lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 10759 nM (pChEMBL 4.96999979019165)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length human AKT1 expressed in Sf9 cells assessed as reduction in substrate phosphorylation using biotin-ahx-ARKRERAYSFGHHA-amide substrate and [gamma-33P]ATP incubated for 40 mins by top count microplate scintillation counting method
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length human AKT2 expressed in Sf9 cells assessed as reduction in substrate phosphorylation using biotin-ahx-ARKRERAYSFGHHA-amide substrate and [gamma-33P]ATP incubated for 40 mins by top count microplate scintillation counting method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK by mobility shift assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human P70S6K by mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) by mobility shift assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 11269 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 by mobile shift assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (unknown origin) by mobile shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human Akt2 by mobile shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using Sox-AKT-tide as substrate by continuous real time fluorescence detection based [gamma33P]ATP assay
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin) using Sox-AKT-tide as substrate by continuous real time fluorescence detection based [gamma33P]ATP assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 (unknown origin) using Sox-AKT-tide as substrate by continuous real time fluorescence detection based [gamma33P]ATP assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2604 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human Focal adhesion kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-FAK catalytic domain region (411-686) (unknown origin) expressed in baculovirus infected Sf9 cells by spectrophotometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 273.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 87.41 nM (pChEMBL 7.059999942779541)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 26.58 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 54.87 nM (pChEMBL 7.260000228881836)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 57.83 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 28.21 nM (pChEMBL 7.550000190734863)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 114.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 129.01 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Affinity On-target Cellular interaction (Inhibition of human PTK2 phosphorylation in A431 cells) EUB0000138c PTK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Affinity Biochemical interaction (Binding assay) EUB0000138c PTK2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Affinity Biochemical interaction (Binding assay) EUB0000138c PTK2B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000138c DRD1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0000138c MAP3K9
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0000138c NTRK1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Selectivity interaction (CEREP panel (human receptors, ion channels, enzymes)) EUB0000138c ADORA3
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: ABL Invitrogen kinase activity assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Aurora-A Invitrogen kinase activity assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: CLK1 Invitrogen kinase activity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3beta Invitrogen kinase activity assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK3 Invitrogen kinase activity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: MAP3K9 Invitrogen kinase activity assay
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: MARK1 Invitrogen kinase activity assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: SRC Invitrogen kinase activity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: TRK-A Invitrogen kinase activity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding assay (PTK2)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding assay (PTK2B)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human PTK2 phosphorylation in A431 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Cerep profiling assay (ADORA3)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Cerep profiling assay (ADORA2A)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Cerep profiling assay (FLT1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Cerep profiling assay (LYN)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin (V473 to K798) (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin (V473 to K798) (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin (V473 to K798) (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin (V473 to K798) (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 7 by surface plasmon resonance assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 7 by surface plasmon resonance assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Testing of Effects on hERG Potassium Channels: To test the blocking effects of the compounds of the present disclosure on hERG potassium currents.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 7 by surface plasmon resonance assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5