lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3ccnnc3)cccc12
InChIKey: OASLPDKMYRJPOZ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.45, ALogP 4.26, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1[C@H](O)C[C@H]2c1ccc(F)cc1
InChIKey: CWCGYEXUHVQRDM-PKOBYXMFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.5, ALogP 3.87, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MNZZYCDJPVZENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.69, ALogP 5.01, HBA 10, HBD 1, PSA 85.92, QED 0.35
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncc(F)cc12
InChIKey: LLSJRAHSGMMPEM-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.41, ALogP 2.89, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): CC1(C)CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(C)cc12
InChIKey: WKOBYQUPHFBDOX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CC[C@H]3Oc2cc(F)cc(Cl)c2)cnn1
InChIKey: OLLCSNPRGPMBHT-QWUQOBSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.95, ALogP 3.72, HBA 9, HBD 1, PSA 90.22, QED 0.56
Compound (SMILES): CCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12
InChIKey: FONXNBNZXHPFSE-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.56, ALogP 3.02, HBA 7, HBD 3, PSA 123.56, QED 0.54
Compound (SMILES): N#C[C@@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: BMWZZHHECRWIQA-HOCLYGCPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 483.5, ALogP 3.79, HBA 6, HBD 3, PSA 109.73, QED 0.52
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4[nH]cnc4c3)ccc12
InChIKey: OOOSVTAESCWYNL-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 477.49, ALogP 5.35, HBA 5, HBD 4, PSA 94.31, QED 0.28
Compound (SMILES): COc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: ZANQQJNKVAGSIZ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.4, ALogP 2.8, HBA 5, HBD 3, PSA 74.86, QED 0.69
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNCC[C@H]4F)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: BQKZGCZHNVVSGG-GDBMZVCRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 404.37, ALogP 3.63, HBA 5, HBD 3, PSA 89.42, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: KJXFLZZKFSETJZ-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.52, ALogP 5.87, HBA 5, HBD 3, PSA 74.86, QED 0.32
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(F)c(C#N)ccc12
InChIKey: RLCIJBBCQMAZFS-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.43, ALogP 3.36, HBA 5, HBD 3, PSA 89.42, QED 0.66
Compound (SMILES): CS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: DGAWYBIEBJUVHR-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 464.47, ALogP 3.08, HBA 7, HBD 3, PSA 123.56, QED 0.54
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-n3ccnc3)ccc12
InChIKey: ZQTYCYKZVIURPR-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 3.99, HBA 6, HBD 3, PSA 83.45, QED 0.46
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: LHILHRWGUUNTDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.69, ALogP 4.25, HBA 11, HBD 1, PSA 95.15, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1nc(N[C@H]2CCCNC2)ncc1Cl
InChIKey: NOHFWDPNSURDSS-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.75, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: DHEWVDNFHCVYGN-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CSc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(C#N)ccc12
InChIKey: MBUFHYIDRFQNFX-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 364.48, ALogP 3.38, HBA 6, HBD 3, PSA 89.42, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: BLKUOTRWYXGTQI-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.18, HBA 6, HBD 3, PSA 130.31, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: DKIOTQWXLYOBOF-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1OC
InChIKey: YQKZZMRZIVDLDV-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: OCDGUPGJTXDKQV-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.92, ALogP 4.12, HBA 5, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: RVHAEPLNTRENOO-PQCQUMGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 3.35, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: MDWXBDBPZSJTHQ-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.46, ALogP 2.16, HBA 6, HBD 3, PSA 120.08, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: NLZHDSMHJXZJTG-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: OAQWDUAHNWCUMD-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 2.78, HBA 6, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: BLKUOTRWYXGTQI-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.47, ALogP 2.18, HBA 6, HBD 3, PSA 130.31, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: DKIOTQWXLYOBOF-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1OC
InChIKey: YQKZZMRZIVDLDV-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: OCDGUPGJTXDKQV-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 435.92, ALogP 4.12, HBA 5, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: RVHAEPLNTRENOO-PQCQUMGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.6, ALogP 3.35, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: MDWXBDBPZSJTHQ-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 418.46, ALogP 2.16, HBA 6, HBD 3, PSA 120.08, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: NLZHDSMHJXZJTG-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: OAQWDUAHNWCUMD-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.52, ALogP 2.78, HBA 6, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1[C@H](O)C[C@H]2c1ccc(F)cc1
