lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-LLVKDONJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21
InChIKey: MKLNVNFIBKVSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.38, ALogP 1.61, HBA 8, HBD 3, PSA 108.98, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncc3)nc(Cl)nc21
InChIKey: XHQWRFBWWQYEAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21
InChIKey: SHGWYRLLDXZMHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccccn3)nc(Cl)nc21
InChIKey: HDYWXTKTEYTFNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cnn[nH]1
InChIKey: KNZRWRDSESFSHQ-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[nH]1
InChIKey: XTXCNHNANZALFA-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1
InChIKey: NLGAWGAZPPANQI-NVVBAYIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 559.01, ALogP 3.67, HBA 7, HBD 1, PSA 115.42, QED 0.49
Compound (SMILES): O=C(O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: ZPMAVVZDYBVVFM-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.99, ALogP 2.97, HBA 7, HBD 1, PSA 124.04, QED 0.56
Compound (SMILES): O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: RRGXJPZFCIIKFN-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537, ALogP 2.88, HBA 7, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIKey: ZJPZMPHSVPDESN-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.97, ALogP 4.45, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: OWLJBJDBXDCLSB-VHFSOBRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.95, ALogP 4.41, HBA 6, HBD 0, PSA 86.74, QED 0.5
Compound (SMILES): CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: WVWQKOCHURDLCA-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.53
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)c(C#N)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OPPMCPZQRYQBQO-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.55, ALogP 2.61, HBA 8, HBD 0, PSA 134.32, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(F)c(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JTAZCTOJXHUDNF-FPSMJMQUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: MLWGZDGBSJDMEV-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.54, ALogP 2.74, HBA 7, HBD 0, PSA 110.53, QED 0.62
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Br)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OEDGPKOJXFRUSK-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 551.43, ALogP 3.63, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: DGRSGSKYRNNKNH-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 540.53, ALogP 3.89, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: UTKNCPXIXJKKPY-INEWRBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.59, ALogP 2.63, HBA 7, HBD 1, PSA 130.4, QED 0.63
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: PUMIRGMFFVZSOY-QOJWIFNCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.6, ALogP 3.39, HBA 6, HBD 1, PSA 113.33, QED 0.66
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: OPSGVFWFNWOKAY-RSQVHZFPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 581.58, ALogP 3.77, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H](NS(=O)(=O)C3CC3)C[C@@H]1CO2
InChIKey: FXSNUTOVDYGLNG-PZPWOCDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 567.55, ALogP 3.53, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: QFKNPNBHMYPRLJ-SWHMAYCHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2
InChIKey: ZJQQIWPRJMXYQZ-ODYMNIRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 609.51, ALogP 4.13, HBA 6, HBD 1, PSA 106.61, QED 0.5
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: RGRUYCOTOBGFGW-LFRPXUGBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.56, ALogP 4.13, HBA 6, HBD 0, PSA 94.58, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: KCCOATMDUQWJPX-JKXTWKSPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 538.56, ALogP 4.9, HBA 5, HBD 0, PSA 77.51, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: ZEUUJHBHDGAHNI-MDKPJZGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.54, ALogP 1.97, HBA 8, HBD 0, PSA 127.6, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: IGLFNXVWTXJYRG-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 556.53, ALogP 3.12, HBA 7, HBD 0, PSA 103.81, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: SXTJGJFKTKXPMX-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.98, ALogP 2.75, HBA 7, HBD 0, PSA 103.81, QED 0.59
Compound (SMILES): NCc1cnn(O)c1
InChIKey: SGFQVPARKZCZOT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 113.12, ALogP -0.42, HBA 4, HBD 2, PSA 64.07, QED 0.49
Compound (SMILES): NCc1cnn(O)c1Cl
InChIKey: XLQSRTOHPZFYPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 147.56, ALogP 0.23, HBA 4, HBD 2, PSA 64.07, QED 0.56
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: WXNVLFNVJBLEMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 4.66, HBA 6, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: QBIJDFLSIKMMBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 3.86, HBA 7, HBD 1, PSA 78.64, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: IFJPCGIEIHVPKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 3.9, HBA 7, HBD 1, PSA 78.64, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: YPQSZNBTAVNSGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 4.27, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: SPPPLDCSKGQDOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.89, HBA 5, HBD 1, PSA 60.18, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: RSDAVXSHWYSOFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: NIAZTGQBDSDKTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3Cl)ncnc12
