lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QGQJNXQVPVENJB-LPHOPBHVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.6, ALogP 2.01, HBA 10, HBD 1, PSA 118.53, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: MHGMEBPPOVMOGK-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 579.61, ALogP 1.91, HBA 11, HBD 2, PSA 138.76, QED 0.33
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: RHXSBAVYCAXUKN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.55, ALogP 1.39, HBA 10, HBD 1, PSA 104.54, QED 0.54
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: ATJCRSZHSTUDOS-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.61, ALogP 1.09, HBA 11, HBD 2, PSA 144.55, QED 0.38
Compound (SMILES): NCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QRMZTRMRHZQBPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BCGKFGZVBFCDPM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 501.54, ALogP 1.24, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IJFZMPCDFUOOOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.54, ALogP 1.19, HBA 10, HBD 0, PSA 95.75, QED 0.49
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4cccc(F)c4)cc23)c1
InChIKey: WXAGYZOBOISWRD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.46, ALogP 4.58, HBA 3, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(F)cc4)cc23)c1
InChIKey: SCNCSAGXTCHOKM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.46, ALogP 4.58, HBA 3, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O)cc1
InChIKey: QXYUMAYBJRETAI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.49, ALogP 4.45, HBA 4, HBD 2, PSA 78.45, QED 0.49
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(Cl)c(F)c4)cc23)c1
InChIKey: VVMWPCREMJAYMB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.9, ALogP 5.23, HBA 3, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): COc1cc(CN(C)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O)ccc1Cl
InChIKey: ASZMRYJQUICXIL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.94, ALogP 5.1, HBA 4, HBD 2, PSA 78.45, QED 0.43
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O)cc1OC
InChIKey: WNCCXPHAUXYECH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 445.52, ALogP 4.46, HBA 5, HBD 2, PSA 87.68, QED 0.44
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(F)c(F)c4)cc23)c1
InChIKey: DTKLRMYYNBXXNM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.45, ALogP 4.72, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4cccc(NS(C)(=O)=O)c4)cc23)c1
InChIKey: MJRVEYQWSWLAPN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.57, ALogP 3.81, HBA 5, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(NS(C)(=O)=O)cc4)cc23)c1
InChIKey: HVAJWYCYLNHPIR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 478.57, ALogP 3.81, HBA 5, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(CNS(C)(=O)=O)cc4)cc23)c1
InChIKey: MYLPKVZOKNWTDT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.6, ALogP 3.49, HBA 5, HBD 3, PSA 115.39, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1)N/N=C/c1ccccc1O
InChIKey: PDXDUBHKSJPSBR-SXSSDGSKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Escherichia coli using Z-Phe-Arg-AMC as substrate incubated for 5 mins prior to substrate addition by spectrofluorometry
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 266.3, ALogP 2.56, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1ccccc1O
InChIKey: IYOAQCIMCXLKLV-MJOGEOKXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Escherichia coli using Z-Phe-Arg-AMC as substrate incubated for 5 mins prior to substrate addition by spectrofluorometry
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 310.31, ALogP 2.28, HBA 5, HBD 2, PSA 80.15, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc([N+](=O)[O-])c1O
InChIKey: IPLZMCMOVLMPTM-FXIKFWFJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Escherichia coli using Z-Phe-Arg-AMC as substrate incubated for 5 mins prior to substrate addition by spectrofluorometry
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 431.4, ALogP 2.5, HBA 9, HBD 2, PSA 141.75, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)N/N=C/c2ccccc2O)cc([N+](=O)[O-])c1OC
InChIKey: GTSXMUWLYJNPIP-FIQDDSDUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Escherichia coli using Z-Phe-Arg-AMC as substrate incubated for 5 mins prior to substrate addition by spectrofluorometry
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 371.35, ALogP 2.48, HBA 7, HBD 2, PSA 123.29, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)/C=C/c2cc(OC)c(OC)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: FSQGOILRNITUMS-VKGNWJIDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Escherichia coli using Z-Phe-Arg-AMC as substrate incubated for 5 mins prior to substrate addition by spectrofluorometry
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.37, ALogP 2.4, HBA 10, HBD 2, PSA 175.66, QED 0.25
