lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cc(OC4CCC4)ncn3)C2)cc1
InChIKey: WKCQQLHKIBAXEC-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 382.46, ALogP 2.87, HBA 6, HBD 1, PSA 76.58, QED 0.79
Compound (SMILES): CCCOc1nccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1
InChIKey: DAMVPXCYUOTXLW-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.45, ALogP 2.73, HBA 6, HBD 1, PSA 76.58, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cc(N(C)CC4CC4)ncn3)C2)cc1
InChIKey: FRTSOIYYUPWKCD-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 395.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccnc(N(C)CC4CC4)n3)C2)cc1
InChIKey: ZVZUHVSMGXAHKV-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3)C2)c(F)c1
InChIKey: NHSMQQRAWUXDKQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.48, ALogP 4.08, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3)C2)cn1
InChIKey: BJRPVKZEXUKALG-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.48, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CCOc1cccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1
InChIKey: OUJDLADNJRGDKW-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.44, ALogP 2.95, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(C)(C)O)c1
InChIKey: ULSNREGMLQOEQT-OAHLLOKOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 455.53, ALogP 0.73, HBA 8, HBD 3, PSA 139.72, QED 0.4
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCC3)c2)c(=O)[nH]1
InChIKey: CPVJBPAGGWUXBK-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.49, ALogP 0.95, HBA 7, HBD 2, PSA 119.49, QED 0.52
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIKey: AMCGLRWKUQPNKD-MRXNPFEDSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.55, ALogP 1.9, HBA 7, HBD 2, PSA 119.49, QED 0.5
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChIKey: YMLSRXUBLKDSRY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.48, ALogP 0.95, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: XNXYILWCZJOIEB-OAQYLSRUSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.56, ALogP 2.15, HBA 7, HBD 2, PSA 119.49, QED 0.42
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: ZMVSYAHRWNAOGX-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.59, ALogP 2.4, HBA 7, HBD 2, PSA 119.49, QED 0.35
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NCc2cccc(SCC3CC3)c2)c(=O)[nH]1
InChIKey: LXWSBEWDGWECGG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.56, ALogP 1.52, HBA 7, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CC2)c1
InChIKey: HHEFFULRCCIULR-CQSZACIVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.49, ALogP 1.12, HBA 7, HBD 2, PSA 119.49, QED 0.52
Compound (SMILES): CCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: HCXFZZDDIROQQD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.6, ALogP 2.32, HBA 7, HBD 2, PSA 119.49, QED 0.4
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC)nn2[C@@H]1c1ccc(C#N)cc1
InChIKey: HIGUJOZBICVWMW-HXUWFJFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 449.44, ALogP 5.49, HBA 6, HBD 1, PSA 74.13, QED 0.53
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2C1c1ccc(C#N)cc1
InChIKey: GDNYAKVIGULRDS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 448.45, ALogP 6.18, HBA 5, HBD 0, PSA 62.1, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc3cncnc3n2C1c1ccc(C#N)cc1
InChIKey: CTCQBLGGGIATOM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.47, ALogP 5.29, HBA 8, HBD 0, PSA 96.93, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nccn2[C@@H]1c1ccc(C#N)cc1
InChIKey: JHIVXCHUXFMPOR-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.44, ALogP 5.35, HBA 6, HBD 0, PSA 71.15, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCOCC5)cc34)c2)cc1C(F)(F)F
InChIKey: IOTABTDZMGXNKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 538.53, ALogP 5.19, HBA 8, HBD 2, PSA 101.5, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCN(C)CC5)cc34)c2)cc1C(F)(F)F
InChIKey: JDNOXVYURXSTCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 551.57, ALogP 5.11, HBA 8, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCCC5)cc34)c2)cc1C(F)(F)F
InChIKey: LKBMDAOAXHXADV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 522.53, ALogP 5.96, HBA 7, HBD 2, PSA 92.27, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)N2CCOCC2)cc1Nc1ncnc2cnc(N3CCOCC3)cc12
InChIKey: OPNBNLDYBHRLNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 434.5, ALogP 2.39, HBA 8, HBD 1, PSA 92.71, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)cc1C(F)(F)F
InChIKey: LBWDMROWOHFZNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.53, ALogP 5.19, HBA 8, HBD 2, PSA 101.5, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: IROGUKJVAOHNCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.56, ALogP 4.45, HBA 9, HBD 2, PSA 118.3, QED 0.42
Compound (SMILES): [C-]#[N+]C(C)(C)c1cccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)c1
InChIKey: PUBCLWUVHVHRIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.6, ALogP 5.32, HBA 7, HBD 2, PSA 96.63, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)n2nc(C(C)(C)C)cc2N)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: RFRSZKRHJCWLEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 486.58, ALogP 3.68, HBA 10, HBD 2, PSA 124.08, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: GPUZNPQEWAMVIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.58, ALogP 4.19, HBA 8, HBD 3, PSA 120.95, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: WKRKBIAJAFUSOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.61, ALogP 4.2, HBA 9, HBD 2, PSA 110.09, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: MCXUQHJLZKRCQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 606.65, ALogP 4.94, HBA 9, HBD 2, PSA 98.75, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: FTUGGBSHBYYNOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 620.68, ALogP 5.33, HBA 9, HBD 2, PSA 98.75, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: XLTWZDGRMSMNLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.64, ALogP 5.78, HBA 8, HBD 2, PSA 95.51, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N3CCN(C)CC3)nc12
InChIKey: JSIACTMGWSNYFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.61, ALogP 4.37, HBA 9, HBD 2, PSA 112.31, QED 0.41
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c3n2)CC1
InChIKey: ZJNWHPUASPOUFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.66, ALogP 4.38, HBA 10, HBD 2, PSA 121.54, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N3CCN(CC4CCN(C)CC4)CC3)nc12
InChIKey: BIONPABRWDNDME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597.77, ALogP 5.08, HBA 10, HBD 2, PSA 115.55, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(C)CC5)nc34)c2)cc1C(F)(F)F
InChIKey: JXIJFGDSBYPZSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 551.57, ALogP 5.11, HBA 8, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C)c3n2)CC1
InChIKey: ZXVNDOPTIWSBIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 595.63, ALogP 5.12, HBA 9, HBD 2, PSA 104.74, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CC6CCN(C)CC6)CC5)nc34)c2)cc1C(F)(F)F
InChIKey: ATOBZEHOHXWPDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 648.73, ALogP 5.82, HBA 9, HBD 2, PSA 98.75, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N(C)C)nc34)c2)cc1C(F)(F)F
InChIKey: IOYZGSIPGSMXJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 496.49, ALogP 5.42, HBA 7, HBD 2, PSA 92.27, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N(C)C)nc12
InChIKey: CRMSRCHNSIYPET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.53, ALogP 4.68, HBA 8, HBD 2, PSA 109.07, QED 0.46
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: VXZKQLQQLXPYAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 632.79, ALogP 4.76, HBA 10, HBD 3, PSA 141.68, QED 0.25
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: VOLFXRJKCLSNJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 676.84, ALogP 4.78, HBA 11, HBD 3, PSA 150.91, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N(C)C5CCOC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: IXCBDRFKZLQUCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 633.78, ALogP 5.23, HBA 10, HBD 3, PSA 147.67, QED 0.22
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(NC5CCOC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: QPMGTMPNFDTRKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 619.75, ALogP 5.21, HBA 10, HBD 4, PSA 156.46, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CC[C@@H](F)C5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: XRSXKTTXOMOZCV-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 621.74, ALogP 5.55, HBA 9, HBD 3, PSA 138.44, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: YFWCDHZKTPLXKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 646.82, ALogP 5.15, HBA 10, HBD 3, PSA 141.68, QED 0.22
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCOCC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: BGNVTFXYUJCIHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 619.75, ALogP 4.84, HBA 10, HBD 3, PSA 147.67, QED 0.25
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: QLQDAVSXOOQSBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 731.92, ALogP 4.46, HBA 12, HBD 3, PSA 154.15, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCC(N6CCOCC6)C5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: XTJXCYWSPWJKOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 688.86, ALogP 4.92, HBA 11, HBD 3, PSA 150.91, QED 0.22
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCNCC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: WDYNEIBFVXGQAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 615.76, ALogP 5.38, HBA 9, HBD 4, PSA 147.23, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: YXAZOQLDNRBKDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 548.67, ALogP 5.32, HBA 8, HBD 3, PSA 135.2, QED 0.28
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCN(C(C)C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: FAPPNSTXRLTGTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 657.84, ALogP 6.5, HBA 9, HBD 3, PSA 138.44, QED 0.18
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: LOANICCBOIOMOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.79, ALogP 5.73, HBA 9, HBD 3, PSA 138.44, QED 0.22
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCNCC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: LRPMPLNARYFRJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 617.78, ALogP 5.47, HBA 9, HBD 4, PSA 147.23, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UWXGTHDUBMHDAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 631.8, ALogP 5.82, HBA 9, HBD 3, PSA 138.44, QED 0.22
Compound (SMILES): CCN1CCC(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: OVBSBVYGZHPFCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 645.83, ALogP 6.21, HBA 9, HBD 3, PSA 138.44, QED 0.19
