lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: QHYVUXHAPSTTDP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.51, ALogP 3.45, HBA 11, HBD 2, PSA 134.42, QED 0.19
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(Cl)c(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: KWGOYJWGMAKDGE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.96, ALogP 3.08, HBA 11, HBD 2, PSA 134.42, QED 0.26
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: JSWBEZKWVWBEIP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.52, ALogP 1.14, HBA 13, HBD 2, PSA 152.88, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(S(C)(=O)=O)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: MEVLDKCVPRQTFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.61, ALogP 0.82, HBA 13, HBD 2, PSA 168.56, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: CKXSDEMMIISHPY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 1.72, HBA 11, HBD 2, PSA 134.42, QED 0.3
Compound (SMILES): CCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: ILMBVTBLVLZLAE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.57, ALogP 1.97, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: JBMXRHJXJHSSMM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 2.36, HBA 11, HBD 2, PSA 134.42, QED 0.26
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(C)(C)C)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: PRPVKRNLBYLMIC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.71, HBA 11, HBD 2, PSA 134.42, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: MVNHPOQMXWERAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.58, ALogP 1.48, HBA 12, HBD 2, PSA 137.66, QED 0.27
Compound (SMILES): CCNc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: ZWAVQHHSGALUAY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.58, ALogP 1.84, HBA 12, HBD 3, PSA 146.45, QED 0.23
Compound (SMILES): CC(C)=CCN(CC=C(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: SXWMTUOQURUNSR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.77, ALogP 4.15, HBA 12, HBD 2, PSA 137.66, QED 0.14
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccccc12
InChIKey: OALBIHPJWQTRLK-MDZDMXLPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 19280 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.44, ALogP 4.04, HBA 7, HBD 0, PSA 75.47, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccc(OC)cc12
InChIKey: MPAHRDNHJNGRCY-BQYQJAHWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 439.46, ALogP 4.05, HBA 8, HBD 0, PSA 84.7, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(C(=O)O)c3c(C)cc(C)cn23)cc(OC)c1OC
InChIKey: DLBJTGOEYREYFT-VOTSOKGWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 4.18, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(C)cc(C)cn23)cc(OC)c1OC
InChIKey: OLUQTIOGWNDPII-RMKNXTFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.43, ALogP 4.48, HBA 5, HBD 0, PSA 49.17, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)n2ccc(OC)cc12
InChIKey: CBTOXPPXHWCWGI-RMKNXTFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.83, ALogP 4.67, HBA 5, HBD 0, PSA 57.01, QED 0.35
Compound (SMILES): COc1ccn2c(C(=O)/C=C/c3ccc(Cl)cc3)cc(C(=O)O)c2c1
InChIKey: NBUSOTWHAKLNLD-QPJJXVBHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 355.78, ALogP 4.2, HBA 4, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Br)cc2)n2ccc(OC)cc12
InChIKey: DZAIAPALPTXITL-RMKNXTFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.28, ALogP 4.78, HBA 5, HBD 0, PSA 57.01, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C#N)cc2)n2ccc(OC)cc12
InChIKey: HPTUKFFFFVGZIK-CMDGGOBGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.4, ALogP 3.89, HBA 6, HBD 0, PSA 80.8, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)n2ccc(OC)cc12
InChIKey: UZBXGBBGRVAPNZ-SDNWHVSQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.48, ALogP 5.69, HBA 5, HBD 0, PSA 57.01, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccccc12
InChIKey: DEBGEDXBSMFDAS-WYMLVPIESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.55, ALogP 6.24, HBA 6, HBD 0, PSA 51.02, QED 0.2
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2c(C)cccc12
InChIKey: UOZSXSDLAGEQQS-FYWRMAATSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.58, ALogP 6.55, HBA 6, HBD 0, PSA 51.02, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(C)cc12
InChIKey: IOEGPODFVGQGJX-ZRDIBKRKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 468.58, ALogP 6.55, HBA 6, HBD 0, PSA 51.02, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(OC)cc12
InChIKey: QQSBGVPDKMNMLX-ZRDIBKRKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.58, ALogP 6.25, HBA 7, HBD 0, PSA 60.25, QED 0.18
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2n1
InChIKey: RUNGUDNTFGOPRL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 343.39, ALogP 3.06, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(cnn4C)c3)c2n1
InChIKey: QDMGVWHKVHTJPB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 317.35, ALogP 2.54, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4cnn(C)c4c3)c2n1
