lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1
InChIKey: GXCOUFPTCZUTEE-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 = 1791 nM (pChEMBL 5.75)
Descriptors: MW 413.5, ALogP 2.25, HBA 6, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): Cl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1
InChIKey: UOHIWPZKYCCUGA-ZXVJYWQYSA-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 incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.72, ALogP 4.4, HBA 8, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): O=C1NC(SSC2NN=C(c3cc(F)ccc3NC(=O)c3ccc(F)cc3)C(=O)N2)NN=C1c1cc(F)ccc1NC(=O)c1ccc(F)cc1
InChIKey: PIPBSFBCZFZDKX-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 722.71, ALogP 4.24, HBA 10, HBD 6, PSA 165.18, QED 0.11
Compound (SMILES): COC[C@H]1O[C@@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2OC3O[C@]21O[C@@]3(C)[C@@H]1CO1
InChIKey: SMQRKTIIIYTOTN-OGFXTBPQSA-N
Target: 14-3-3 eta/c-RAF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04917
Assay: Stabilization of 14-3-3 eta (unknown origin)/ c-Raf (unknown origin)
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 622.75, ALogP 2.21, HBA 11, HBD 3, PSA 137.83, QED 0.27
Compound (SMILES): CCCc1nnsc1C(=O)Nc1nc(SCc2ccccc2)ns1
InChIKey: QKWXOUKSWCMBBN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 377.52, ALogP 3.89, HBA 8, HBD 1, PSA 80.66, QED 0.63
Compound (SMILES): CCNC(=O)Nc1nc2ccc(NC(=O)Cc3csc(NC(C)=O)n3)cc2s1
InChIKey: OALQOPBHQOHIBI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 418.5, ALogP 3.03, HBA 7, HBD 4, PSA 125.11, QED 0.49
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCC)[C@H](C(=O)NCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCC
InChIKey: JOLYWWJPWHBNHY-AXRJLGSNSA-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 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 893.31, ALogP 8.97, HBA 6, HBD 4, PSA 157.02, QED 0.05
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cn(C)c3nc(=O)n(C)c(=O)c-3n2)cc1
InChIKey: WIFUUUZACLMGEW-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta catenin/Tcf4 (unknown origin) protein protein interaction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.45, ALogP 1.37, HBA 8, HBD 0, PSA 82.25, QED 0.61
Compound (SMILES): CS(=O)(=O)CCCOc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIKey: AAPHFUNPTFOKHK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.78, ALogP 3.65, HBA 7, HBD 1, PSA 98.49, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIKey: SIBPLBOHNSYTCP-VWLOTQADSA-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 <= 10 nM (pChEMBL 8)
Descriptors: MW 481.55, ALogP 5.81, HBA 6, HBD 1, PSA 99.59, QED 0.36
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(COc2ccccc2)s1
InChIKey: HDWMLOJWZAOQJG-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 347.43, ALogP 2.78, HBA 8, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: AGHNERJNPPCJNA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.94, ALogP 4.15, HBA 8, HBD 1, PSA 80.66, QED 0.5
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)c(Br)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HNJIHVJEXHLYFR-NGNRVXSZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 988, ALogP 6.51, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)(F)CO)c5F)nc(C)nc4cc3OC[C@H]2C1
InChIKey: RSPVPSCYTHCDDW-RHSMWYFYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 515.54, ALogP 3.76, HBA 7, HBD 2, PSA 90.82, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RWLNJGLDTGWIJN-ARIINYJRSA-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 incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.82, ALogP 4.41, HBA 7, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): CCCCCCNC(=O)[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)cc2)C[C@H]1C(=O)NCCCCCC
InChIKey: AUMOBUOJKRIRHO-URCZPOCCSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 845.1, ALogP 5.8, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)N1
InChIKey: HDRGJVBNKICLJR-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 313.29, ALogP 0.6, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): Nc1ccc(F)cc1C1=NNC(S)NC1=O
InChIKey: PQDZJWQFZPNLLN-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 240.26, ALogP 0.04, HBA 5, HBD 4, PSA 79.51, QED 0.41
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(Br)cc4)[C@H](C(=O)NCCc4ccc(Br)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(Br)cc1
InChIKey: VRKJDEPLBLTOHO-AXRJLGSNSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1176.64
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2cccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: JGRHGDRMIIPKFR-AXRJLGSNSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 933.02, ALogP 5.06, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): N#Cc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C#N)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(C#N)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(C#N)cc2)cc1
InChIKey: USDBWVAPGJYVNU-MPNKUKEUSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1009.14
Compound (SMILES): O=C1NCCCCCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: UWTDELSJNFJLQH-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.44, ALogP 3.64, HBA 5, HBD 3, PSA 91.93, QED 0.67
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PGHQZTRVFGYJMD-ZXVJYWQYSA-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 incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: TVARIYLSKVWCHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 = 1 nM (pChEMBL 9)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): CCn1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21
InChIKey: KKKMXBILUUIZPF-UQTYJRDZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1312.72
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1snnc1C1CC1
InChIKey: ZNZUUCCVRMHMMC-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.5, ALogP 3.81, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1
InChIKey: DRVZRWAPFROHTR-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.49, ALogP 3.4, HBA 10, HBD 1, PSA 123.8, QED 0.27
Compound (SMILES): COc1ncc(C)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIKey: JDBLAMMCTHKGTE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.22, ALogP 3.5, HBA 5, HBD 1, PSA 64.35, QED 0.77
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1
InChIKey: FZLZLIAOYSKHJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cc(Br)c(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)cc2Br)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQCNIAIUSUEHRN-ABSGTHFKSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1066.89
