HBD 1, PSA 31.92, QED 0.3
Compound (SMILES): NCc1ccccc1CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: CMYLLLIVPNWYTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 69.76 nM (pChEMBL 7.159999847412109)
Descriptors: MW 567.9, ALogP 5.68, HBA 3, HBD 3, PSA 66.73, QED 0.28
Compound (SMILES): NCc1cccc(CNc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)c1
InChIKey: JTDGEWNMGWWRMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 567.9, ALogP 5.68, HBA 3, HBD 3, PSA 66.73, QED 0.28
Compound (SMILES): CN1CCCC(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: LFKAYWNVUDQMMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 559.93, ALogP 5.51, HBA 3, HBD 2, PSA 43.95, QED 0.38
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NC3CCCNCC3)nc2c1Br
InChIKey: VCWJSHIRZBPZSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 545.9, ALogP 5.17, HBA 3, HBD 3, PSA 52.74, QED 0.36
Compound (SMILES): CC(C)NC1CCCCC1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: OBORHCMBBBMVJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 41.07 nM (pChEMBL 7.389999866485596)
Descriptors: MW 587.98, ALogP 6.33, HBA 3, HBD 3, PSA 52.74, QED 0.29
Compound (SMILES): CNCCCN(Cc1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: YNCPBDAYHAMAKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 45.22 nM (pChEMBL 7.340000152587891)
Descriptors: MW 609.99, ALogP 6.23, HBA 3, HBD 2, PSA 43.95, QED 0.19
Compound (SMILES): CCCCCNC1CCCCC1Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: DOPOFCFAXCHMPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 616.03, ALogP 7.12, HBA 3, HBD 3, PSA 52.74, QED 0.18
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NC3CCNCC3)nc2c1Br
InChIKey: ASQUHYXLNJSRAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 531.87, ALogP 4.78, HBA 3, HBD 3, PSA 52.74, QED 0.39
Compound (SMILES): CCn1c(N2CCN(CCN3CCNCC3)CC2)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: NWGMEQIFMBPFMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 658.07, ALogP 4.13, HBA 6, HBD 1, PSA 39.57, QED 0.39
Compound (SMILES): CN1CCC(N(C)CC(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)c2ccccc2)CC1
InChIKey: PWIBKSRNGJCKTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 679.09, ALogP 6.79, HBA 4, HBD 2, PSA 47.19, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DLFCOOXTMLTEEG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.5, ALogP 3.04, HBA 5, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): N#Cc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: GDLBRGNBENEOGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 331.42, ALogP 3.51, HBA 4, HBD 2, PSA 67.74, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: UNHJXKXHKIFADV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.46, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: XKFGCNGELSXIMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.48, ALogP 2.65, HBA 5, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: KKQFDOMDTGXQMM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 317.4, ALogP 3.12, HBA 4, HBD 2, PSA 67.74, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: RNANERPNWMVVAB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.44, ALogP 3.21, HBA 4, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: QRMMOYFBMFFTSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.54, ALogP 3.58, HBA 5, HBD 2, PSA 56.42, QED 0.54
Compound (SMILES): CSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DPZSYTMLVCLGRU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 352.51, ALogP 4.36, HBA 4, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): c1ccc(-c2ccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc2)cc1
InChIKey: XOHJYOXUEUCFEV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 382.51, ALogP 5.31, HBA 3, HBD 2, PSA 43.95, QED 0.49
Compound (SMILES): c1cn(-c2ccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc2)cn1
InChIKey: GIHXRNSTPNLAOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.48, ALogP 3.83, HBA 5, HBD 2, PSA 61.77, QED 0.56
Compound (SMILES): c1cc(N2CCCC2)ccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: SOXNYIWWQIFJRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.52, ALogP 4.24, HBA 4, HBD 2, PSA 47.19, QED 0.7