lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor
Measurement: Ki = 3601 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to alpha1B adrenergic receptor
Measurement: Ki = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor
Measurement: Ki = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by AlphaScreen analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant ROCK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor
Measurement: Ki = 2259 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant CDK5 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki = 6306 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor
Measurement: Ki = 4162 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor
Measurement: Ki = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 60 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of recombinant AMPK after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to Histamine H2 receptor
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 1000 uM of ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of recombinant FYN after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of TAOK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to alpha1B adrenergic receptor
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2A2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Inhibition of TAOK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to alpha1B adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of TAOK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant ROCK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of STK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant PKD2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of STK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of STK17B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3B after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of STK16
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant PDK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of RPS6KA5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of recombinant GSK3A after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of RPS6KA4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant FLT1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RPS6KA3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant PKCdelta after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RPS6KA1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant PLK4 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of RIPK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant PLK3 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant PLK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant IRAK4 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant PAK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of PTK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of recombinant NEK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PRKD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of recombinant MK3 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PRKCQ
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant AKT3 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PRKCD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of recombinant CAMK4 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PRKCB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PRKCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of PRKAA2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 7800 nM (pChEMBL 5.107999801635742)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of PRKAA1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant TRKB after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of recombinant CDC42 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PIK4Cb
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant ERBB4 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Phosphoinositide 3-kinase regulatory subunit 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99570
Assay: Inhibition of PIK3R4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1A1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Inhibition of PHKG2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPHA2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant TRKA after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Inhibition of NLK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Inhibition of NEK9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of MST1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant LYN after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant PIM2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of MARK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74