lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(-c2oc(C(=O)Nc3c(C)cccc3C)cc2C)c1
InChIKey: JHPJKQZPLHLCPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 333.43, ALogP 5.74, HBA 2, HBD 1, PSA 42.24, QED 0.66
Compound (SMILES): Cc1ccc(C)c(-c2cccc(C(=O)Nc3c(C)cccc3C)c2)c1
InChIKey: FDKHILFGTGOOBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 329.44, ALogP 5.84, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3c(C)cccc3C)ccc2C)c1
InChIKey: OZNKGRJSGJOGCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16 assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.47, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1ccc2nc(-c3ccc(OCC(O)CNC(C)(C)C)cc3)n([11CH3])c(=O)c2c1
InChIKey: NJLURZOPCFJTSE-NUTRPMROSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP12177 from beta1-adrenergic receptor in rat heart membranes
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 411.5, ALogP 2.74, HBA 7, HBD 2, PSA 85.61, QED 0.62
Compound (SMILES): COc1ccc2nc(-c3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1
InChIKey: RNFBBRXRAZCIBZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-Iodopindolol from beta1-adrenergic receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.48, ALogP 2.35, HBA 7, HBD 2, PSA 85.61, QED 0.61
Compound (SMILES): COc1ccc2nc(-c3ccc(OCC(O)CNC(C)CF)cc3)n(C)c(=O)c2c1
InChIKey: YZOOQGDAWJWLBX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-Iodopindolol from beta1-adrenergic receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.47, ALogP 2.3, HBA 7, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): COc1ccc2nc(-c3ccc(OC[C@@H](O)CNC(C)CF)cc3)n(C)c(=O)c2c1
InChIKey: YZOOQGDAWJWLBX-WMCAAGNKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-Iodopindolol from beta1-adrenergic receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.47, ALogP 2.3, HBA 7, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)CC1(C)Cc2ccccc2C(=O)N1
InChIKey: WGLUNLJVYNJMBU-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.62, ALogP 4.26, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC1(CO)Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: MVUSOTSFFHMLDG-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 267.33, ALogP 2.64, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC1(CCO)Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: CFGKUTDIZRYWRK-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 281.36, ALogP 3.03, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): CC1(COC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1
InChIKey: YPOSMQPBVIXZBM-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.52, ALogP 4.36, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): COc1cc2ncnc(Oc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc3F)c2cc1OC
InChIKey: OGUYROQAJPQEKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.48, ALogP 5.51, HBA 8, HBD 2, PSA 120.63, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)c(F)cc3F)c2cc1OC
InChIKey: SFLLFLVJFIUHDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 499.47, ALogP 5.65, HBA 8, HBD 2, PSA 120.63, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1O
InChIKey: VNEQWXQWPCTJQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.47, ALogP 5.07, HBA 8, HBD 3, PSA 131.63, QED 0.38
Compound (SMILES): CCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC
InChIKey: AKMAIIKLSOGYGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.52, ALogP 5.76, HBA 8, HBD 2, PSA 120.63, QED 0.34
Compound (SMILES): COCCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC
InChIKey: XKLFSXPPAPEOGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 507.55, ALogP 5.39, HBA 9, HBD 2, PSA 129.86, QED 0.29
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCN1CCOCC1
InChIKey: UQEPJKKNAAEZLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 562.63, ALogP 5.07, HBA 10, HBD 2, PSA 133.1, QED 0.28
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCCN1CCOCC1
InChIKey: NGUMRLVFPOPNSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 576.65, ALogP 5.46, HBA 10, HBD 2, PSA 133.1, QED 0.23
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCN1CCCCC1
InChIKey: QPBHVADABCSTRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 560.66, ALogP 6.22, HBA 9, HBD 2, PSA 123.87, QED 0.25
Compound (SMILES): COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1O
InChIKey: VDHMQOXOGNLSNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.47, ALogP 5.07, HBA 8, HBD 3, PSA 131.63, QED 0.38
Compound (SMILES): CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: KYTCFLQYKXNBGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 477.52, ALogP 5.76, HBA 8, HBD 2, PSA 120.63, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: HUPBPZKRSLMDLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.55, ALogP 5.39, HBA 9, HBD 2, PSA 129.86, QED 0.29
