lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl Y253F mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 318.4 nM (pChEMBL 6.5)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/Abl Q252H mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR/Abl (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL phosphorylation in human K562 cells incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of ROS1-SLC34A2 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of ROS1/CD74 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as antiproliferative activity after 72 hrs by CellTiter 96 AQueous One solution
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as antiproliferative activity after 72 hrs by CellTiter 96 AQueous One solution
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 101.62 nM (pChEMBL 6.989999771118164)
Descriptors: MW 365.4, ALogP 2.22, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: ROS1-SDC4 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P31431
Assay: Inhibition of SDC4-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ROS1-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ROS1-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell viability incubated for 72 hrs by CellTiter 96 aqueous one solution assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of native EML4-ALK (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK T1151Tins mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152P mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK I1171N mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174C mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174V mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK V1180L mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1198F mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK D1203N mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206F mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK E1210K mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: IHYVCWMRZWUYDY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.41, ALogP 5.51, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: LAVCQCXXKFSGQN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.86, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: DSTHNGDWKODQRN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 213.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 372.4, ALogP 4.63, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIKey: XLMBXWNZLPFUQW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 41.02 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.47, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: XEXBRZPNVDDJRA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 43.27 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.41, ALogP 5.51, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIKey: QOHRZEWGDUREJV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.44, ALogP 4.5, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: TWCOARREJINKIL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.59, ALogP 4.24, HBA 6, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: JMHFJMQAYNDVED-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 453.55, ALogP 4.33, HBA 6, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: BFXBZGCCVBJKPX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.5, ALogP 4.74, HBA 6, HBD 1, PSA 77.63, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIKey: WRHJJVUSHYOUBB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.56, ALogP 5.34, HBA 5, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: OMVOXDNRIIIPHG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 26.58 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.62, ALogP 4.63, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: ASJUWXZPJDVCQZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.55, ALogP 5.09, HBA 5, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-n4cc(-c5cccnc5)cn4)c3)cc2)CC1
InChIKey: SUNRRXUOOBKXTB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.62, ALogP 4.63, HBA 6, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: DQXHCIXMRVKNKN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 175.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 496.62, ALogP 3.6, HBA 7, HBD 2, PSA 86.52, QED 0.39
Compound (SMILES): NC[C@@H](F)CP(=O)(O)O
InChIKey: RXCPDPLWAQULQX-GSVOUGTGSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human recombinant GABA-B receptor
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 157.08, ALogP -0.54, HBA 2, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: DLPIYBKBHMZCJI-WBVHZDCISA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): CN1CCC(c2cc3c(-c4cccc(NCC5CCOC(C)(C)C5)n4)ccnc3[nH]2)CC1
InChIKey: VCCUGUXDENKLRE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.6, ALogP 5.05, HBA 5, HBD 2, PSA 66.07, QED 0.59
Compound (SMILES): CN1CCC(c2cc3c(-c4cccc(NCc5cccc(Cl)c5)n4)ccnc3[nH]2)CC1
InChIKey: MQWRXIFGIPESEO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.97, ALogP 5.7, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN3C(C)=O)cc12
InChIKey: KEEQEQWRCBFXKG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.4, ALogP 4.06, HBA 3, HBD 1, PSA 58.22, QED 0.77
Compound (SMILES): c1ccc(SCCNc2cccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1
InChIKey: MELQQGZRLXAIAJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.59, ALogP 5.3, HBA 5, HBD 3, PSA 65.63, QED 0.27