InChIKey: CWCGYEXUHVQRDM-PKOBYXMFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.5, ALogP 3.87, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MNZZYCDJPVZENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.69, ALogP 5.01, HBA 10, HBD 1, PSA 85.92, QED 0.35
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CC[C@H]3Oc2cc(F)cc(Cl)c2)cnn1
InChIKey: OLLCSNPRGPMBHT-QWUQOBSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.95, ALogP 3.72, HBA 9, HBD 1, PSA 90.22, QED 0.56
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: LHILHRWGUUNTDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.69, ALogP 4.25, HBA 11, HBD 1, PSA 95.15, QED 0.34
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1[C@H](O)C[C@H]2c1ccc(F)cc1
InChIKey: CWCGYEXUHVQRDM-PKOBYXMFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.5, ALogP 3.87, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MNZZYCDJPVZENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.69, ALogP 5.01, HBA 10, HBD 1, PSA 85.92, QED 0.35
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CC[C@H]3Oc2cc(F)cc(Cl)c2)cnn1
InChIKey: OLLCSNPRGPMBHT-QWUQOBSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.95, ALogP 3.72, HBA 9, HBD 1, PSA 90.22, QED 0.56
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: LHILHRWGUUNTDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.69, ALogP 4.25, HBA 11, HBD 1, PSA 95.15, QED 0.34
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1[C@H](O)C[C@H]2c1ccc(F)cc1
InChIKey: CWCGYEXUHVQRDM-PKOBYXMFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.5, ALogP 3.87, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MNZZYCDJPVZENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.69, ALogP 5.01, HBA 10, HBD 1, PSA 85.92, QED 0.35
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CC[C@H]3Oc2cc(F)cc(Cl)c2)cnn1
InChIKey: OLLCSNPRGPMBHT-QWUQOBSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.95, ALogP 3.72, HBA 9, HBD 1, PSA 90.22, QED 0.56
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: LHILHRWGUUNTDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.69, ALogP 4.25, HBA 11, HBD 1, PSA 95.15, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)(C)C)C(C)C
InChIKey: FNSWFBIRYBNLPJ-POGHTSQBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2392.84
Compound (SMILES): O=C1CC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
InChIKey: NSOHSQDNWATGPD-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.2, ALogP -0.39, HBA 6, HBD 1, PSA 126.69, QED 0.45
Compound (SMILES): Cl.Cl.NCc1ncc(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2)s1
InChIKey: OVUAKZGESJJWSB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.24, ALogP 1.9, HBA 6, HBD 2, PSA 110.35, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1
InChIKey: QYDVCXAKJNGONO-ONGXEEELSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 293.27, ALogP 1.86, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: OLUIHIBCEWNDET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cn1)c1cc2cc(Br)ccc2[nH]1
InChIKey: CTVIAQGHCLSTLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.33, ALogP 4.61, HBA 3, HBD 2, PSA 74.85, QED 0.46
Compound (SMILES): O=C(CCCCn1ccnc1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: HEZMIBYFHMDJNE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.53, ALogP 3.01, HBA 6, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cccc(F)c2)c2ccccc12
InChIKey: BAHVZSLMBUFLRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.56, ALogP 6.97, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n(C2CCCCC2)n1
InChIKey: BLTLZUGICACQHK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3nsnc3C)CC2)CC1
InChIKey: ANZNJWTUNQHDDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.55, ALogP 3.49, HBA 7, HBD 0, PSA 54.38, QED 0.8
Compound (SMILES): Nc1ncc(-c2ccncc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: AJIYLBWIEPSBGO-BHGWPJFGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.41, ALogP 3.22, HBA 6, HBD 2, PSA 106.15, QED 0.68
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PIPLWNRIBPSIPH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.38, ALogP 1.41, HBA 5, HBD 2, PSA 98.65, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CNC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: HVEHXIPAOUDSBK-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.73, ALogP 7.52, HBA 3, HBD 2, PSA 24.06, QED 0.41
Compound (SMILES): O=C(C1CCN(c2ccccn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: HSVTYNXDZSJJGW-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.42, ALogP 3.26, HBA 4, HBD 0, PSA 48.8, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(C2CCCN2CCc2c(-c3cccnc3)nn3ccccc23)cc1)NO
InChIKey: CMVSWHGZEYGVPQ-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of GST-tagged HDAC1 (unknown origin) expressed in insect cells using poly (Glu, Tyr) 4:1 as substrate measured after 15 mins in presence of [gamma-33P]ATP by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.55, ALogP 4.29, HBA 6, HBD 2, PSA 82.76, QED 0.25
Compound (SMILES): CN1CCN(c2cncc(NC(=O)[C@@H]3CCCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)CC1
InChIKey: AOEUSTCFTCNXFX-UXHICEINSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by fluorescence detection assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.62, ALogP 0.71, HBA 9, HBD 3, PSA 134.24, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)n1
