lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Cc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: AOLMNCAPVYTEHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.87, HBA 6, HBD 0, PSA 70.81, QED 0.39
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: UVKUGRYASPQHSZ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.45, ALogP 2.99, HBA 7, HBD 1, PSA 80.66, QED 0.74
Compound (SMILES): COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1
InChIKey: JLUXIHDOQQZMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCC)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: QQUBPZJTKFYGDA-MBFQCZQTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 901.21, ALogP 7.36, HBA 6, HBD 4, PSA 157.02, QED 0.07
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)s2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BBOBADTXJWYQNM-BDJQJBLGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 915.13, ALogP 5.81, HBA 7, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: GMGNEQNIJZNIMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.51, ALogP 2.5, HBA 9, HBD 2, PSA 99.41, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CN(C[C@H](C)O)CC2
InChIKey: HABSDVBVXAIOBF-HNNXBMFYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 364.51, ALogP 4.52, HBA 4, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
InChIKey: ZUCAWWSJZRVUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: RVQICFTWLVQMGD-ATQCJDTDSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 600.78, ALogP 5.62, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(N)=O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: JOBWDKPNGJKGRV-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 631.86, ALogP 4.94, HBA 7, HBD 3, PSA 109.16, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): CCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IEJYZRBPCUHCNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 449.58, ALogP 2.28, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: XMRMYIYEEWALOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP by ethidium bromide staining based analysis
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 455.32, ALogP 4.03, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
InChIKey: ZUCAWWSJZRVUAX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: CBARNMHMGRVVLO-SRQXXRKNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.47, ALogP 3.99, HBA 7, HBD 4, PSA 110.99, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): CCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IEJYZRBPCUHCNN-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 449.58, ALogP 2.28, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: XMRMYIYEEWALOZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 decatenation incubated for 30 mins in presence of ATP by ethidium bromide staining based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.32, ALogP 4.03, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/CyclinD1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): CCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IEJYZRBPCUHCNN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 449.58, ALogP 2.28, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: XMRMYIYEEWALOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Pseudomonas aeruginosa
UniProt: P48372
Assay: Inhibition of Pseudomonas aeruginosa DNA gyrase supercoiling incubated for 30 mins in presence of ATP by ethidium bromide staining based analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.32, ALogP 4.03, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/CyclinD1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4524 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: AMINIFOLNFYOOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
InChIKey: ZUCAWWSJZRVUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cn1nccc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: ZWHCMVXQPVCTBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(F)ccc3O)nc(NC3CCC(N)CC3)nc21
InChIKey: FIEZHJILRSLNJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.5, ALogP 3.55, HBA 8, HBD 4, PSA 113.91, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: GMGNEQNIJZNIMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.51, ALogP 2.5, HBA 9, HBD 2, PSA 99.41, QED 0.66
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4524 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCOCC1
InChIKey: OVXMNDOTMGIEPI-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 618.93, ALogP 6.52, HBA 6, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: BEEVZOWEVHDEIF-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.82, ALogP 3.18, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: WCAILBPALGCSKN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.48, ALogP 2.74, HBA 5, HBD 4, PSA 124.2, QED 0.34
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: NLQMYJNMIRZFMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.63, ALogP 6.55, HBA 4, HBD 4, PSA 95.25, QED 0.17
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](OC(=O)[C@@H](N)C(C)C)C3)s2)c1
InChIKey: ZXGFBOQRYPHUER-OSNOJXMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 603.83, ALogP 5.14, HBA 8, HBD 5, PSA 117.51, QED 0.18
Compound (SMILES): Cc1ccc(CC(CNC(=O)N(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: VARRXCSBGFHVHZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.61, ALogP 4.64, HBA 4, HBD 2, PSA 66.05, QED 0.42
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(C(F)(F)F)ncn3)cc1-2)C(N)=O
InChIKey: ZGWHVLJZKCUFLJ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 415.37, ALogP 3.97, HBA 5, HBD 1, PSA 87.33, QED 0.7
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccccn2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: XBJUMPJVTSTSON-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 503.65, ALogP 5.13, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2[C@@H]1CCN(c2c(F)cccc2F)C1
InChIKey: ZDIDHWPKMWDFJQ-QGZVFWFLSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.47, ALogP 5.61, HBA 5, HBD 0, PSA 39.4, QED 0.33
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)c1cc2ccccc2[nH]1
