lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(ncn2CC(CF)OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: VRQBJPYUSNGTIA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.23, ALogP -0.77, HBA 7, HBD 4, PSA 156.35, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC
InChIKey: QDZQDIUUJDAORK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)ccc1F
InChIKey: MJMOCVLIXYIPTG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.32, ALogP 4.76, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: NXKPKOFDBHWAGX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1
InChIKey: TUWQHMLBARIQFR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.33, ALogP 4.33, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1OC
InChIKey: QKKFAWYMSIFENP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.35, ALogP 4.34, HBA 5, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): COc1cc(-c2oc3c(ccc4ccccc43)c(=O)c2O)ccc1F
InChIKey: FMJOJTPFLNJFIL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.32, ALogP 4.47, HBA 4, HBD 1, PSA 59.67, QED 0.55
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3ccccc32)c1=O
InChIKey: DBBYOIZXTLKDGQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1
InChIKey: UWRXWXCFKUNBPS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1OC
InChIKey: JNZVLQLHSXVIDH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in human A2780Adr cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1cc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)ccc1F
InChIKey: PHPVWPUHZNWUOC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.35, ALogP 4.77, HBA 4, HBD 0, PSA 48.67, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1
InChIKey: LNVFIVSNGPLFPU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1OC
InChIKey: HZACSJPHOPKIHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: TZHXWYOGUNJXMS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2O)cc1
InChIKey: XQVRNLFONCWQSK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.33, ALogP 4.33, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2O)cc1OC
InChIKey: ISMDXLAGCDUAEU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.35, ALogP 4.34, HBA 5, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): COc1c(-c2ccccc2)oc2ccc3ccccc3c2c1=O
InChIKey: PPTRAGGJWOFFFH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2OC)cc1
InChIKey: RCISARBEZYGOIW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccc4ccccc4c3c(=O)c2OC)cc1OC
InChIKey: KVQSMEDXRLSCNZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1
InChIKey: AFIUIJXKXMMNCK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC
InChIKey: BSKMLHOVEORMSF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(N)cc1
InChIKey: IKXKPKRBUBTOBD-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 208.29, ALogP 0.83, HBA 3, HBD 3, PSA 76.43, QED 0.29
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(N)c1
InChIKey: FJCDJOPKILSQQC-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 208.29, ALogP 0.83, HBA 3, HBD 3, PSA 76.43, QED 0.29
Compound (SMILES): CCOC(=O)Cn1ncc2c(Nc3ccc(N)cc3)ncnc21
InChIKey: GTNYKVQDWOZGTQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 86650 nM (pChEMBL 4.059999942779541)
Descriptors: MW 312.33, ALogP 1.72, HBA 8, HBD 2, PSA 107.95, QED 0.55
Compound (SMILES): C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIKey: CXPNZJDYPDDMKA-SQHAQQRYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC enzyme using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetyl glucosamine and [gamma-32P] UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate after 1 to 4 hrs
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 469.5, ALogP 1.89, HBA 6, HBD 6, PSA 144.91, QED 0.15
Compound (SMILES): C[C@](O)(c1c[nH]nn1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIKey: ZXTPMSOMYAKCSC-OFNKIYASSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC enzyme using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetyl glucosamine and [gamma-32P] UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate after 1 to 4 hrs
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 444.45, ALogP 0.3, HBA 7, HBD 6, PSA 166.25, QED 0.14
Compound (SMILES): Cc1ccc(Cn2nc(/C=C/[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: VPGUMFMGSWCKBL-OPNARSKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor in HEK293 cells assessed as increase in CP-55,940 EC50 measuring inhibition of forskolin-stimulated cAMP accumulation at 1 uM incubated 20 mins prior to CP-55,940 addition measured after 7 mins by spectrophotometry (Rvb = 4.21+/-1.16 nM)
Measurement: EC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 459.08, ALogP 8.34, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: ZOHJVLKORVKWSJ-MLWJCNIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor in HEK293 cells assessed as increase in CP-55,940 EC50 measuring inhibition of forskolin-stimulated cAMP accumulation at 1 uM incubated 20 mins prior to CP-55,940 addition measured after 7 mins by spectrophotometry (Rvb = 4.21+/-1.16 nM)