InChIKey: DGQDEWPJNOGMJL-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ccccn12)Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: XDWIRDRPSDHKIT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: TrkA Receptor : TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells are express TrkA receptor as a fusion with the weakly complementing fragment of B-galactosidase, which DiscoverX calls Prolink (PK); additionally, Shc1 is fused with a larger fragment, which is called Enzyme Acceptor (EA). Activation of the TrkA receptor, upon NGF addition, results in the kinase domain being phosphorylated, resulting in subsequent recruitment of Shc1-EA protein. That recruitment results in an active B-galactosidase enzyme that is detected by addition of a chemiluminescent substrate.All reagents were purchased from DiscoverX, except for the receptor agonists (NGF, BDNF, NT3) which were purchased from Peprotech. Cells were expanded and frozen into cryovials (TrkA p75 @ passage 13, 1.5×10^7 cells/vial; TrkC p75 @ passage 11, 1.5×10^7 cells/vial in InVitrogen Recovery Cell Freezing media), and stored in the vapor phase of liquid nitrogen, and thawed immediately before use. Thawed cells were added to a 384-well plate (BD Falcon 384-well white/clear, TC surface 120 uL assay plates (353963), 20 uL of 0.375e6 cells/mL=>7500 cells/well), and allowed to incubate overnight. Compound (10 mM starting dose: 202.5 nL compound yielding 0.81% DMSO final in total assay volume and starting doses 81 uM) was added the following morning and allowed to incubate on cells for 1 hour. Then, 5 uL EC80 of agonist (NGF for TrkA; BDNF for TrkB; NT3 for TrkC) was added and allowed to incubate for 3 hours at room temperature. DiscoverX PathHunter detection reagent is added (12 uL to plate and components diluted in parts as per kit instructions) and the plate is further incubated for 1 hour in the dark. The plate is read via luminescence on the Perkin Elmer Envision.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.5, ALogP 5.96, HBA 5, HBD 2, PSA 75.73, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: KLBGSRAKNYIVRL-QODRLQJVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2657.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KEXWSHQLPIJQAA-DEUZVQJMSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2017.35
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3cc[nH]n3)cc1)C2=O
InChIKey: OJEANNBBGKRSTG-YBEGLDIGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 331.33, ALogP 2.79, HBA 4, HBD 2, PSA 98.07, QED 0.72
Compound (SMILES): CCOC(=O)NCCCCCC(=O)Nc1ccccc1
InChIKey: NBVUOLBOXCUHLW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.35, ALogP 2.93, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): C[C@H](C[C@H]1CCCN(C)C1=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RMGSPNCVNICDCX-NELWDGDQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.67, ALogP 5.82, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
InChIKey: VAOAZDOIIIEPGZ-JCYZGBPUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by Cornish-Bowden plot analysis
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 1576.88
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cnn(-c3ccccc3)c2C)c(=O)[nH]1
InChIKey: LLWAEAQGDHLXKV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using core histone as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 336.4, ALogP 2.42, HBA 4, HBD 2, PSA 79.78, QED 0.77
Compound (SMILES): OCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIKey: YKTXLNJRBKYBTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 481.6, ALogP 2.67, HBA 10, HBD 4, PSA 120.59, QED 0.32
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(I)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GDKPDNHXUQZPOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.159 nM (pChEMBL 9.800000190734863)
Descriptors: MW 620.47, ALogP 2.61, HBA 7, HBD 2, PSA 124.16, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: OQNRYQMRIGYPGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): O=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: IUQBJPLGIIVXFD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 3 hrs and measured after 35 mins by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 442.54, ALogP 4.56, HBA 6, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): CC[C@](O)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@](O)(CC)c3ccccc3)s2)s1)c1ccccc1
InChIKey: OLJCRCQTPILEMB-VSGBNLITSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 10 mM glutamine as substrate preincubated for 60 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 580.74, ALogP 4.43, HBA 10, HBD 4, PSA 150.22, QED 0.17
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: YBYDTCHBESPUCE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 551.87 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.39, ALogP 5.11, HBA 7, HBD 0, PSA 62.46, QED 0.24
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccc(-c4ccccc4)cc3)ccc(O)c2[nH]1
InChIKey: OLKAFTZNOGTZBI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.51, ALogP 4.16, HBA 4, HBD 4, PSA 85.35, QED 0.33
Compound (SMILES): COc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12
InChIKey: NTQTUCAAZNOLPM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from wild type human STING by filtration binding assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.84, ALogP 4.2, HBA 4, HBD 1, PSA 68.53, QED 0.7