InChIKey: WWEGTMZWWHKMGY-ZQIUZPCESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.43, ALogP 1.23, HBA 4, HBD 3, PSA 111.37, QED 0.6
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIKey: RTXJYYJEYLZZLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 5.5, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4(C)CC4)ncnc3c12
InChIKey: VGAQYUDIXQSMRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.81, ALogP 4.17, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCOc1ccccc1-c1nnc(C(=O)NC/C=C/S(C)(=O)=O)o1
InChIKey: RVYKCXMGQUFEQX-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.38, ALogP 1.42, HBA 7, HBD 1, PSA 111.39, QED 0.8
Compound (SMILES): O=C(NC1CCCC1)C(=O)[C@H](CC1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIKey: ICGMMLTUQDVAST-ARRBWNDNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease extracted from Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate by FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 639.72, ALogP 1.88, HBA 6, HBD 4, PSA 153.78, QED 0.27
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: IKFWZENRPDGHAA-KRLOPTFASA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 359.55, ALogP 2.49, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)n[nH]1
InChIKey: BCOGTWRAWDRSOP-VMPCVLLUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.15, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2)cc1
InChIKey: LCQBLSPKBSDGCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.43, HBA 3, HBD 3, PSA 68.36, QED 0.35
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCCC(=O)N1CCOCC1
InChIKey: RHHKTAXPCSWAMD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4916 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.64, ALogP 4.35, HBA 7, HBD 2, PSA 93.03, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3Cl)c3ccccc32)s1
InChIKey: UYYSKRILFKTEBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.84, ALogP 5.27, HBA 4, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)C2CC2)n[nH]1
InChIKey: QDJVHTQHUZOUGV-VZUCSPMQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.45, ALogP 2.3, HBA 5, HBD 2, PSA 101.15, QED 0.74
Compound (SMILES): CCOc1cc(CN2CCC(C)(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: HOGWSZVKPFNIFM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 534.63, ALogP 6.23, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)c2n1
InChIKey: HQLDXDBEEUNECL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.51, ALogP 5.26, HBA 8, HBD 0, PSA 95.68, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IWYAYOQVGFLLKA-XDUPXPPMSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 801.03, ALogP 3.83, HBA 13, HBD 6, PSA 193.19, QED 0.17
Compound (SMILES): C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2cscn2)C(=O)N1C
InChIKey: INPLDSAPSDBLLW-OXDQBNBYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1184.83
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2cccc(C(=O)NO)c2)cc1
InChIKey: XHFDRGGRJVUQHX-SXGWCWSVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.39, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(N)cc3)nc3ccccc23)cc1
InChIKey: MHFKWIUILXZXMU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.45, ALogP 4.69, HBA 5, HBD 2, PSA 67.07, QED 0.52
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N5CCN(C)CC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: HZRIHZUFAKGRMG-LJQANCHMSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 595.53, ALogP 4.96, HBA 7, HBD 1, PSA 93.72, QED 0.35
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(NC(=O)Nc2ccccc2)[nH]n1
InChIKey: MPDMBRQGPYUJLV-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.4, ALogP 1.34, HBA 5, HBD 4, PSA 133.05, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BSCAAIVJKYWIHO-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 620.79, ALogP 5.93, HBA 9, HBD 3, PSA 136.47, QED 0.22
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HRNCAURKFSIKEL-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.59, ALogP 3.5, HBA 5, HBD 4, PSA 108.72, QED 0.35
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: QBMOFVMIJKFHPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 4.49, HBA 5, HBD 2, PSA 83.85, QED 0.35
Compound (SMILES): CCOc1cc(Cl)cnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)c(C)n2c1
InChIKey: DZHYRXNZTLRCSU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using 13C-oleoyl-CoA as substrate by measuring [13C]18-triolein production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.99, ALogP 3.58, HBA 8, HBD 1, PSA 111.89, QED 0.56
Compound (SMILES): CCc1[nH]c2ccccc2c1CCN1CCC[C@H](CC)C1
InChIKey: IPGCFOJDVQPHFH-HNNXBMFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OC(C)c1ccc(C)cc1.N.N
InChIKey: HKOTZOOHUSCMBE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.29, ALogP 5.45, HBA 3, HBD 2, PSA 87.07, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: ABUMYJOVRKFPTN-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.66, ALogP 3.85, HBA 8, HBD 1, PSA 65.99, QED 0.53
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)C2c2ccc(C)cc2)cc1
InChIKey: WHZKHECMQZSJAH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 2.57, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): O=C(CS)Nc1ccc(CN2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: LFBNMKMCFJRUMG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4293 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.6, ALogP 5.12, HBA 4, HBD 2, PSA 37.27, QED 0.41
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cnc2ncccn12
InChIKey: JSBDNTSHORGKPO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.84, ALogP 2.02, HBA 6, HBD 0, PSA 70.81, QED 0.64
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C[n+]3ccccc3C2C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QJKQDAKMOLOLGR-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.89, ALogP 3.97, HBA 2, HBD 1, PSA 53.29, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)cc2F)n1
InChIKey: ICLRJFPOUNDJLL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C(N1CCC(N2C(=S)[C@H](c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: RGXBBJWJUOSTTR-FGZHOGPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 3.75, HBA 7, HBD 0, PSA 72.72, QED 0.53