lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: FJUMAPNPNSYMAU-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 5.37, HBA 8, HBD 2, PSA 120.63, QED 0.39
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: FFLVHWGDEYLFKE-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.56, ALogP 5.73, HBA 8, HBD 2, PSA 111.4, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c3)c2cc1OC
InChIKey: XLDWUSQMDJOMMX-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.55, ALogP 6.38, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)c1
InChIKey: ILRHFINBZIHVAO-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC
InChIKey: BWKRBEKNGFHQLO-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 472.55, ALogP 6.38, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: LFWLHYKPWIJSBE-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.88, ALogP 6.76, HBA 6, HBD 2, PSA 94.6, QED 0.29
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Cl)c(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIKey: SOSHULPZORWFMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 497.94, ALogP 6.02, HBA 8, HBD 2, PSA 120.63, QED 0.33
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N
InChIKey: CORGHEXKCNZSJU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 347.38, ALogP 0.91, HBA 7, HBD 1, PSA 102.29, QED 0.76
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: DNDFMOOQRXKYQL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 361.41, ALogP 1.39, HBA 7, HBD 1, PSA 102.29, QED 0.76
Compound (SMILES): CCn1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: QFKPRVADZPYBNW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 379.4, ALogP 1.53, HBA 7, HBD 1, PSA 102.29, QED 0.74
Compound (SMILES): CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
InChIKey: FCWFCMGXLUBIQD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 433.37, ALogP 2.07, HBA 7, HBD 1, PSA 102.29, QED 0.64
Compound (SMILES): CC(C)n1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: VGIXLLYAMZATOQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.43, ALogP 2.09, HBA 7, HBD 1, PSA 102.29, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: GJCACXYIYRCVKX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.46, ALogP 2.03, HBA 7, HBD 1, PSA 102.29, QED 0.72
Compound (SMILES): CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: DUYKHVPWTFUMKA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 403.49, ALogP 2.42, HBA 7, HBD 1, PSA 102.29, QED 0.68
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N
InChIKey: AMYWYRFRJYJRAM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.52, ALogP 2.81, HBA 7, HBD 1, PSA 102.29, QED 0.69
Compound (SMILES): CCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
InChIKey: CRGYAUNBGVFARQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.46, ALogP 2.17, HBA 7, HBD 1, PSA 102.29, QED 0.7
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N
InChIKey: RSBLHFREHLCSDX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.47, ALogP 2.49, HBA 7, HBD 1, PSA 102.29, QED 0.72
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC3CCCCC3)c2)N=C1N
InChIKey: IMPSJODCGOEHNO-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.56, ALogP 3.34, HBA 7, HBD 1, PSA 102.29, QED 0.63
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: IKJXVRPWMOVIMY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.41, ALogP 2.13, HBA 6, HBD 1, PSA 89.4, QED 0.7
Compound (SMILES): CCn1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: IKJXVRPWMOVIMY-FQEVSTJZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.41, ALogP 2.13, HBA 6, HBD 1, PSA 89.4, QED 0.7
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NBCFVKKQKAXINS-TYKWCNGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 344.54, ALogP 4.53, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CN(C)[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NBCFVKKQKAXINS-XUTJKUGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 344.54, ALogP 4.53, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): c1cc([C@H]2CC[C@@H](N3CCCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: IIGOTHGDDVVXRO-DKXQDJALSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.58, ALogP 5.06, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1cc([C@H]2CC[C@H](N3CCCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: IIGOTHGDDVVXRO-AFARHQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 370.58, ALogP 5.06, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1cc([C@H]2CC[C@H](N3CCOCC3)CC2)ccc1OCCCN1CCCCC1
InChIKey: NFMCJKWXWBIFGH-AFARHQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.58, ALogP 4.3, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): CC1(CO)Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: MVUSOTSFFHMLDG-UHFFFAOYSA-N
Target: G protein-coupled receptor (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: Q9IP65
Assay: Allosteric modulatory activity at FLAG-tagged human cytomegalovirus US28 receptor delta300 mutant expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
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 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: Q9IP65
Assay: Allosteric modulatory activity at FLAG-tagged human cytomegalovirus US28 receptor delta300 mutant expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
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 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: Q9IP65
Assay: Allosteric modulatory activity at FLAG-tagged human cytomegalovirus US28 receptor delta300 mutant expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
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: 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.48, ALogP 5.51, HBA 8, HBD 2, PSA 120.63, QED 0.37
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: 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 = 375 nM (pChEMBL 6.429999828338623)
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: 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 > 1000 nM (pChEMBL 6)
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: Binding affinity to BRAF V600E mutant
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
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: 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 = 375 nM (pChEMBL 6.429999828338623)
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)c2cc1OCCN1CCCCC1
InChIKey: QPBHVADABCSTRU-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 = 750 nM (pChEMBL 6.119999885559082)
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: 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 = 750 nM (pChEMBL 6.119999885559082)
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: Binding affinity to BRAF V600E mutant
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
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: 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 = 375 nM (pChEMBL 6.429999828338623)
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: 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 = 375 nM (pChEMBL 6.429999828338623)
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: Binding affinity to BRAF V600E mutant
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 576.65, ALogP 5.46, HBA 10, HBD 2, PSA 133.1, QED 0.23
Compound (SMILES): CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: XLKFXPAKZSTNHX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 38650 nM (pChEMBL 4.409999847412109)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 29920 nM (pChEMBL 4.519999980926514)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 31650 nM (pChEMBL 4.5)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.46, ALogP 2.85, HBA 6, HBD 1, PSA 80.81, QED 0.76