lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NC(C)=O)cc3)o2)[C@H](C)O)c(C)c1Cl
InChIKey: KFKVTLDBCPOGSN-HXPMCKFVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.88, ALogP 4.74, HBA 6, HBD 3, PSA 104.64, QED 0.49
Compound (SMILES): [C-]#[N+]c1ccc(-c2nnc([C@@H](CCO)Nc3ccc([N+]#[C-])c(Cl)c3C)o2)cc1
InChIKey: QGYNQLYJMQHUAQ-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.83, ALogP 5.34, HBA 5, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): [C-]#[N+]c1ccc(-c2nnc([C@H](Nc3ccc([N+]#[C-])c(Cl)c3C=C)[C@H](C)O)o2)cc1
InChIKey: AUIDAXLHTYOMCV-HXPMCKFVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.85, ALogP 5.67, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3cccc(F)c3)o2)[C@H](C)O)c(C)c1Cl
InChIKey: JKCQIRDYWFWNMU-APPDUMDISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.81, ALogP 4.92, HBA 5, HBD 2, PSA 75.54, QED 0.61
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)CCC)c(C)c1Cl
InChIKey: AIWCKOPBWOFKCN-YCRPNKLZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.92, ALogP 6.13, HBA 6, HBD 1, PSA 81.61, QED 0.34
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)c2ccccc2)c(C)c1Cl
InChIKey: NWJKOJRTOJQADN-GAJHUEQPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.93, ALogP 6.65, HBA 6, HBD 1, PSA 81.61, QED 0.24
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(=O)CC)c(C)c1Cl
InChIKey: CGOHJXPIZUVKMF-VBKZILBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.89, ALogP 5.74, HBA 6, HBD 1, PSA 81.61, QED 0.38
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)CCC)c(C)c1Cl
InChIKey: GOFRJJIILUVWPL-OYHNWAKOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.93, ALogP 6.01, HBA 7, HBD 1, PSA 105.4, QED 0.32
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)CC)c(C)c1Cl
InChIKey: DHSGETHSUQSQIV-LHSJRXKWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.9, ALogP 5.62, HBA 7, HBD 1, PSA 105.4, QED 0.37
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)c2ccccc2)c(C)c1Cl
InChIKey: VISRHRDWMYHYTR-BXKMTCNYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.94, ALogP 6.52, HBA 7, HBD 1, PSA 105.4, QED 0.23
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(C)=O)c(C)c1Cl
InChIKey: ORNXKHXFMAJJTA-RNODOKPDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.87, ALogP 5.23, HBA 7, HBD 1, PSA 105.4, QED 0.42
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OS(N)(=O)=O)c(C)c1Cl
InChIKey: VJELLPJONUNCEJ-YVEFUNNKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.9, ALogP 4.01, HBA 7, HBD 2, PSA 124.7, QED 0.52
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NS(=O)(=O)O)cc3)o2)[C@H](C)O)c(C)c1Cl
InChIKey: SFCBXUDMGQXJAZ-APPDUMDISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.9, ALogP 4, HBA 7, HBD 4, PSA 141.94, QED 0.3
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NS(=O)(=O)O)cc3)o2)[C@@H](C)OS(N)(=O)=O)c(C)c1Cl
InChIKey: HTLUXMWLTJEPMQ-PIGZYNQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.98, ALogP 3.23, HBA 9, HBD 4, PSA 191.1, QED 0.23
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c2c(Cl)csc12
InChIKey: XOVSXIFDCOXTDZ-BBATYDOGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.9, ALogP 5.56, HBA 7, HBD 2, PSA 99.33, QED 0.4
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc4[nH]ccc4c3)o2)[C@H](C)O)c(C)c1Cl
InChIKey: QQUWBCBRGBPVEX-HXPMCKFVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.86, ALogP 5.26, HBA 5, HBD 3, PSA 91.33, QED 0.39
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nc(-c3ccccc3)no2)[C@@H](C)O)c(C)c1Cl
InChIKey: XDGFAZNTNAGXQD-SJKOYZFVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.82, ALogP 4.78, HBA 5, HBD 2, PSA 75.54, QED 0.63
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(CO)cc3)o2)[C@@H](C)O)c(C)c1Cl
InChIKey: RAUKEGIXFYGACW-KZULUSFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.85, ALogP 4.28, HBA 6, HBD 3, PSA 95.77, QED 0.54
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OC(C)=O)c(C)c1Cl
InChIKey: RYIIOFQQCZIMDF-ORAYPTAESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.86, ALogP 5.35, HBA 6, HBD 1, PSA 81.61, QED 0.44
Compound (SMILES): N[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@H]1O
InChIKey: ILFIAVWHTRZJRF-CXAGYDPISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.37, ALogP 3.83, HBA 8, HBD 2, PSA 120.43, QED 0.49
Compound (SMILES): O=C(O)CCN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@H]1O
InChIKey: OMRKFJKDIIGSGA-FOIQADDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.43, ALogP 3.94, HBA 9, HBD 3, PSA 143.74, QED 0.33
Compound (SMILES): N[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIKey: ILFIAVWHTRZJRF-DYVFJYSZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.37, ALogP 3.83, HBA 8, HBD 2, PSA 120.43, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCC(N[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1
InChIKey: KVGPVCYSGPUFTJ-PLDDNXQDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 598.58, ALogP 5.58, HBA 10, HBD 2, PSA 132.74, QED 0.26
Compound (SMILES): O=C(O)C1CC(N[C@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@H]2O)C1
InChIKey: IVNNCMRZQKFXQE-GLXDCOBASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.47, ALogP 4.32, HBA 9, HBD 3, PSA 143.74, QED 0.32
Compound (SMILES): O=C(O)C1(CN[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)CC1
InChIKey: KDVVGVIULMIHIH-UZLBHIALSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.47, ALogP 4.33, HBA 9, HBD 3, PSA 143.74, QED 0.31
Compound (SMILES): O=C(O)C1(CN[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)CCCCC1
InChIKey: DKKDFIYQYUPPSN-XXBNENTESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 584.55, ALogP 5.5, HBA 9, HBD 3, PSA 143.74, QED 0.25
Compound (SMILES): O=C(O)C1(CN[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)CCC1
InChIKey: GCPODNLBNUDMCM-UTKZUKDTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.5, ALogP 4.72, HBA 9, HBD 3, PSA 143.74, QED 0.29
Compound (SMILES): O=C(O)C1CCCN([C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1