InChIKey: FXSAYAHGTCKXRP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 317.35, ALogP 2.54, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1
InChIKey: DFYVDBLGPYTIAT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.42, ALogP 1.94, HBA 5, HBD 1, PSA 92.26, QED 0.75
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4)c2n1
InChIKey: PQCODRGUOJKOCC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.39, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(N)=O)nc34)cc2)cn1
InChIKey: IBDRMDVDKFGXHV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 329.36, ALogP 2.8, HBA 5, HBD 1, PSA 86.69, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)O)nc34)cc2)cn1
InChIKey: WBUMRDJBKJSRQP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 330.35, ALogP 3.4, HBA 5, HBD 1, PSA 80.9, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C#N)nc34)cc2)cn1
InChIKey: SHRADRGUJPJGPF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.35, ALogP 3.57, HBA 5, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCC5)nc34)cc2)cn1
InChIKey: KDZLCWBDQVILHC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 369.43, ALogP 3.54, HBA 5, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: MOIRAYXVFLWFTA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.45, ALogP 3.17, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIKey: VWJSHXLEQJGMPN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.41, ALogP 3.79, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCCC5)nc34)cc2)cn1
InChIKey: KPJPEYWXGRKBQF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 383.46, ALogP 3.93, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1
InChIKey: DJTZJKJIHWUBGI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 3.17, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1
InChIKey: NFDTYIAEGUXEIR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.47, ALogP 2.74, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2n1
InChIKey: WVPWJZVPSPEJCP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.39, ALogP 3.66, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCC5=O)nc34)cc2)cn1
InChIKey: OBXJXHURJISADY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 369.43, ALogP 3.82, HBA 5, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCNC5=O)nc34)cc2)cn1
InChIKey: YXVVCWWWIWRJKH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.42, ALogP 3.23, HBA 5, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): COC1CN(c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: SLMBTUSZZKPYMQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCOCC5)nc34)cc2)cn1
InChIKey: UBAGJSZELRSFGS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccnn5C)nc34)cc2)cn1
InChIKey: BEWMTAWSVCJGFE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccn(C)n5)nc34)cc2)cn1
InChIKey: DLRQNUMIROELBQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ncco5)nc34)cc2)cn1
InChIKey: LMFQBGMZWYWWAV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.39, ALogP 4.35, HBA 6, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5nccn5C)nc34)cc2)cn1
InChIKey: WJORYPIALAWPKB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: RDJKDXOOXNKSCO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 342.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: ALVRKNONSXJKLX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 368.44, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: WGBUCZXTNTVPDM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.47, ALogP 3.77, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: GTJWTPSHGINPNN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 404.42, ALogP 4.39, HBA 4, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: QZSCJBLGVPAUTR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 342.4, ALogP 4.26, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ncco5)cc34)cc2)cn1
InChIKey: BWDARHFPTQIHIU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5nccn5C)cc34)cc2)cn1
InChIKey: AGXNDPDCEGWAIY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 365.44, ALogP 4.7, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCOC5=O)cc34)cc2)cn1
InChIKey: ZFKIMLOZPZTQJP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.41, ALogP 4.26, HBA 5, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCS5(=O)=O)cc34)cc2)cn1
InChIKey: XOTPZBXWJPZQBY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 404.5, ALogP 3.84, HBA 5, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(S(N)(=O)=O)cc34)cc2)cn1
InChIKey: VGQVYKSVLZIXPH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.43, ALogP 2.95, HBA 5, HBD 1, PSA 90.87, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1
InChIKey: ZDHIDFYVFYJBJS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.49, ALogP 2.32, HBA 7, HBD 2, PSA 101.96, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1
InChIKey: YEOBHROCLHRPLB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: OJIQEAIHEGJBFE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)nc34)cc2)cn1
