lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-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 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src kinase by cell based functional assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC expressed in mouse NIH/3T3 cells assessed as inhibition of cell growth in presence of 1.5% FCS by BrdU incorporation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC expressed in mouse NIH/3T3 cells assessed as inhibition of cell growth in presence of 0.5% FCS
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(Cc1cccc(CC=C(C)C)c1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZZRMOZGBQLUTFS-JKPNHNRMSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria by liquid scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.48, ALogP 5.87, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): Cn1ccc2ncnc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIKey: IVXIPFZYKYNZIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.46, ALogP 4.76, HBA 5, HBD 2, PSA 71.84, QED 0.5
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIKey: WVMBSZUGHXTYFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.41, ALogP 4.36, HBA 5, HBD 3, PSA 83.87, QED 0.51
Compound (SMILES): Cn1c(C(C)(C)O)cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: NEIGGNLDCSPIJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.91, ALogP 6.3, HBA 6, HBD 3, PSA 101.3, QED 0.29
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 in presence of ATP measured without preincubation by AlphaScreen analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCCCc1ccccc1
InChIKey: JMGUVGDMBREFCW-JWQCQUIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.57, ALogP 5.6, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCCc1ccccc1
InChIKey: CYCPZJLWKPRDTM-DNQXCXABSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.54, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: CYABHHRWQWJXOR-ZOGZNNMUSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): Cc1s/c(=N\C(=O)C2C(C)(C)C2(C)C)n(CCO[11CH3])c1C
InChIKey: JKGIMVBQKSRTGX-DOBXWLEVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 310.46, ALogP 2.92, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NTOUFSOFCXQMKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 310.43, ALogP 4.8, HBA 5, HBD 1, PSA 61.07, QED 0.65
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13
InChIKey: OKGUGNHKQJGQIN-AHIWAGSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 301.34, ALogP 1.49, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CO/N=C1/C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: IBXGJPAYWMFXSF-UEEONYLUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.56, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.51
Compound (SMILES): CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: OLUJSZLBWZWGJT-HGBKYHTQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.41, ALogP 2.87, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): C=C1C(c2ccccc2)=C(C#N)C(=O)N1c1c(C)cccc1C(C)C
InChIKey: NTDRAPUWFKYBRG-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 328.42, ALogP 4.96, HBA 2, HBD 0, PSA 44.1, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O
InChIKey: JPLQJVHFWVRCMD-KWBADKCTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.49, ALogP -0.31, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=[Se])C(=O)N[C@@H](C)C(=O)O
InChIKey: MEYNFVUTVBJWPP-KWBADKCTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.38
Compound (SMILES): CC(=[Se])NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VTIURJZGHKSCOK-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.44
Compound (SMILES): O=C(Nc1ccc(-c2ncccn2)cc1)Nc1cc(C(F)(F)F)nc2ccccc12
InChIKey: PHBLNNRYZKOQOD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.37, ALogP 5.35, HBA 4, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2ncccn2)c1)Nc1cc(C(F)(F)F)nc2ccccc12
InChIKey: OFBDWSMJSHGXTP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.37, ALogP 5.35, HBA 4, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1CCc1ccccc1)C2=O
InChIKey: UAIILEAJIDODOE-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 25570 nM (pChEMBL 4.590000152587891)
Descriptors: MW 370.49, ALogP 5.47, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(ccc5cn[nH]c54)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: JGKGDZNDOWVJCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 474.57, ALogP 5.78, HBA 5, HBD 2, PSA 82.72, QED 0.31
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC3CC(=O)NN=C43)c(-c3ccncc3)[nH]2)cc1
InChIKey: QMNCJZJFNLUSIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 4.14, HBA 6, HBD 2, PSA 95.5, QED 0.4
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2ccccc2)[C@@H]1O
InChIKey: VDFLDYAKJSIMLZ-CAOORNBYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]iodotyrosyl from human SST5 receptor expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.58, ALogP 2.59, HBA 7, HBD 3, PSA 95.2, QED 0.4
Compound (SMILES): COC[C@H]1OC(OCCc2ccccc2)[C@H](NCCN)C(OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: UGHKLNGSGPLSMU-MGDIVGHDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]iodotyrosyl from human SST5 receptor expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.61, ALogP 2.63, HBA 7, HBD 3, PSA 95.2, QED 0.37