Measurement: EC50 = 42.62 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.08, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(/C=C/[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: YZRCLPAMLXGDJR-HJCWULCSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor in HEK293 cells assessed as increase in CP-55,940 EC50 measuring inhibition of forskolin-stimulated cAMP accumulation at 1 uM incubated 20 mins prior to CP-55,940 addition measured after 7 mins by spectrophotometry (Rvb = 4.21+/-1.16 nM)
Measurement: EC50 = 11.56 nM (pChEMBL 7.940000057220459)
Descriptors: MW 458.09, ALogP 8.95, HBA 1, HBD 0, PSA 4.93, QED 0.36
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: NKDKIAJEZGLYDN-GZWANVBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor in HEK293 cells assessed as increase in CP-55,940 EC50 measuring inhibition of forskolin-stimulated cAMP accumulation at 1 uM incubated 20 mins prior to CP-55,940 addition measured after 7 mins by spectrophotometry (Rvb = 4.21+/-1.16 nM)
Measurement: EC50 = 17.19 nM (pChEMBL 7.760000228881836)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn2-c2ccccc2)ccc1Cl
InChIKey: IYKDWWVLNRESOH-JRLVAEJTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor in HEK293 cells assessed as increase in CP-55,940 EC50 measuring inhibition of forskolin-stimulated cAMP accumulation at 1 uM incubated 20 mins prior to CP-55,940 addition measured after 7 mins by spectrophotometry (Rvb = 4.21+/-1.16 nM)
Measurement: EC50 = 10.09 nM (pChEMBL 8)
Descriptors: MW 448.01, ALogP 6.45, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CC(C)N1CCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: KERUUMIVCIEOOT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.75, ALogP 6.07, HBA 8, HBD 0, PSA 58.39, QED 0.23
Compound (SMILES): COC(=O)[C@H](CO)NCCOc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: CESIWBWBPOBRCD-QHCPKHFHSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.66, ALogP 4.17, HBA 10, HBD 2, PSA 110.47, QED 0.2
Compound (SMILES): CN(CCOc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12)CC(N)=O
InChIKey: YXZLCEFHCSRWAR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.65, ALogP 4.46, HBA 8, HBD 1, PSA 98.24, QED 0.31
Compound (SMILES): O=C(COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12)N1CCCCC1
InChIKey: GHFCOQAAPOADOS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.67, ALogP 6.06, HBA 7, HBD 0, PSA 72.22, QED 0.26
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: WIOYCLNFFLSEMA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 569.68, ALogP 4.82, HBA 8, HBD 0, PSA 75.46, QED 0.3
Compound (SMILES): CN1CCCN(C(=O)COc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: OXIZESITNKSRTL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 583.71, ALogP 5.21, HBA 8, HBD 0, PSA 75.46, QED 0.28
Compound (SMILES): CN(C)CCN(C)C(=O)COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: FCMSNWCBNHSTMY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 571.7, ALogP 5.06, HBA 8, HBD 0, PSA 75.46, QED 0.26
Compound (SMILES): C[C@@H]1CN(C(=O)COc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1
InChIKey: WPNRXVIJWJFCRX-OYRHEFFESA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 584.69, ALogP 5.68, HBA 8, HBD 0, PSA 81.45, QED 0.26
Compound (SMILES): CC(=O)N1CCN(C(=O)COc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: UQQSJDFOCMLKMI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.69, ALogP 4.73, HBA 8, HBD 0, PSA 92.53, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12)NCc1ccncc1
InChIKey: IXCSAQSWINMHOO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.66, ALogP 5.75, HBA 8, HBD 1, PSA 93.9, QED 0.26
Compound (SMILES): CC(C)N1CCN(C(=O)COc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: WAQBFBZSBDGNGY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.74, ALogP 5.6, HBA 8, HBD 0, PSA 75.46, QED 0.25
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ZKGVNCJGAJZESI-QFIPXVFZSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 588.64, ALogP 3.69, HBA 10, HBD 2, PSA 127.54, QED 0.26
Compound (SMILES): CN(CC(N)=O)C(=O)COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: HPTXFDBYMNMIKH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.63, ALogP 3.99, HBA 8, HBD 1, PSA 115.31, QED 0.32
Compound (SMILES): COCCN1CCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: MLIPALGNAIXVNA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 626.78, ALogP 5.26, HBA 9, HBD 1, PSA 87.49, QED 0.24
Compound (SMILES): O=C(CCN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: MWPHIKVBDOYVMC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 656.8, ALogP 4.62, HBA 10, HBD 2, PSA 107.72, QED 0.2
Compound (SMILES): CCN1CCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: AWQBBDDSXLFRTH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 596.75, ALogP 5.63, HBA 8, HBD 1, PSA 78.26, QED 0.26