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1ccccc1O
InChIKey: NPVIJJWTRAVAKR-SFQUDFHCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Escherichia coli using Z-Phe-Arg-AMC as substrate incubated for 5 mins prior to substrate addition by spectrofluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.48, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): COc1ccc2cc(O)c(C(=O)N/N=C/c3c(O)ccc4ccccc34)cc2c1
InChIKey: DWEDWTTYILNMGD-ZMOGYAJESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.41, ALogP 4.18, HBA 5, HBD 3, PSA 91.15, QED 0.36
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: OSTYBVSJHSXDBH-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.52, ALogP 4.31, HBA 7, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): CCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: CCHJJXMWNNECOU-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 513.55, ALogP 4.56, HBA 7, HBD 3, PSA 122.16, QED 0.41
Compound (SMILES): CCCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: HYKNSYOVFSMIHV-WJOKGBTCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527.57, ALogP 4.95, HBA 7, HBD 3, PSA 122.16, QED 0.37
Compound (SMILES): CCCCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: UUQIELYOJRQZIE-JGCGQSQUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 541.6, ALogP 5.34, HBA 7, HBD 3, PSA 122.16, QED 0.33
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: TURKOZADAUULDM-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.96, ALogP 4.96, HBA 7, HBD 3, PSA 122.16, QED 0.4
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(Cl)cccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: UWUVZKFRTHKFGR-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.96, ALogP 4.96, HBA 7, HBD 3, PSA 122.16, QED 0.4
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3cc(Cl)ccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: CKHIOYBFMDZBTN-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 533.96, ALogP 4.96, HBA 7, HBD 3, PSA 122.16, QED 0.4
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccc(Cl)cc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: FAYICPRPRCQHMD-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 533.96, ALogP 4.96, HBA 7, HBD 3, PSA 122.16, QED 0.4
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(F)c3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: FUOVOICVCWCOJR-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 517.51, ALogP 4.45, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(F)cccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: QLXCUXMVQPHGCW-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.51, ALogP 4.45, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3cc(F)ccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: OTURQPLSERVJKK-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.51, ALogP 4.45, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccc(F)cc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: CELVEDJSTQOXQD-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 517.51, ALogP 4.45, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): CCc1cc(F)c2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: FSXXQAXUJKNDPO-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 531.54, ALogP 4.7, HBA 7, HBD 3, PSA 122.16, QED 0.39
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC
InChIKey: UNCWKKAXUDLWHL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.98, ALogP 4.67, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21
InChIKey: UTPGMJXBHKIZDL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.98, ALogP 4.67, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
InChIKey: GLGNXYJARSMNGJ-VKTIVEEGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc21
InChIKey: RLDIJFHXXAQFAJ-CMLPYJLWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)c2OC
InChIKey: NXKBBURYGABXCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.07, ALogP 4.57, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C12CCN(S(=O)(=O)c1ccccn1)CC2
InChIKey: QCKLRMXEVJTJLE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.51, ALogP 3.48, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): CC(c1ccccn1)N1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12
InChIKey: OAICMHUBSGRQPL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.54, ALogP 5.4, HBA 4, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(C1CCCc3cccnc31)CC2
InChIKey: WWOSIICLWVBNGN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 460.58, ALogP 5.72, HBA 4, HBD 0, PSA 49.33, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12
InChIKey: QSLGMVJJZCKRSJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.54, ALogP 5.15, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ncccc1C1CC1)CC2