InChIKey: FCVADGMBFMNECD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: CWVXVZDOKOWYNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: JRIMVKXULYJNKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: VBVVEKGXCGAINU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: RKCPETLBVBMZLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: WQGNDWUXFISTHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: MSOZBPWCMJVHLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 4.41, HBA 5, HBD 1, PSA 60.18, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: YYWCBZVTTQIXEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.2, ALogP 5.03, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)c(F)c1
InChIKey: XQJGRHVYCQXAGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 4.28, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: KFTGQXMAABHNEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 4, HBA 6, HBD 1, PSA 83.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: VGHRUXZYIIIAER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.55
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: BTFOLWQYXZLKLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 4.19, HBA 6, HBD 1, PSA 63.42, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(N)ncnc12
InChIKey: VVWCXRHRBNPWHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.44, HBA 5, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3)ncnc12
InChIKey: VYEWQLWEFDCUQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C)cc3)ncnc12
InChIKey: VUCGPHXUWGCTFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C)c3)ncnc12
InChIKey: NFVRYCKGJUBRTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)cc1
InChIKey: BRNIEYNJOFKZAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: ACAUCFBBNHZFJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cc(OC)ccc23)cc(OC)c1
InChIKey: BSQXAKKFUBFPFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: XAQQJWJBURALHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 4.62, HBA 8, HBD 1, PSA 74.73, QED 0.51
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JIFJWQSFJJVKDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 4.33, HBA 7, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: NUIXLNPTJRQPTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.37, HBA 7, HBD 1, PSA 65.5, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: PTGZINVNOBSRHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.74, HBA 5, HBD 1, PSA 47.04, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: VLUKLJHPGYFQOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: KCETUEWWWRNPRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: ORRWUTSKBYOVFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3Cl)ncnc12
InChIKey: CPEFTWDUUVVQAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: HCUGRPDGJCCZTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: WJITVPVOQVOLKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: NWTNZKOBVMXAMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: XXJAZPYSAAEYGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: FWUFEFYWXNGPBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: FVWQWCMTWZDGBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 4.87, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: GCXNRWRHCTWYFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.26, ALogP 5.5, HBA 5, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)c(F)c1
InChIKey: PZBGETXKTIOCSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: RSGHKFIXZUHUCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.39, ALogP 4.47, HBA 6, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: XLIUUCWGMKPXEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 5.62, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): COc1ccc2c(c1)oc1c(N)ncnc12
InChIKey: BXPKEYOXQGAPPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.21, ALogP 1.97, HBA 5, HBD 1, PSA 74.17, QED 0.67
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3)ncnc12
InChIKey: JLQHQWRZKXQISY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 4.13, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C)cc3)cccc12
InChIKey: JVIIZMHUVPRWBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 5.65, HBA 3, HBD 1, PSA 34.4, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C)c3)ncnc12
InChIKey: DNYUFWWQVFGQFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)cc1
InChIKey: PCQCTXISGSYMGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 4.14, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: QDTDORITSDQCDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 4.15, HBA 7, HBD 1, PSA 78.64, QED 0.58
Compound (SMILES): COc1cc(Cc2cccc3c2oc2cc(OC)ccc23)cc(OC)c1
InChIKey: FTMKFSWUCIFSGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 5.2, HBA 4, HBD 0, PSA 40.83, QED 0.5
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: LPGMUDUHRONYBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 4.15, HBA 8, HBD 1, PSA 87.87, QED 0.53
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccnnc3)ncnc21
InChIKey: NMOPSVILFGBLLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(C(C)(C)CO)nc21
InChIKey: JSJVSQMHVJPNON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(Cl)nc21
InChIKey: ZBJCJDGVTDSVKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cc3cnccn3)nc21
InChIKey: VOGHSHGSWKPYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.39, ALogP 2.32, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): CC(C)n1c(Nc2cncc(C(C)(C)CO)n2)nc2cncnc21
InChIKey: QANARQAQGBHTKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: UJVJXKMEZMFCNM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: VGAXWFQZQONAPZ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cl)nc21
InChIKey: PVYDTGBTJLOFKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cncnc3)ncnc21
InChIKey: SQVRWWDOKKXDNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(C(C)(C)CO)nc21
InChIKey: NGDQZHZQUZQYHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Nc3cncnc3)nc21
InChIKey: BUKNIOLWHFXEIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.37, ALogP 2.47, HBA 10, HBD 2, PSA 119.22, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIKey: FWFMLCFXVACEPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(C(C)(C)CO)nc21
InChIKey: KFPJAZJGEGSONG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74