lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (108 to 1044 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4Kbeta (1 to 828 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 (282 to 879 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: KXVIRBDVITZEPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 206.21, ALogP -0.75, HBA 6, HBD 4, PSA 131.52, QED 0.36
Compound (SMILES): CCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AZIONTCNMPXWLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 234.27, ALogP 0.12, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: FFFBLOKFGMOYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.27, ALogP 0.29, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QVRDHSBJQFKSRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 248.29, ALogP 0.37, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): CCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QWMHGUQVUMPWQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 220.24, ALogP -0.27, HBA 6, HBD 4, PSA 131.52, QED 0.41
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CC(F)(F)F
InChIKey: FBGITNMATNXWPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.21, ALogP 0.28, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCO
InChIKey: RQLXVZVUCTVUTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.24, ALogP -1.29, HBA 7, HBD 5, PSA 151.75, QED 0.33
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCN
InChIKey: LLXFRSWPKMGMGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.25, ALogP -1.33, HBA 7, HBD 5, PSA 157.54, QED 0.33
Compound (SMILES): [N-]=[N+]=NCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AQRJWLZVYNLHSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 261.25, ALogP 0.02, HBA 7, HBD 4, PSA 180.28, QED 0.2
Compound (SMILES): Cn1cnc2c(NC(=N)N)ncnc21
InChIKey: NECSZQJTCBFYIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.2, ALogP -0.33, HBA 5, HBD 3, PSA 105.5, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(N)nc(N)nc21
InChIKey: GHWBEQGSJDSRJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 192.23, ALogP 0.57, HBA 6, HBD 2, PSA 95.64, QED 0.69
Compound (SMILES): CCn1cnc2c(N)nc(N)nc21
InChIKey: FDBDETBIRVYJIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.2, ALogP 0.01, HBA 6, HBD 2, PSA 95.64, QED 0.64
Compound (SMILES): CN(C)c1nc(N)nc2c1ncn2CCN=[N+]=[N-]
InChIKey: BTIZUQOCTJSNPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.27, ALogP 0.78, HBA 7, HBD 1, PSA 121.62, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCO)nc21
InChIKey: HJEIDUSHVZUKTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 278.32, ALogP 0.12, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCO)nc21
InChIKey: UCVJJUUVYWUKLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 292.35, ALogP 0.51, HBA 7, HBD 5, PSA 137.76, QED 0.3
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCCCCO)nc21
InChIKey: HWHOHSMCVZSDRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.43, ALogP 1.68, HBA 7, HBD 5, PSA 137.76, QED 0.27
Compound (SMILES): CC[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NC3CC3)nc21
InChIKey: AOFAENYLJJMMGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.33, ALogP 1.29, HBA 6, HBD 4, PSA 117.53, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin E (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1382.76
Compound (SMILES): Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: KXVIRBDVITZEPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 206.21, ALogP -0.75, HBA 6, HBD 4, PSA 131.52, QED 0.36
Compound (SMILES): CCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AZIONTCNMPXWLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 234.27, ALogP 0.12, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: FFFBLOKFGMOYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 234.27, ALogP 0.29, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QVRDHSBJQFKSRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 0.37, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): CCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QWMHGUQVUMPWQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.24, ALogP -0.27, HBA 6, HBD 4, PSA 131.52, QED 0.41
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CC(F)(F)F
InChIKey: FBGITNMATNXWPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.21, ALogP 0.28, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCO
InChIKey: RQLXVZVUCTVUTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.24, ALogP -1.29, HBA 7, HBD 5, PSA 151.75, QED 0.33
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phosphorylation at Ser235/236 after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCN
InChIKey: LLXFRSWPKMGMGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.25, ALogP -1.33, HBA 7, HBD 5, PSA 157.54, QED 0.33
Compound (SMILES): [N-]=[N+]=NCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AQRJWLZVYNLHSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.25, ALogP 0.02, HBA 7, HBD 4, PSA 180.28, QED 0.2
Compound (SMILES): Cn1cnc2c(NC(=N)N)ncnc21
InChIKey: NECSZQJTCBFYIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.2, ALogP -0.33, HBA 5, HBD 3, PSA 105.5, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(N)nc(N)nc21
InChIKey: GHWBEQGSJDSRJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 192.23, ALogP 0.57, HBA 6, HBD 2, PSA 95.64, QED 0.69
Compound (SMILES): CCn1cnc2c(N)nc(N)nc21
InChIKey: FDBDETBIRVYJIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 178.2, ALogP 0.01, HBA 6, HBD 2, PSA 95.64, QED 0.64
Compound (SMILES): CN(C)c1nc(N)nc2c1ncn2CCN=[N+]=[N-]
InChIKey: BTIZUQOCTJSNPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.27, ALogP 0.78, HBA 7, HBD 1, PSA 121.62, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCO)nc21
InChIKey: HJEIDUSHVZUKTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 278.32, ALogP 0.12, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCO)nc21
InChIKey: UCVJJUUVYWUKLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.35, ALogP 0.51, HBA 7, HBD 5, PSA 137.76, QED 0.3
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NCCCCCCO)nc21
InChIKey: HWHOHSMCVZSDRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.43, ALogP 1.68, HBA 7, HBD 5, PSA 137.76, QED 0.27
Compound (SMILES): CC[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: OJNJHTYAWHGSHZ-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 306.37, ALogP 0.83, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: LSLSNRQKKSMLCT-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.37, ALogP 0.9, HBA 7, HBD 5, PSA 137.76, QED 0.39
Compound (SMILES): CC(C)[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: VRCMJANXTXVIJP-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.4, ALogP 1.07, HBA 7, HBD 4, PSA 140.75, QED 0.46
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1
InChIKey: ZSUORGHLMRHFOA-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.4, ALogP 1.14, HBA 7, HBD 5, PSA 137.76, QED 0.4
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(NC3CC3)nc21
InChIKey: AOFAENYLJJMMGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 274.33, ALogP 1.29, HBA 6, HBD 4, PSA 117.53, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-VIFPVBQESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(OC[C@H]3CCCN3)nc21
InChIKey: KGKVLKDXPJRNHF-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 318.39, ALogP 0.84, HBA 7, HBD 4, PSA 126.76, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@@H]3CO)nc21
InChIKey: UVVVCERSUBEYNO-SECBINFHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 318.39, ALogP 0.67, HBA 7, HBD 4, PSA 128.97, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.555 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.402 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1382.76
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1382.76
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phosphorylation at Ser235/236 after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1409.78