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCN(C(C)C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: QDOWEFQTJKHWAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 659.86, ALogP 6.59, HBA 9, HBD 3, PSA 138.44, QED 0.18
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCN(CC6CC6)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: HPECYJSWEBDFOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 671.87, ALogP 6.6, HBA 9, HBD 3, PSA 138.44, QED 0.17
Compound (SMILES): COCCN1CCC(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: QECCAWDDZJLAKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 675.86, ALogP 5.83, HBA 10, HBD 3, PSA 147.67, QED 0.18
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCNCC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: FWFLODLKGBCRDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 631.8, ALogP 5.55, HBA 9, HBD 4, PSA 147.23, QED 0.19
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCNC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: TYFKCSQYJXKFDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 601.73, ALogP 4.99, HBA 9, HBD 4, PSA 147.23, QED 0.22
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCNC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: PVJJKPKHVQSUDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 603.75, ALogP 5.08, HBA 9, HBD 4, PSA 147.23, QED 0.22
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCN(C)C5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: FJWLTICFCATXQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 617.78, ALogP 5.43, HBA 9, HBD 3, PSA 138.44, QED 0.24
Compound (SMILES): COCCN1CCC(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)C1
InChIKey: KEQFQZOUNFMJHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 661.83, ALogP 5.44, HBA 10, HBD 3, PSA 147.67, QED 0.19
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCCNC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: AEOHYBTWLQNTOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 617.78, ALogP 5.47, HBA 9, HBD 4, PSA 147.23, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CNCCOC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: BSLRFNAVGVDTIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 647.8, ALogP 4.79, HBA 10, HBD 4, PSA 156.46, QED 0.2
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KWQZSXNOCOOZSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 645.83, ALogP 5.89, HBA 9, HBD 3, PSA 138.44, QED 0.2
Compound (SMILES): CCN1CCC(Cc2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: NRWIEVBTHNLZHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 659.86, ALogP 6.28, HBA 9, HBD 3, PSA 138.44, QED 0.18
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(C(C)C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: MXYHHRUNCDZTKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 673.88, ALogP 6.67, HBA 9, HBD 3, PSA 138.44, QED 0.17
Compound (SMILES): COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(CC6CC6)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: XRNSWZMAVCFKEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 685.9, ALogP 6.67, HBA 9, HBD 3, PSA 138.44, QED 0.16
Compound (SMILES): CCCN1CCC(Cc2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: IRDPPYAERNGDPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 673.88, ALogP 6.67, HBA 9, HBD 3, PSA 138.44, QED 0.16
Compound (SMILES): COCCN1CCC(Cc2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: MKWDARQKVFZGSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 689.88, ALogP 5.91, HBA 10, HBD 3, PSA 147.67, QED 0.16
Compound (SMILES): CCOCCN1CCC(Cc2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: GZMMMQKHQUFFEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 703.91, ALogP 6.3, HBA 10, HBD 3, PSA 147.67, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(C3=CCNCC3)nc12
InChIKey: DQOYBRDVUJWBBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.58, ALogP 4.99, HBA 8, HBD 3, PSA 117.86, QED 0.36
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cccc(C(C)(C)C#N)c5)ccc4C)c3n2)CC1
InChIKey: MRYCMFQHJCHTFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.75, ALogP 5.31, HBA 9, HBD 1, PSA 107.27, QED 0.26
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)ccc4C)c3n2)CC1
InChIKey: MGIAEOVHWGNHJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 680.8, ALogP 5.28, HBA 10, HBD 1, PSA 89.96, QED 0.24
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c3n2)CC1
InChIKey: AJNDDEPZBXJTQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 561.71, ALogP 4.79, HBA 10, HBD 1, PSA 109.51, QED 0.3
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
InChIKey: GBJRKMAQFYMVGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 693.9, ALogP 5.18, HBA 11, HBD 2, PSA 138.88, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
InChIKey: AWWVVXHFTMNPRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.6, ALogP 4.97, HBA 8, HBD 2, PSA 116.06, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N3CCN(C)CC3)nc12
InChIKey: KNMGGEFRNVNIRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.64, ALogP 4.88, HBA 8, HBD 2, PSA 110.07, QED 0.37
Compound (SMILES): COCCN1CCN(c2ccc3ncnc(Nc4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)ccc4C)c3n2)CC1
InChIKey: ZEEPXZZOCGTRHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 564.69, ALogP 4.9, HBA 9, HBD 2, PSA 119.3, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N3CC[C@H](F)C3)nc12
InChIKey: XGBQXVNEYMUPET-NRFANRHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.59, ALogP 5.68, HBA 7, HBD 2, PSA 106.83, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N[C@H]3CCOC3)nc12