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: UKVWJVFYNZGIGE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 645.78, ALogP 6.21, HBA 9, HBD 1, PSA 91.15, QED 0.22
Compound (SMILES): O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: UHVZJGLMCCENGN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 662.79, ALogP 6.95, HBA 8, HBD 1, PSA 78.26, QED 0.2
Compound (SMILES): O=C(CCN1CCN(c2ncccn2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: PWXIVTJBYURGPT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 646.77, ALogP 5.61, HBA 10, HBD 1, PSA 104.04, QED 0.24
Compound (SMILES): CN(C)CCN1CCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: QTEAHOAHKMIVFU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 639.82, ALogP 5.17, HBA 9, HBD 1, PSA 81.5, QED 0.24
Compound (SMILES): CCN1CCCC1CNCCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: OXMIJSVIKYIGSO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 610.78, ALogP 6.07, HBA 8, HBD 2, PSA 87.05, QED 0.2
Compound (SMILES): O=C(CCN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: SVMDJUWQZFIIFX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 612.75, ALogP 4.6, HBA 9, HBD 2, PSA 98.49, QED 0.26
Compound (SMILES): O=C(CCN1CCCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: JTIYVAMZTRDFTL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 626.78, ALogP 4.99, HBA 9, HBD 2, PSA 98.49, QED 0.25
Compound (SMILES): O=C(CCNCCCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: WJFSDFGKTJQREP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 626.78, ALogP 5.31, HBA 9, HBD 2, PSA 96.28, QED 0.2
Compound (SMILES): O=C(CCNCc1ccncc1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: VUKASIDJUQSOAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.7, ALogP 6.18, HBA 8, HBD 2, PSA 96.7, QED 0.2
Compound (SMILES): CC(C)N1CCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: YWRRGDPMGAFLLQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 610.78, ALogP 6.02, HBA 8, HBD 1, PSA 78.26, QED 0.24
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(OCCN4CCOCC4)c4c3sc3ccccc34)cccc12
InChIKey: UWCWZGNEEJJVHZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 542.66, ALogP 5.38, HBA 8, HBD 0, PSA 64.38, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(OCCN4CCCCC4)c4c3sc3ccccc34)cccc12
InChIKey: BAPVMIYPJFUJJL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.69, ALogP 6.53, HBA 7, HBD 0, PSA 55.15, QED 0.24
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: IQLIAFSKLHLNBU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 555.7, ALogP 5.29, HBA 8, HBD 0, PSA 58.39, QED 0.28
Compound (SMILES): CN1CCCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: HLKINVGFHAEADS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.73, ALogP 5.68, HBA 8, HBD 0, PSA 58.39, QED 0.26
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ATVBRBVZFHVUGD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.67, ALogP 6.39, HBA 7, HBD 0, PSA 55.15, QED 0.23
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(OCCNCCN4CCOCC4)c4c3sc3ccccc34)cccc12
InChIKey: HEAOIEZDOJUIAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 585.73, ALogP 4.97, HBA 9, HBD 1, PSA 76.41, QED 0.24
Compound (SMILES): CN(C)CCN(C)CCOc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: FJLJGDFMQOLGRZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.72, ALogP 5.54, HBA 8, HBD 0, PSA 58.39, QED 0.24
Compound (SMILES): C[C@@H]1CN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1
InChIKey: IBHCGWDHOSZERH-SZPZYZBQSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.71, ALogP 6.15, HBA 8, HBD 0, PSA 64.38, QED 0.24
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: SXBFFWXSDNBDGZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 583.71, ALogP 5.21, HBA 8, HBD 0, PSA 75.46, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: VIZBXKRLYCJXKN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.62, ALogP 5.6, HBA 7, HBD 0, PSA 55.15, QED 0.3
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(OCCNc4cccnc4)c4c3sc3ccccc34)cccc12
InChIKey: YWNUTDDAZSUJRY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.65, ALogP 6.55, HBA 8, HBD 1, PSA 76.83, QED 0.23
Compound (SMILES): CN1CCCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DLYBSWKXVUNDGY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 596.75, ALogP 5.63, HBA 8, HBD 1, PSA 78.26, QED 0.27
Compound (SMILES): O=C(CCN1CCCCCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: UGFQQMFLSUQNJD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 581.74, ALogP 6.87, HBA 7, HBD 1, PSA 75.02, QED 0.24
Compound (SMILES): COc1ccc(CNCCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)cc1
InChIKey: BEVMOTBUEQKRNX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 619.74, ALogP 6.79, HBA 8, HBD 2, PSA 93.04, QED 0.17
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: SLNKYLRBKDALBW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.7, ALogP 6.33, HBA 7, HBD 1, PSA 75.02, QED 0.24