InChIKey: RQUFXMDOUJSAEM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.58, ALogP 5.72, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ncccc1O)CC2
InChIKey: NTCIRXMEJKSXTD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.52, ALogP 4.55, HBA 5, HBD 1, PSA 69.56, QED 0.51
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc3ccccc3c1)c1ccccc12
InChIKey: CVAXLHVGKUTCQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.53, ALogP 4.79, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1cccnc1)c1ccccc12
InChIKey: MUKXKOCBOOPKSB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.46, ALogP 3.03, HBA 5, HBD 0, PSA 54.26, QED 0.71
Compound (SMILES): Cc1ccc(N2C(=O)C3(CCN(Cc4nccn4C)CC3)c3ccccc32)cn1
InChIKey: CSWNGHWOPOWQEI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.49, ALogP 3.34, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccc3)nc1)c1ccccc12
InChIKey: XMRQJDILDNJZQW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.54, ALogP 3.82, HBA 6, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): Cc1ccc(N2C(=O)C3(CCN(Cc4nccn4C)CC3)c3ccccc32)cc1C
InChIKey: XJVXTJXBXKHPAZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.53, ALogP 4.25, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(Oc3ccccc3)cc1)c1ccccc12
InChIKey: SERGWFODQGREEY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.57, ALogP 5.42, HBA 5, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIKey: LNXOKMXKYYRNHU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 448.57, ALogP 5.3, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIKey: OENWMSHFDNZIBX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.59, ALogP 6.27, HBA 3, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cccnc3)cc1)c1ccccc12
InChIKey: CBWSYCYKWWEZLZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.58, ALogP 5.66, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccn3)cc1)c1ccccc12
InChIKey: WLOOLBSHDWJCNX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.58, ALogP 5.66, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: PFWCDRDAHPFCDI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.43, ALogP 4.27, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: CPMQCYVAAOTGPW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 1547.67 nM (pChEMBL 5.809999942779541)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): CN(Cc1ccc(Br)cc1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: WYONIVZQGXVCLM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.34, ALogP 4.89, HBA 3, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)cc1
InChIKey: AXLPMHXDZNVJEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): CCc1ccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)cc1
InChIKey: RYJHFWJLEWKOKX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.49, ALogP 4.69, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): CCOc1ccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)cc1
InChIKey: PGJXSPKGOVDXKL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.49, ALogP 4.53, HBA 4, HBD 2, PSA 78.45, QED 0.46
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)c1OC
InChIKey: JSCREBVYSIQJTI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.49, ALogP 4.15, HBA 5, HBD 2, PSA 87.68, QED 0.46
Compound (SMILES): COc1cc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)ccc1Cl
InChIKey: JDMGGQKKVLOEAB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.91, ALogP 4.79, HBA 4, HBD 2, PSA 78.45, QED 0.46
Compound (SMILES): CN(Cc1ccc(Cl)c(F)c1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: JJNXXYJPUSCLHK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.88, ALogP 4.92, HBA 3, HBD 2, PSA 69.22, QED 0.48
Compound (SMILES): COc1cc2[nH]nc(Cc3cccc(C)c3)c2cc1C(=O)N(C)Cc1ccccc1
InChIKey: KBQGFBMMTDKSOJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.49, ALogP 4.74, HBA 3, HBD 1, PSA 58.22, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(Cc3ccccc3Cl)n[nH]c2cc1O
InChIKey: FHZQGSMRKDLGLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): Cc1ccccc1Cc1n[nH]c2cc(O)c(C(=O)N(C)Cc3ccccc3)cc12
InChIKey: FDFPYOCFUPYRNC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(Cc3cccc(F)c3)n[nH]c2cc1O
InChIKey: FLSUWGWDACWSAZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.43, ALogP 4.27, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: LWTLGPPVCNPAAK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)NCc4ccccc4)cc23)c1
InChIKey: ZYXYRQUJGQCPDJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.44, ALogP 4.1, HBA 3, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1
InChIKey: JTCGRDMMRLTULM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O
InChIKey: NMZXGQGWBALBCM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.49, ALogP 4.83, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): COc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1
InChIKey: LYMCNDKUWQJVLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.47, ALogP 4.14, HBA 4, HBD 2, PSA 78.45, QED 0.51
