lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C#N)ccc5n4C)c3)cc2C1
InChIKey: AHTDMXIGTVDZKO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 477.57, ALogP 4.22, HBA 5, HBD 2, PSA 90.16, QED 0.45
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIKey: KWVVEWJANINBMW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 497.62, ALogP 4.68, HBA 6, HBD 2, PSA 87.22, QED 0.4
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C(N)=O)ccc5n4C)c3)cc2C1
InChIKey: LBLGDMAVZULPLZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 12.25 nM (pChEMBL 7.909999847412109)
Descriptors: MW 495.58, ALogP 3.45, HBA 5, HBD 3, PSA 109.46, QED 0.38
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1
InChIKey: SMAHIGCEYQYKLG-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.6, ALogP 3.26, HBA 8, HBD 2, PSA 115.42, QED 0.42
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)cc2C1
InChIKey: BFQFDZIJSLKXEJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 466.55, ALogP 3.64, HBA 5, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)cc2C1
InChIKey: KSSUCEGOJKECCV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 549.6, ALogP 3.07, HBA 10, HBD 3, PSA 157.09, QED 0.28
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C#N)ccc5n4C)c3)sc2C1
InChIKey: RXDSUWFOWGSNNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.59, ALogP 3.68, HBA 7, HBD 2, PSA 103.05, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)nnn1-c1nonc1N
InChIKey: VAJCALNJRBTIDL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.52, ALogP 1.71, HBA 10, HBD 3, PSA 157.09, QED 0.37
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1
InChIKey: FDFPXMUSBROKPG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 476.58, ALogP 4.92, HBA 4, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)cc2)ccn1
InChIKey: RCTFSXDTLDQHHY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 497.62, ALogP 4.68, HBA 6, HBD 2, PSA 87.22, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)nnn1-c1nonc1N
InChIKey: FDEKRIOOXHDCGL-KRWDZBQOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 564.63, ALogP 1.37, HBA 13, HBD 3, PSA 179.21, QED 0.3
Compound (SMILES): Cc1cc(-c2ncc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)ccn1
InChIKey: YHCZHQJPMPRPBP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.64, ALogP 4.14, HBA 8, HBD 2, PSA 100.11, QED 0.41
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cc[nH]n5)cc4)c3)cc2C1
InChIKey: FBSCUSKJRVLCRZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 465.56, ALogP 4.25, HBA 4, HBD 3, PSA 90.12, QED 0.4
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cncn5)cc4)c3)cc2C1
InChIKey: NJBCVYMNGNQKBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.55, ALogP 3.44, HBA 6, HBD 2, PSA 92.15, QED 0.45
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cnco5)c4)c3)cc2C1
InChIKey: CYYYWAUIIQAJMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 466.54, ALogP 4.51, HBA 5, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cnc(-c5cccnc5)s4)c3)cc2C1
InChIKey: UUZLPOBLVNIJLN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): Cc1nccn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1
InChIKey: QQCPCUKIYGQDOW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.58, ALogP 4.35, HBA 5, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)N4CCc5c(C#N)cccc54)c3)cc2C1
InChIKey: DPYQBASTYQLBBZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 465.56, ALogP 4.07, HBA 4, HBD 2, PSA 88.47, QED 0.61
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4nc(-c5cccnc5)cs4)c3)cc2C1
InChIKey: SIFJGMXGYLZMGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1NC(C)=O
InChIKey: PKPZITUQXLANSE-IFUIUTNGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 397.38, ALogP -4.6, HBA 11, HBD 7, PSA 187.4, QED 0.23
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4ccccc4F)nn3)C2O)C(O)[C@@H](n2cc(-c3ccccc3F)nn2)[C@H]1O
InChIKey: BJVVNEYHVCHMBX-NJCBQTTNSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4cccc(F)c4)nn3)C2O)C(O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: GYMSENSBXRRSEL-NJCBQTTNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4ccc(F)cc4)nn3)C2O)C(O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O
InChIKey: PHMDVGRUYRUJHJ-NJCBQTTNSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): OCC1O[C@@H](S[C@@H]2CCCC(n3cc(-c4ccsc4)nn3)C2O)C(O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: BNDLDBUKZQZARD-GAIITQPDSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 576.73, ALogP 2.19, HBA 14, HBD 4, PSA 151.57, QED 0.26
Compound (SMILES): CCCNC(=O)c1cn(C2CCC[C@@H](S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(C(=O)NCCC)nn4)C3O)C2O)nn1
InChIKey: HOCKNOZRJGVLIN-ZMVIDKHCSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.68, ALogP -0.98, HBA 14, HBD 6, PSA 209.77, QED 0.19
Compound (SMILES): O=C(NC1CCC[C@@H](S[C@@H]2OC(CO)[C@H](O)[C@H](NC(=O)c3ccc(Cl)cc3)C2O)C1O)c1ccc(Cl)cc1
InChIKey: FWEAKYCEWGSVGJ-MHHBLQDPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Fluorescence Polarization-Based Assay: Compounds 7, 15-19, and 22 were evaluated for their efficiency in inhibiting galectin-1 and galectin-3 in a known fluorescence polarization-based assay (Sörme et al., 2003a, 2004). All compounds were potent inhibitors of galectin-1 and galectin-3 with dissociation constant in the low μM or nM range. This evidences that a properly structured cyclohexane can mimic the subsite D-binding saccharide moiety, e.g. N-acetylglucosamine in the disaccharide N-acetyllactosamine.
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.51, ALogP 1.98, HBA 8, HBD 6, PSA 148.35, QED 0.29
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: QVPZORXMLIMRNH-WMLDXEAASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.78, ALogP 3.02, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: AVJOFNVVARWCHZ-SUMWQHHRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.23, ALogP 3.68, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: FKVYNLQDLMIRRO-SUMWQHHRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.32, ALogP 2.65, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: NTRJCURAORAYRG-MAUKXSAKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 394.35, ALogP 2.68, HBA 6, HBD 2, PSA 98.83, QED 0.81
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: WGZWTJFBCUJEDS-SUMWQHHRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.77, ALogP 3.16, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: PUZPTNAELKFHSA-SUMWQHHRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.78, ALogP 4.04, HBA 5, HBD 2, PSA 89.6, QED 0.69
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: IJKRHLSQOCWFJH-KBXCAEBGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.34, ALogP 3.31, HBA 5, HBD 2, PSA 89.6, QED 0.78
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#CC4CC4)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: JIXCAGUAYBCKGM-SIKLNZKXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.42, ALogP 3.13, HBA 5, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: BJYCZMRWVCPZKH-SUMWQHHRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.33, ALogP 2.7, HBA 6, HBD 2, PSA 102.49, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCC4CC4)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: PSZVESJICQKTRE-OXJNMPFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.42, ALogP 2.56, HBA 7, HBD 2, PSA 111.72, QED 0.75
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: LUQWHFMXIMHIHJ-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.36, ALogP 3.31, HBA 6, HBD 2, PSA 98.83, QED 0.69
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: FKDTZPRHWANBCA-WMLDXEAASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.33, ALogP 2.51, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C4CC4)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: WTSAKQHAGKRFAQ-FXAWDEMLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.4, ALogP 3.25, HBA 5, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(Cl)s3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: VVDUWXONJNQSOT-XHDPSFHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.81, ALogP 3.09, HBA 6, HBD 2, PSA 89.6, QED 0.85