Compound (SMILES): NCCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ZTRPYBVDSJVCIA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.59, ALogP 4.95, HBA 7, HBD 2, PSA 97.8, QED 0.36
Compound (SMILES): O=C(CCNCCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: RTIYUUOVSPWJMW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.75, ALogP 4.91, HBA 9, HBD 2, PSA 96.28, QED 0.23
Compound (SMILES): O=C(CCNCC1CCCO1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: FPFNNAWUJOGCJI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 583.71, ALogP 5.76, HBA 8, HBD 2, PSA 93.04, QED 0.22
Compound (SMILES): O=C(CCNCCN1CCCCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: KHULYPXMXAEHJH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 610.78, ALogP 6.07, HBA 8, HBD 2, PSA 87.05, QED 0.2
Compound (SMILES): CN(C)CCN(C)CCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ZHXSJYRQZRAUKV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 584.74, ALogP 5.49, HBA 8, HBD 1, PSA 78.26, QED 0.25
Compound (SMILES): C[C@@H]1CN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1
InChIKey: TWPQZUPBFGJHLF-SZPZYZBQSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 597.74, ALogP 6.1, HBA 8, HBD 1, PSA 84.25, QED 0.25
Compound (SMILES): CCN(CCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12)Cc1ccncc1
InChIKey: TVUDVRPJIVZRRB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.76, ALogP 6.91, HBA 8, HBD 1, PSA 87.91, QED 0.19
Compound (SMILES): O=C(CCNCCN1CCNC1=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QIVSAWXSVKJSPD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.72, ALogP 4.61, HBA 8, HBD 3, PSA 116.15, QED 0.21
Compound (SMILES): CN1CCCC1CCNCCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: UAUUAICBVJBOLW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 610.78, ALogP 6.07, HBA 8, HBD 2, PSA 87.05, QED 0.2
Compound (SMILES): COCCNCCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: GJMKHWCAKYEQGN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.67, ALogP 5.23, HBA 8, HBD 2, PSA 93.04, QED 0.24
Compound (SMILES): CC(=O)N1CCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: WVGGELUWNATWRC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 610.74, ALogP 5.16, HBA 8, HBD 1, PSA 95.33, QED 0.28
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: LROPXDYNQWNIPW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 631.76, ALogP 5.82, HBA 9, HBD 1, PSA 91.15, QED 0.25
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ISVDAODCNJBUCA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 648.76, ALogP 6.56, HBA 8, HBD 1, PSA 78.26, QED 0.22
Compound (SMILES): CC(C)NCC(=O)CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: NTVJEGQCYOTZKO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 667.83, ALogP 4.79, HBA 10, HBD 2, PSA 107.36, QED 0.22
Compound (SMILES): CN(C)CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: IKVNZLLAPCVOSZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 625.8, ALogP 4.78, HBA 9, HBD 1, PSA 81.5, QED 0.26
Compound (SMILES): CCN1CCCC1CNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: NTPDWLWNIDHMMF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.75, ALogP 5.68, HBA 8, HBD 2, PSA 87.05, QED 0.24
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): O=C(CN1CCCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: DUAKDLBXAUZOGH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 612.75, ALogP 4.6, HBA 9, HBD 2, PSA 98.49, QED 0.28
Compound (SMILES): O=C(CNCCCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: IFKNPTJJOZJHSK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 612.75, ALogP 4.91, HBA 9, HBD 2, PSA 96.28, QED 0.23
Compound (SMILES): O=C(CN1CCCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: AAUUQPVYBGHMCE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.7, ALogP 4.9, HBA 8, HBD 2, PSA 87.05, QED 0.31
Compound (SMILES): CN(C)CC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: VBWLEJWWMNWOLQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.62, ALogP 5.16, HBA 7, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): O=C(CNCc1ccncc1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: FYSUOSYMBFLMOW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.68, ALogP 5.79, HBA 8, HBD 2, PSA 96.7, QED 0.25
Compound (SMILES): CC(C)N1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: VKROKKNAZJKOSP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.75, ALogP 5.63, HBA 8, HBD 1, PSA 78.26, QED 0.27
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: FXKRFWSVCZPMBS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.68, ALogP 5.33, HBA 8, HBD 1, PSA 84.25, QED 0.3
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: UWAATOBVVDUPGJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 567.71, ALogP 6.48, HBA 7, HBD 1, PSA 75.02, QED 0.25
Compound (SMILES): O=C(CCN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: BMIUYESVKSMITI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 568.7, ALogP 4.9, HBA 8, HBD 2, PSA 87.05, QED 0.3