Compound (SMILES): CCc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1
InChIKey: BXXBBGHTMKJYKE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.49, ALogP 4.69, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(Cc3ccc(Cl)cc3)n[nH]c2cc1O
InChIKey: KDTBSDIWWLRHEI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): Cc1ccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)cc1
InChIKey: MOYYATLOUPSVBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): CCc1ccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)cc1
InChIKey: TUGXMSTVNARQNS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.49, ALogP 4.69, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): CN(Cc1ccccc1Br)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: SFTMAFQLUQSSIC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 484.78, ALogP 5.55, HBA 3, HBD 2, PSA 69.22, QED 0.39
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: MPBZQJGYFYORPA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.88, ALogP 4.92, HBA 3, HBD 2, PSA 69.22, QED 0.48
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: QJNQBCASDNXYIB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.88, ALogP 4.92, HBA 3, HBD 2, PSA 69.22, QED 0.48
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(Cl)c4)n[nH]c3cc2O)cc1
InChIKey: CDUSWPZAZNYPIC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.91, ALogP 4.79, HBA 4, HBD 2, PSA 78.45, QED 0.46
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(Cl)c4)n[nH]c3cc2O)cc1OC
InChIKey: CJJQNNCGKPPNJL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.94, ALogP 4.8, HBA 5, HBD 2, PSA 87.68, QED 0.41
Compound (SMILES): CN(Cc1cccc(NS(C)(=O)=O)c1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: ZWMTVCUEGCIPFL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 498.99, ALogP 4.16, HBA 5, HBD 3, PSA 115.39, QED 0.35
Compound (SMILES): CN(Cc1ccc(CNS(C)(=O)=O)cc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: KBWLLBQRVQWYAU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 513.02, ALogP 3.83, HBA 5, HBD 3, PSA 115.39, QED 0.33
Compound (SMILES): Oc1ccc2c(C3CCCC3)n[nH]c2c1
InChIKey: BTPBKPOLTSJUBU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 202.26, ALogP 2.93, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): Oc1ccc(-c2n[nH]c3cc(O)ccc23)cc1
InChIKey: MUAYFXCYAHFDBS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 226.24, ALogP 2.64, HBA 3, HBD 3, PSA 69.14, QED 0.6
Compound (SMILES): N#CC(CC1CCCCC1)c1n[nH]c2cc(O)ccc12
InChIKey: AOMNIOAFHKBEKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 269.35, ALogP 3.85, HBA 3, HBD 2, PSA 72.7, QED 0.89
Compound (SMILES): Cc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1
InChIKey: NVKZVXHMVWYHEZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.74, ALogP 3.84, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): Nc1nc(Cl)cc(Cc2ccc(Cl)cc2)n1
InChIKey: WIVXYQQFYRPUPN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.12, ALogP 2.96, HBA 3, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: NBCYNPWWMQEIPD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 267.29, ALogP 1.96, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): CCCN(C)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: DWMHYASSCJWRGH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.4, ALogP 3.34, HBA 3, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: VYXWJZASHHQENJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.42, ALogP 3.73, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): COCCN(C)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: RCFURZIESHEDQE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.4, ALogP 2.58, HBA 4, HBD 2, PSA 78.45, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: SERWHZWZIWJIEV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.44, ALogP 4.13, HBA 3, HBD 2, PSA 69.22, QED 0.55
Compound (SMILES): CN(C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O)c1ccco1
InChIKey: WVEDSMDFFPPHHH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.37, ALogP 3.73, HBA 4, HBD 2, PSA 82.36, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2c(CCc3ccccc3)n[nH]c2cc1O
InChIKey: RDACNCXJMVIJJU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.47, ALogP 4.33, HBA 3, HBD 2, PSA 69.22, QED 0.52
Compound (SMILES): CN(Cc1ccccc1F)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: ZOOYNUNDPUONBJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.43, ALogP 4.27, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): CN(Cc1ccccc1Cl)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: GXKCJNGRIAMMGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): CN(Cc1ccccc1Br)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: GWIZKEIEZXYFHX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.34, ALogP 4.89, HBA 3, HBD 2, PSA 69.22, QED 0.45