Compound (SMILES): COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCOCC1
InChIKey: GTDRCAMYCRTQHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 562.63, ALogP 5.07, HBA 10, HBD 2, PSA 133.1, QED 0.28
Compound (SMILES): COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: JSMHVUFIIHPEDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 576.65, ALogP 5.46, HBA 10, HBD 2, PSA 133.1, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1
InChIKey: ZFZCIMAPWRORMH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta activity using Ser/Thr 9 peptide as substrate by FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.37, ALogP 3.61, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1
InChIKey: XSAJTNJHFVNMMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.39, ALogP 3.5, HBA 5, HBD 2, PSA 87.04, QED 0.76
Compound (SMILES): CCn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: IKJXVRPWMOVIMY-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.41, ALogP 2.13, HBA 6, HBD 1, PSA 89.4, QED 0.7
Compound (SMILES): CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: XLKFXPAKZSTNHX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.4, ALogP 2.27, HBA 6, HBD 1, PSA 89.4, QED 0.69
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCF)c2)N=C1N
InChIKey: WTRPZTMQYKOUOO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.4, ALogP 2.08, HBA 6, HBD 1, PSA 89.4, QED 0.67
Compound (SMILES): CN1C(=O)[C@](c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
InChIKey: FLYFOUIVIYZLRH-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.38, ALogP 2.68, HBA 6, HBD 1, PSA 89.4, QED 0.51
Compound (SMILES): CC(C)n1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: HNEPKJNWZLGKMM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.43, ALogP 2.83, HBA 6, HBD 1, PSA 89.4, QED 0.67
Compound (SMILES): CC(C)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: FCODAEYPNNQDQH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.47, ALogP 2.77, HBA 6, HBD 1, PSA 89.4, QED 0.66
Compound (SMILES): CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: KBZBWMIJRAOKSO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.49, ALogP 3.16, HBA 6, HBD 1, PSA 89.4, QED 0.62
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N
InChIKey: PKUREZXQXDANPA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.52, ALogP 3.55, HBA 6, HBD 1, PSA 89.4, QED 0.62
Compound (SMILES): CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: YZUUNTCUAMHFQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.52, ALogP 3.55, HBA 6, HBD 1, PSA 89.4, QED 0.58
Compound (SMILES): CCCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: FSNVWNQXKNFHPF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.47, ALogP 2.91, HBA 6, HBD 1, PSA 89.4, QED 0.64
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(C3CCCC3)c2)N=C1N
InChIKey: APLGTNIWHISFNN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.48, ALogP 3.23, HBA 6, HBD 1, PSA 89.4, QED 0.66
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: GCIHPVGAAJVLEF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.42, ALogP 2.24, HBA 6, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIKey: UDYLXYFIJLPZAV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.45, ALogP 2.54, HBA 6, HBD 1, PSA 84.47, QED 0.77
Compound (SMILES): Cc1sccc1C1(c2cccc(-c3cncnc3)c2)N=C(N)N(C)C1=O
InChIKey: AWSZXXRYNSNVQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 363.45, ALogP 2.54, HBA 6, HBD 1, PSA 84.47, QED 0.77
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIKey: GAYCZOAOOLHOPO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.47, ALogP 2.8, HBA 6, HBD 1, PSA 84.47, QED 0.76
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(C)s1
InChIKey: VLFTWHOZHAMTTE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.5, ALogP 3.11, HBA 6, HBD 1, PSA 84.47, QED 0.74
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2csc(Cl)c2)N=C1N
InChIKey: ABAOMGTVATUZIR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.86, ALogP 2.89, HBA 6, HBD 1, PSA 84.47, QED 0.75
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(Cl)s1
InChIKey: ZWXIWSLPGZVVNP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.89, ALogP 3.2, HBA 6, HBD 1, PSA 84.47, QED 0.74
Compound (SMILES): CCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIKey: QKCQMQCRKHZUPK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.48, ALogP 2.83, HBA 7, HBD 1, PSA 101.54, QED 0.66
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: AOGBXAFIKRFUPJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.43, ALogP 2.84, HBA 5, HBD 1, PSA 71.58, QED 0.79