InChIKey: WLDJWYYFZMRYAZ-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.6, ALogP 5.33, HBA 8, HBD 3, PSA 124.85, QED 0.31
Compound (SMILES): Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIKey: MOHKSBRGQHYUHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 328.4, ALogP 1.52, HBA 6, HBD 1, PSA 76.36, QED 0.77
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIKey: MDPGGILFXPMEDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 374.49, ALogP 2.24, HBA 7, HBD 1, PSA 76.36, QED 0.71
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1)CNCC3
InChIKey: UWYXNBGQBVMXCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.94, ALogP 2.89, HBA 7, HBD 1, PSA 76.36, QED 0.67
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1
InChIKey: LHZVIFNUNXWEFW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.46, ALogP 3.29, HBA 5, HBD 3, PSA 98.93, QED 0.49
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CCC(F)(F)CC1
InChIKey: CKZCPBPUHXEDLZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.52, ALogP 4.71, HBA 5, HBD 3, PSA 98.93, QED 0.39
Compound (SMILES): CC1CCN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CC1
InChIKey: BRMRDHFLNDECPA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.49, ALogP 4.94, HBA 4, HBD 3, PSA 89.7, QED 0.41
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCC(F)(F)CC1
InChIKey: SNZPJJGWZVHWQJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.41, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CC1
InChIKey: MIGBAGAGCKRWLF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 317.35, ALogP 3.45, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CC1(F)F
InChIKey: KEXGXGBRSMTTRI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.33, ALogP 3.7, HBA 3, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
InChIKey: UJAQOAKVBADEOD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.47, ALogP 3.53, HBA 5, HBD 3, PSA 98.93, QED 0.43
Compound (SMILES): O=C(Nc1cccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c12)C1CC1(F)F
InChIKey: ZHOZFWJKVBHNTK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.44, ALogP 3.54, HBA 5, HBD 3, PSA 98.93, QED 0.45
Compound (SMILES): Brc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: MQXSTDYRFVLNNL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.16, ALogP 3.87, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)NC1CC1
InChIKey: ZZTUTRWGPCSZAS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 332.37, ALogP 3.39, HBA 3, HBD 4, PSA 98.49, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)c1cccc(F)c1
InChIKey: YAOZLLSERNAEPU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.38, ALogP 4.5, HBA 3, HBD 3, PSA 86.46, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1
InChIKey: RCAPVAFENYNOHS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 388.45, ALogP 4.18, HBA 4, HBD 2, PSA 91.5, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1
InChIKey: DBQNPWSMBWTQDO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 378.36, ALogP 5.79, HBA 2, HBD 2, PSA 57.36, QED 0.41
Compound (SMILES): [C-]#[N+]C(C)(C)c1ccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)cc1
InChIKey: NWANDSBRGRLBGY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 377.45, ALogP 5.93, HBA 2, HBD 2, PSA 61.72, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)Nc1ccc(F)cc1F
InChIKey: HZUJMAYPJILNGE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.38, ALogP 5.03, HBA 3, HBD 4, PSA 98.49, QED 0.34
Compound (SMILES): CN1CCC(C)(C(=O)Nc2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)CC1
InChIKey: PFCAFJVISNKHEV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.48, ALogP 3.78, HBA 4, HBD 3, PSA 89.7, QED 0.5
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)NC1CCCC1
InChIKey: COAPPZKBRJISGL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 4.17, HBA 3, HBD 4, PSA 98.49, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCN(c2ccncc2)CC1
InChIKey: NJXQUYNZYIQURR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.51, ALogP 4.36, HBA 5, HBD 3, PSA 102.59, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1)C1CC1(F)F
InChIKey: SEAWZPFSTWYPJA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.44, ALogP 3.54, HBA 5, HBD 3, PSA 98.93, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
InChIKey: PVMIBRDKTVSNOE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.44, ALogP 3.54, HBA 5, HBD 3, PSA 98.93, QED 0.45
Compound (SMILES): CC1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CCO1
InChIKey: ZBBDKEHQTOTGRO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activity Assay: The primary assay for compound inhibitory activity was the ATP depletion assay using the PDKtide substrate purchase from Millipore Corporation.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.47, ALogP 3.93, HBA 5, HBD 3, PSA 98.93, QED 0.44
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: NUJDJWKCIASTLB-WIRVKHDMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.03, ALogP 4.92, HBA 5, HBD 0, PSA 77.51, QED 0.54
Compound (SMILES): CC(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JZYDCBCHRBYCPO-BPXKWBHBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.92, ALogP 4.45, HBA 5, HBD 0, PSA 69.67, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCC(O)CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LDWBVXMSCDFMEW-KECYGLAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.94, ALogP 3.22, HBA 6, HBD 2, PSA 93.06, QED 0.65