InChIKey: HKMGIGALVDWQLN-KLKIPRAKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 556.5, ALogP 4.67, HBA 9, HBD 2, PSA 134.95, QED 0.36
Compound (SMILES): O=C(O)CCN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIKey: OMRKFJKDIIGSGA-QRWLVFNGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.43, ALogP 3.94, HBA 9, HBD 3, PSA 143.74, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@H]1N[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIKey: WPOYNTSEEVVZAO-UYCVCSCRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 570.52, ALogP 5.1, HBA 9, HBD 3, PSA 143.74, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1CCC[C@@H](N[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1
InChIKey: QBSRREIGENYGTO-NHCDEPBKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 570.52, ALogP 5.1, HBA 9, HBD 3, PSA 143.74, QED 0.29
Compound (SMILES): O=C(O)CN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIKey: CXDNPBDEFFQNRT-KUHUBIRLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 G) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, American Radiolabeled Chemicals) were added to the compound plates. Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto GF/B filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.41, ALogP 3.55, HBA 9, HBD 3, PSA 143.74, QED 0.36
Compound (SMILES): CCc1ncnc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1
InChIKey: NTFJEPLWCCMZBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.46, ALogP 3.88, HBA 5, HBD 1, PSA 88.48, QED 0.71
Compound (SMILES): Cc1ncnc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1
InChIKey: KZIMQQPJGWOZSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.43, ALogP 3.63, HBA 5, HBD 1, PSA 88.48, QED 0.71
Compound (SMILES): CCc1cc(-c2ncnc(CC)c2C#Cc2ccc(N)nc2)ccn1
InChIKey: ZWLKPZBIOVYSKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.41, ALogP 3.04, HBA 5, HBD 1, PSA 77.58, QED 0.75
Compound (SMILES): CCc1ncnc(-c2cc(C)nc(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: ITAPHKIBLBNPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.41, ALogP 3.09, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIKey: SLARSYPNIOMVRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.84, ALogP 2.84, HBA 5, HBD 2, PSA 93.79, QED 0.67
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1
InChIKey: SQJXTCFLMHRWSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.42, ALogP 2.53, HBA 5, HBD 1, PSA 85, QED 0.71
Compound (SMILES): Cc1ncnc(-c2ccccc2)c1C#Cc1ccc(N)nc1
InChIKey: XLORDGDRIZUVTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 286.34, ALogP 2.83, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIKey: HNYLNYTXRPDFRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.43, ALogP 2.23, HBA 6, HBD 1, PSA 98.83, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZSIMXZKGXNIYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.41, ALogP 2.67, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): Cc1ncnc(-c2cccc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: MDZQDTZKPGHJRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.42, ALogP 2.53, HBA 5, HBD 1, PSA 85, QED 0.71
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: OSBPEHXKXSVZIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.41, ALogP 2.67, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: RPWPQMUNPROZQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.86, ALogP 3.1, HBA 5, HBD 2, PSA 93.79, QED 0.67
Compound (SMILES): CCc1ncnc(-c2ccccc2)c1C#Cc1ccc(N)nc1
InChIKey: QLFWPUBGUJWRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 300.37, ALogP 3.08, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIKey: VVROYQRQITXYPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.46, ALogP 2.49, HBA 6, HBD 1, PSA 98.83, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: NNDCTVHJWFAGEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.43, ALogP 2.92, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: SWPWEUQKSNRYSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.43, ALogP 2.92, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(C)nc1
InChIKey: BYPMKOPZHIAVDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.87, ALogP 3.82, HBA 4, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(C)nc1
InChIKey: XIYLXGUWKRQALC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.47, ALogP 3.21, HBA 5, HBD 0, PSA 72.81, QED 0.66
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(C)nc1
InChIKey: IKXDAOOCMWHQNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.46, ALogP 3.51, HBA 4, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(C)nc1
InChIKey: PNUZCCBBXZBXAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.45, ALogP 3.65, HBA 4, HBD 0, PSA 58.98, QED 0.64
Compound (SMILES): Cc1cc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)ccn1
InChIKey: KPJFTLPJNGGGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.35, ALogP 2.53, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1
InChIKey: HONRWORJJSIFBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.32, ALogP 3.24, HBA 5, HBD 1, PSA 77.58, QED 0.68
Compound (SMILES): Cc1ncnc(-c2cnc3ccccc3c2)c1C#Cc1ccc(N)nc1
InChIKey: QWDMEZXGUVFKIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.39, ALogP 3.38, HBA 5, HBD 1, PSA 77.58, QED 0.54
Compound (SMILES): COc1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cn1
InChIKey: NRXOOSPAKAQFAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.35, ALogP 2.23, HBA 6, HBD 1, PSA 86.81, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cn1
InChIKey: QTMNAWOUZWEJCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.35, ALogP 2.53, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(N3CCCCC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: OIEUQCIIAJASQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.46, ALogP 3.21, HBA 6, HBD 1, PSA 80.82, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(C3CC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: DVUPZDDWFHCDSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.39, ALogP 3.1, HBA 5, HBD 1, PSA 77.58, QED 0.73