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: FJINXQDJHXTMEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.41, ALogP 0.85, HBA 7, HBD 1, PSA 93.01, QED 0.88
Compound (SMILES): CC1O[C@H](C)N(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O
InChIKey: PYOAJLYUVZTXSE-IUTZXFJFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.57, ALogP 0.88, HBA 6, HBD 4, PSA 154.14, QED 0.4
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@H](F)CN12
InChIKey: SCLLZBIBSFTLIN-OIFOCMJWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3nc4c(s3)CNCC4)c2C)c1
InChIKey: JMUDHRWPQHAMHQ-UHFFFAOYSA-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 366.49, ALogP 4.45, HBA 5, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)nc(C)n2n1
InChIKey: JWNRAKFCVGVIGH-UHFFFAOYSA-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 373.46, ALogP 3.16, HBA 6, HBD 2, PSA 75.34, QED 0.51
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: RQXUPDSAFGWKMO-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 449.56, ALogP 4.55, HBA 5, HBD 1, PSA 64.42, QED 0.59
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)[C@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: VMVLDKXGFBMVPN-VGUKHLMCSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1165.45
Compound (SMILES): Oc1ccccc1-n1nc(-c2cc(O)c(O)c(O)c2)c2nc(-c3ccccc3)nnc21
InChIKey: MOSXGPHUCWMCKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 3.37, HBA 9, HBD 4, PSA 137.41, QED 0.33
Compound (SMILES): COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
InChIKey: PBGPFWACZLCJFH-ZDUSSCGKSA-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 384.5, ALogP 3.6, HBA 6, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-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 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cn1
InChIKey: CGKJOISVQXEPSG-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.87, ALogP 1.37, HBA 7, HBD 1, PSA 93.01, QED 0.87
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-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 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): Cl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1
InChIKey: UOHIWPZKYCCUGA-ZXVJYWQYSA-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 > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 576.72, ALogP 4.4, HBA 8, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RWLNJGLDTGWIJN-ARIINYJRSA-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 > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 635.82, ALogP 4.41, HBA 7, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PGHQZTRVFGYJMD-ZXVJYWQYSA-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 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: TVARIYLSKVWCHN-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/2 channel
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1
InChIKey: FZLZLIAOYSKHJC-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: FJINXQDJHXTMEL-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.41, ALogP 0.85, HBA 7, HBD 1, PSA 93.01, QED 0.88
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: TVARIYLSKVWCHN-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1
InChIKey: FZLZLIAOYSKHJC-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 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(NCc5ccccc5)c4)n3)cc2C(F)(F)F)CC1
InChIKey: MIUQVPPSFVVYCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 519.58, ALogP 5.66, HBA 7, HBD 2, PSA 69.21, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2C(F)(F)F)CC1
InChIKey: DAGRMGLJEVZUJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: DODADZMFXZGOMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). 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. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cn1
InChIKey: CGKJOISVQXEPSG-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.87, ALogP 1.37, HBA 7, HBD 1, PSA 93.01, QED 0.87
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): O=C1NC(SSC2NN=C(c3cc(F)ccc3NC(=O)c3ccc(F)cc3)C(=O)N2)NN=C1c1cc(F)ccc1NC(=O)c1ccc(F)cc1
InChIKey: PIPBSFBCZFZDKX-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 722.71, ALogP 4.24, HBA 10, HBD 6, PSA 165.18, QED 0.11
Compound (SMILES): Nc1ccc(F)cc1C1=NNC(S)NC1=O
InChIKey: PQDZJWQFZPNLLN-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 240.26, ALogP 0.04, HBA 5, HBD 4, PSA 79.51, QED 0.41
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: TVARIYLSKVWCHN-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 = 1 nM (pChEMBL 9)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1
InChIKey: FZLZLIAOYSKHJC-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: FJINXQDJHXTMEL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.41, ALogP 0.85, HBA 7, HBD 1, PSA 93.01, QED 0.88
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-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 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(NCc5ccccc5)c4)n3)cc2C(F)(F)F)CC1
InChIKey: MIUQVPPSFVVYCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 519.58, ALogP 5.66, HBA 7, HBD 2, PSA 69.21, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2C(F)(F)F)CC1
InChIKey: DAGRMGLJEVZUJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: DODADZMFXZGOMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-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 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: RDOUYNQAILJAAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 553.62, ALogP 7.59, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): Cn1c2c(c3ccccc31)CN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: SXTPHHABAUPJKF-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 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 335.41, ALogP 2.86, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): Cc1ccc([C@@H](C)Nc2c[nH]c(=O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cc1C
InChIKey: NGPZLUZUONSZIH-OAQYLSRUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 473.62, ALogP 4.16, HBA 5, HBD 3, PSA 80.47, QED 0.48
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccnc4)on3)cc2)c1
InChIKey: VDNKSXONNVYKPI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(F)c3F)cn2)c1
InChIKey: FUWSNRAGKGDIQM-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.27, ALogP 2.22, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CC(CO)CC(C)c1ccccc1
InChIKey: SXGYZCMGVZKIPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 10 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 178.28, ALogP 2.81, HBA 1, HBD 1, PSA 20.23, QED 0.75