InChIKey: LOOFFGPDPOEAMT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.44, ALogP 3.13, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: BIPBLKIGJHZBND-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.16, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIKey: QBMVSTFFMINBKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.42, ALogP 3.37, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)nc34)cc2)cn1
InChIKey: ZLPZSHJTTWBCCD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCCC5)nc34)cc2)cn1
InChIKey: FBBJFNNZHXLBCQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.47, ALogP 3.52, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(-c5nccn5C)nc34)cc2)cn1
InChIKey: ZPRRYBVGWOTQNB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.44, ALogP 3.68, HBA 7, HBD 1, PSA 87.44, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)cc34)cc2)cn1
InChIKey: PKVBYJSJCFQYQW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.46, ALogP 3.73, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: VYWUTAQQVFMHBW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: RMOAHCIFLAJLMD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.51, ALogP 3.75, HBA 6, HBD 1, PSA 86.27, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: XZWGYUDHWRFVLU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.44, ALogP 3.98, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIKey: IKNDNTIDNPFLAC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.47, ALogP 4.07, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(N)ncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: NUIUYBDMUVUCKC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.42, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: HAEDHIQEQOEOHP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 383.46, ALogP 3.78, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(N5CCOC5=O)cc34)cc2)cn1
InChIKey: UEMDLSOAXRVEIR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.43, ALogP 3.84, HBA 6, HBD 1, PSA 86.27, QED 0.58
Compound (SMILES): N#C/C(=C/c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): CN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QPTBMDPOZNSWEZ-WSDLNYQXSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.49, ALogP 1.16, HBA 10, HBD 1, PSA 163.23, QED 0.3
Compound (SMILES): CN(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Br)cc12
InChIKey: UNSNQEWWNXCKRM-DHRITJCHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.42, ALogP 3.69, HBA 9, HBD 0, PSA 126.31, QED 0.18
Compound (SMILES): CN(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QXDGRWHIMSRKBI-AFUMVMLFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.54, ALogP 2.1, HBA 11, HBD 0, PSA 155.03, QED 0.19
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(F)cc3c12
InChIKey: MHURZKJMJCNXDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.26, ALogP 3.88, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): COc1ccc2c(-c3ccncc3)c[nH]c2n1
InChIKey: TZFBRBFUNGMUNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: UADKXECVNWPEOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.71, ALogP 4.39, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCN1CCOCC1
InChIKey: AZJHDRSPNKBZGF-MFKUBSTISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.55, ALogP 1.51, HBA 11, HBD 1, PSA 158.47, QED 0.25
Compound (SMILES): CN(CCc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: WDTIVBPVYKJXBJ-JVWAILMASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): CN(CCc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VWPPTJMNNYKWGI-JVWAILMASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): N#Cc1cc2ccccc2c2[nH]c3ccccc3c12
InChIKey: LKAJNNCDRHAKRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 4.35, HBA 1, HBD 1, PSA 39.58, QED 0.49
Compound (SMILES): N#Cc1cc2ncccc2c2[nH]c3ccccc3c12
InChIKey: VOQLQOPHHSWZBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VZUIUZAIADXPHJ-VULFUBBASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1
InChIKey: PAHHKMMVQJCPJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UVJQEKJPAVSBTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccccc3c12
InChIKey: DCPBIOSSTDLFHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: YDADZTFICPFSQK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 28.06 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.49, ALogP 0.2, HBA 13, HBD 2, PSA 160.2, QED 0.29
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: RKBZIMVVOGYUSL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 0.39, HBA 13, HBD 3, PSA 173.33, QED 0.25
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc4ccccc4c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: FRPKYYIEENVXNJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.56, ALogP 1.96, HBA 12, HBD 2, PSA 147.31, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cccnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: IZJHEQOXOWULRM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: FJPHSZVLTPHNJB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 1.9, HBA 12, HBD 2, PSA 143.65, QED 0.26