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(Br)c4)CC2C3)c1
InChIKey: WVYKSNNPXHSIPD-HKWHMASNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.48, ALogP 4.73, HBA 4, HBD 2, PSA 79.6, QED 0.57
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(Cl)c4)CC2C3)c1
InChIKey: FIACUTGZZZOABV-HKWHMASNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 26.98 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.02, ALogP 4.62, HBA 4, HBD 2, PSA 79.6, QED 0.63
Compound (SMILES): CCN(CC)Cc1cccc([C@]23CCC(N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: RYKUCGZOIHVSPY-JTHIIOPFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 46.03 nM (pChEMBL 7.340000152587891)
Descriptors: MW 571.23, ALogP 7.78, HBA 3, HBD 1, PSA 38.82, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCCCC1CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: KIUZGKUUFUXQIP-KFBLFTCOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 559.11, ALogP 5.51, HBA 4, HBD 1, PSA 93.51, QED 0.51
Compound (SMILES): Cn1c(=O)c(Nc2ccc(F)cc2)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: XNBPLUFEJLLDJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.35, ALogP 4.16, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cn1c(=O)c(Nc2ccc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: VOTZULFLTVONLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 400.33, ALogP 4.3, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: CVNYHSDFZXHMMJ-VPUMZWJWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.56, ALogP 4.69, HBA 3, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: QPLQDYDXYCUKKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.41, ALogP 5.21, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: BFWRCRIDNKRGTD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.52, ALogP 6.44, HBA 3, HBD 2, PSA 58.14, QED 0.33
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: HTFKMKKLSFEKLE-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc2ccccc2c1
InChIKey: UGINRQRGYNEXNI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 507.43, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: MNTPOTAUHGJRTD-SREVYHEPSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 466.58, ALogP 3.81, HBA 6, HBD 0, PSA 60.47, QED 0.47
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC)ccc3C)c2c1C
InChIKey: UGTNWXCECVALNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.43, ALogP 2.2, HBA 6, HBD 3, PSA 100.42, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1
InChIKey: JKGLOQMGRYHQGG-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.55, ALogP 4.33, HBA 6, HBD 3, PSA 100.42, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(Cc1ccc(CC=C(C)C)cc1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: ODOVLHRFPDPUKA-WTJIMVHXSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria by liquid scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.48, ALogP 5.87, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ncnc2ccn(C)c12
InChIKey: MNSYGLMJOPPFTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 5.4, HBA 5, HBD 2, PSA 75.08, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCn3ccc4ncnc2c43)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCVWBFLIKUPNPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.41, ALogP 5.25, HBA 5, HBD 2, PSA 75.08, QED 0.46
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccn4)c(Cl)c3)c21
InChIKey: CBJXKKXSVUMOST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.82, ALogP 4.45, HBA 6, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccnc4)c(Cl)c3)c21
InChIKey: SJMSBWUNRHAZIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.82, ALogP 4.45, HBA 6, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: UHPLCWNTEGJVQC-FAFAGVOSSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc domain expressed in CHO-Lec1 cells by surface plasmon resonance
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.52, ALogP -0.21, HBA 8, HBD 6, PSA 174.65, QED 0.26
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1
InChIKey: TYKSHJPRQWJNHO-DHIUTWEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.52, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCc1ccccc1
InChIKey: XALKSMFHDRJAKZ-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3cnc4c(=S)nc[nH]c43)CCC12
InChIKey: UWSZBXUQILDRMN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 5
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 464.64, ALogP 5.21, HBA 6, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)n[nH]c12
InChIKey: FYXLHXKTNFICLL-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of myristoylated wild type AKT1 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 5.32, HBA 4, HBD 3, PSA 92.61, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc(I)c2)c2c(N)ncnc21
InChIKey: CVRIGUMSLGSWEZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of myristoylated wild type AKT1 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.26, ALogP 3.36, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: OLFCWYACCCZZMH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.48, ALogP 2.35, HBA 5, HBD 2, PSA 107.94, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
InChIKey: IMTZHKQCVJWSGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.56, ALogP 3.06, HBA 6, HBD 2, PSA 117.17, QED 0.47
Compound (SMILES): Cc1cncc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)nc4ccccc34)cc2)n1
InChIKey: NUYRCFGYRVGLLA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.4, ALogP 5.79, HBA 5, HBD 2, PSA 89.03, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(Cl)nc2ccccc12
InChIKey: NKAQTOWAUAZOOE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 362.22, ALogP 5.19, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)[nH]2)cc1
InChIKey: IMYUAOCJILGNAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.56, ALogP 5.04, HBA 5, HBD 2, PSA 82.72, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)Cc3nn[nH]c3-4)c(-c3ccncc3)[nH]2)cc1
InChIKey: SXHGHJDUEYJWBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 4.44, HBA 6, HBD 2, PSA 95.61, QED 0.36
Compound (SMILES): COC[C@H]1OC(OCCc2ccccc2)[C@H](NCCCN)C(OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: MYDCHOWQWXGJOS-DALHLNIMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]iodotyrosyl from human SST5 receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.63, ALogP 3.02, HBA 7, HBD 3, PSA 95.2, QED 0.31
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-KMGUSPSJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]iodotyrosyl from human SST2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DLCMZCWUSVRBPX-OSQINFKHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 549.07, ALogP 1.76, HBA 7, HBD 4, PSA 150.65, QED 0.16
Compound (SMILES): N#Cc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)c1
InChIKey: JJGWCKOXSNTSOU-MAMWLDSOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 92.04 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.59, ALogP 3.84, HBA 5, HBD 2, PSA 103.39, QED 0.67
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: BLXNLULPHFNVHO-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 4.977 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.09, ALogP 6.81, HBA 3, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CN(C)C)c3)CC2C1)C(C)C
InChIKey: QKJDKBZVKIQWDC-FEOKUYONSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.17, ALogP 7, HBA 3, HBD 1, PSA 38.82, QED 0.35
Compound (SMILES): CC(C)N(CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: IWMISBWZEWNDJQ-GWPCVRSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 513.06, ALogP 5.4, HBA 4, HBD 2, PSA 79.6, QED 0.47
Compound (SMILES): CN(C)Cc1cccc([C@]23CCC(N(CC4CCN(S(C)(=O)=O)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: VPGHDTVGVDIOJE-TVZUZJEFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.19, ALogP 5.56, HBA 4, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): Cn1c(=O)c(Nc2ccc(F)cn2)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: SVELBQSMALGQTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.33, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cn1c(=O)c(Nc2ncc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: WGUZCJCGDSYONM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.32, ALogP 3.69, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: VPIGGHQZYNIAQH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.51, ALogP 5.84, HBA 4, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: OJLDCECJEYKULS-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 2.75, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: JDLUSVQXUAJZDS-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 514.4, ALogP 3.23, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KAZRQWNQMDRZLD-WHXUGTBJSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 25470 nM (pChEMBL 4.590000152587891)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCC)c(C)c23)c1
InChIKey: UJYZTSMQJAXESL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.45, ALogP 2.59, HBA 6, HBD 3, PSA 100.42, QED 0.61
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: OCINIHGZWSHFSH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.83, ALogP 6.08, HBA 5, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3Cl)c21
InChIKey: JGJXEXJECKFFGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.83, ALogP 6.08, HBA 5, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccncc4)c(Cl)c3)c21
InChIKey: ROZXJVHSZADRDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.82, ALogP 4.45, HBA 6, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(Cl)c3)c21
InChIKey: JZADYPMFQOBMGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccc(Cl)c1
InChIKey: MOEMZDNFRMSDIA-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCc1ccccc1
InChIKey: ALPWYQATULXWEM-FGZHOGPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.49, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CN(c1cccc(Br)c1)c1nc(N)nc2[nH]c(Cc3ccccc3)cc12
InChIKey: SKKIJQLGOTXDRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human A431 cells
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 408.3, ALogP 4.66, HBA 4, HBD 2, PSA 70.83, QED 0.52