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: VCKGJRZFNMIOEB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.42, ALogP 2.98, HBA 5, HBD 1, PSA 71.58, QED 0.72
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIKey: SXYPETJOWBBGQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.42, ALogP 2.98, HBA 5, HBD 1, PSA 71.58, QED 0.77
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIKey: JCEVTYZGXQGFEM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.41, ALogP 3.12, HBA 5, HBD 1, PSA 71.58, QED 0.71
Compound (SMILES): COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: PDTDVARFGYKUMS-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.46, ALogP 2.85, HBA 6, HBD 1, PSA 80.81, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cnccn3)c2)N=C1N
InChIKey: NXXHXFSKVSTXAG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.42, ALogP 2.24, HBA 6, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: HPLNIEBBVCFTRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.55, ALogP 5.09, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1
InChIKey: WZFZBDWZUPTUOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.54, ALogP 5.23, HBA 5, HBD 2, PSA 71.03, QED 0.4
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(Cl)cc1
InChIKey: AWDCXLHXDKNBOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 480.99, ALogP 5.74, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1
InChIKey: GSESLHMJQQAMHI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.57, ALogP 5.4, HBA 5, HBD 2, PSA 71.03, QED 0.4
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1F
InChIKey: DEJNCYHEOLYGKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.54, ALogP 5.23, HBA 5, HBD 2, PSA 71.03, QED 0.4
Compound (SMILES): N#Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1
InChIKey: IGTFXPRHMCOQPA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 471.56, ALogP 4.96, HBA 6, HBD 2, PSA 94.82, QED 0.41
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1c(F)cccc1F
InChIKey: DYRYLLPYFPJULN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.53, ALogP 5.37, HBA 5, HBD 2, PSA 71.03, QED 0.38
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1
InChIKey: IRIWJYQAYANGFW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 464.54, ALogP 5.23, HBA 5, HBD 2, PSA 71.03, QED 0.4
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(Cl)c1
InChIKey: OWAWMMZSMPOAGD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.99, ALogP 5.74, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): N#Cc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc2cccc(O)c2)c1
InChIKey: GGBGIUYRILDCIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.56, ALogP 4.96, HBA 6, HBD 2, PSA 94.82, QED 0.41
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc([N+](=O)[O-])c1
InChIKey: BPZGEHDTVKMFBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.54, ALogP 5, HBA 7, HBD 2, PSA 114.17, QED 0.22
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1
InChIKey: VVVKRAXPLJPTMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.54, ALogP 4.48, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccn1
InChIKey: AMZPDASESZAAOP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 447.54, ALogP 4.48, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cscn1
InChIKey: WOMBRMRRNYUIPZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.56, ALogP 4.54, HBA 7, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): CCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1
InChIKey: IHPHROLUPIDQEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.48, ALogP 3.91, HBA 5, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): CCCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1
InChIKey: OUUFECBZKWUVIX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.5, ALogP 4.3, HBA 5, HBD 2, PSA 71.03, QED 0.58
Compound (SMILES): CCC(C)COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1
InChIKey: NVAJGSWVQHFLFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.56, ALogP 4.93, HBA 5, HBD 2, PSA 71.03, QED 0.5
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OC1CCCC1
InChIKey: KAKXWYADQRQUHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.54, ALogP 4.83, HBA 5, HBD 2, PSA 71.03, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: RTZPKNVEYPCHHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.55, ALogP 5.38, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: QAUPWQMJWLCQGO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 448.54, ALogP 5.52, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: CZVQTHDDSPCVCL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 464.99, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: AVDLCFQZXXKECZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 509.44, ALogP 6.15, HBA 4, HBD 1, PSA 50.8, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)cc1O
InChIKey: DCOCGKPQICSFGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 460.57, ALogP 5.4, HBA 5, HBD 2, PSA 71.03, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: YRFNMGKRGNSSOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 460.57, ALogP 5.39, HBA 5, HBD 1, PSA 60.03, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: BDGQYBQNZFUZDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 431.54, ALogP 4.78, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1
InChIKey: JPCGJWXSFLNRQE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.54, ALogP 4.78, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): N#Cc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc2ccccc2)c1
InChIKey: GLTKBMZMLCOMNO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-tagged wild type c-met kinase domain (residues 1056-1371) using biotin-poly EAY as substrate in the presence of ATP after 60 mins by microplate reader analysis
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 455.56, ALogP 5.25, HBA 5, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nccnc3c2)n1
InChIKey: UFKUWNXTBACUNF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.49, ALogP 4.37, HBA 7, HBD 1, PSA 109.38, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: XQMBJSHBIFDOTG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.54, ALogP 4.99, HBA 7, HBD 1, PSA 109.38, QED 0.39
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)cnn2CC(=O)Nc2ccccc2)n1
InChIKey: FMNCAAZRBDHAIG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nc(C)c(C)nc4c3)cnn2CC(=O)Nc2ccccc2)n1
InChIKey: IJIXVMSMOISVCY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.53, ALogP 5.12, HBA 6, HBD 1, PSA 85.59, QED 0.4
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1
InChIKey: MEFCHFPHRIKGHY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 445.49, ALogP 4.37, HBA 7, HBD 1, PSA 109.38, QED 0.43
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nc(C)c(C)nc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1
InChIKey: ZYENJEUYHCXCAU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.54, ALogP 4.99, HBA 7, HBD 1, PSA 109.38, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3ccccc3)cc2-c2ccc3nccnc3c2)n1
InChIKey: XZIUCFXXNUZGBF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.5, ALogP 4.89, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: JDQLFTVLSSJWLX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.57, ALogP 5.38, HBA 7, HBD 1, PSA 109.38, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nccnc3c2)n1
InChIKey: IEAHJDJYKPEQOI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.54, ALogP 5.3, HBA 6, HBD 1, PSA 68.52, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: WFPDKQBSYNLXRR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.6, ALogP 5.92, HBA 6, HBD 1, PSA 68.52, QED 0.33
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nccnc3c2)n1
InChIKey: RDYDUALVZPXTDK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.55, ALogP 5.17, HBA 7, HBD 1, PSA 92.31, QED 0.36
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: KPFLQMJSJJMYDS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.61, ALogP 5.79, HBA 7, HBD 1, PSA 92.31, QED 0.31
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nccnc3c2)n1
InChIKey: ZXFLHWGRGDRNJD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.5, ALogP 3.6, HBA 7, HBD 2, PSA 128.68, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nc(C)c(C)nc3c2)n1
InChIKey: NIUZIUNNOKTQGY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in insect Sf9 cells using casein as substrate by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.56, ALogP 4.22, HBA 7, HBD 2, PSA 128.68, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1.Cl
InChIKey: BTUOOXPZOVNPMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radiometric kinase assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIKey: UFNDAMPQZLFUFY-NLFFAJNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478.97, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c2CC(C)C3)cc1.Cl
InChIKey: NDXKJZRXESTNKZ-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 tubulin overexpressed in human HeLa cells after 48 hrs by SRB assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 283.38, ALogP 3.3, HBA 4, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: RMCXSXUPSMUNGA-NHHGTILHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Br)c1
InChIKey: LIODVMHGQVYESL-NHHGTILHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.53