lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCNCC1.O=C(O)C(F)(F)F
InChIKey: ADWQXAVRRYTPRI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 416.48, ALogP 2.56, HBA 7, HBD 5, PSA 136.72, QED 0.49
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCN(C)CC1.O=C(O)C(F)(F)F
InChIKey: OXNMKQGWJHWKPY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.51, ALogP 2.91, HBA 7, HBD 4, PSA 127.93, QED 0.55
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNC)CC1.O=C(O)C(F)(F)F
InChIKey: FIPQBMXTZJHPGG-ZGTDKVADSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 458.56, ALogP 3.59, HBA 7, HBD 5, PSA 136.72, QED 0.41
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](C(=O)OC)C1
InChIKey: HZKCDCAKMOYYJQ-OLZOCXBDSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 459.5, ALogP 3.15, HBA 8, HBD 4, PSA 150.99, QED 0.46
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](C(=O)O)C1
InChIKey: LMULWMIHUXAPGS-NEPJUHHUSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 445.47, ALogP 3.07, HBA 7, HBD 5, PSA 161.99, QED 0.43
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CC(O)C1
InChIKey: ICDPIRXSKRGAJV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.44, ALogP 2.34, HBA 7, HBD 5, PSA 144.92, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CO)C1
InChIKey: HPVRNFBFJICRER-QWHCGFSZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 431.49, ALogP 2.97, HBA 7, HBD 5, PSA 144.92, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](O)CC1
InChIKey: AGCBXJNKHQWJMV-JOCQHMNTSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 431.49, ALogP 3.12, HBA 7, HBD 5, PSA 144.92, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](O)CC1
InChIKey: AGCBXJNKHQWJMV-BETUJISGSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 431.49, ALogP 3.12, HBA 7, HBD 5, PSA 144.92, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](CO)CC1
InChIKey: CBFFXJDNXRRYHH-OKILXGFUSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.52, ALogP 3.36, HBA 7, HBD 5, PSA 144.92, QED 0.44
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CO)CC1
InChIKey: CBFFXJDNXRRYHH-HDJSIYSDSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 445.52, ALogP 3.36, HBA 7, HBD 5, PSA 144.92, QED 0.44
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1
InChIKey: JLRLJGRLKMITSJ-DLBZAZTESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.6, ALogP 3.31, HBA 8, HBD 4, PSA 137.16, QED 0.43
Compound (SMILES): C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIKey: IUUGIOMYSFREGO-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 394.41, ALogP 2.47, HBA 8, HBD 3, PSA 117.99, QED 0.45
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: ULLOWVAJQIOLKJ-LBPRGKRZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.43, ALogP 3.42, HBA 6, HBD 3, PSA 106.58, QED 0.42
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIKey: XJJXCURLOLPTOV-LBPRGKRZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.45, ALogP 2.82, HBA 6, HBD 3, PSA 112.37, QED 0.43
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIKey: RXIGCYRHUNTOAZ-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.43, ALogP 3.59, HBA 6, HBD 2, PSA 93.07, QED 0.51
Compound (SMILES): C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: ORAKRBLBWOVZSD-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.4, ALogP 2.07, HBA 8, HBD 3, PSA 124.4, QED 0.43
Compound (SMILES): C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIKey: RVTPASXIVVSLSI-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 382.4, ALogP 2.25, HBA 8, HBD 2, PSA 110.89, QED 0.52
Compound (SMILES): C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: QBRXLCMDYVGYLD-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.4, ALogP 2.07, HBA 8, HBD 3, PSA 124.4, QED 0.43
Compound (SMILES): C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIKey: HYNHVVWFEAQTSQ-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.41, ALogP 1.47, HBA 8, HBD 3, PSA 130.19, QED 0.42
Compound (SMILES): C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23
InChIKey: XKAGAANVUVPZPH-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.43, ALogP 1.68, HBA 9, HBD 5, PSA 143.21, QED 0.14
Compound (SMILES): C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23
InChIKey: PGGOXLGRXYEHIB-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.43, ALogP 1.55, HBA 10, HBD 3, PSA 141.56, QED 0.31
Compound (SMILES): C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIKey: RLVQQMZIWWFBPH-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.4, ALogP 2.25, HBA 8, HBD 2, PSA 110.89, QED 0.52
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: FUXRIKOZGPOPDN-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.42, ALogP 2.81, HBA 7, HBD 3, PSA 119.47, QED 0.42
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23
InChIKey: SCGUPZARFOCHOD-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.45, ALogP 2.42, HBA 8, HBD 5, PSA 138.28, QED 0.13
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23
InChIKey: OGYDWTUATDVJEG-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.45, ALogP 2.3, HBA 9, HBD 3, PSA 136.63, QED 0.31
Compound (SMILES): C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23
InChIKey: ZGPDFKYQHBHSHB-LBPRGKRZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 393.42, ALogP 2.99, HBA 7, HBD 2, PSA 105.96, QED 0.51
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QRBQWXYKYOJHCY-CVTNGHOSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 816.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YZUQFAROCPSMBL-REXJZNOJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 613.48
Compound (SMILES): O=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: URSLEHKVHAOWPQ-LMXXTMHSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.33
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCCOCCNC(=O)c6ccc(C(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@@H]98)cc7)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QPZGQBBGKVWOLN-BNSDNVOXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as release of phosphate from glucose-1-phosphate after 25 mins using malachite green staining
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1051.4
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: IGDYOIZCZLFYRW-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(O)c(O)c1
InChIKey: MMHQCENUMPAZLG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 345.36, ALogP 3.39, HBA 6, HBD 2, PSA 88.24, QED 0.44
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(Cl)cc1
InChIKey: VXSROGKYXWCOFN-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 347.81, ALogP 4.63, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIKey: UIPKFDFRAFOYMJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: CTEOJQGHYWPXFG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1
InChIKey: NOLNQMFTDAFHCP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 4.12, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1F
InChIKey: AMVBNHDFNRVPQA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 32110 nM (pChEMBL 4.489999771118164)
Descriptors: MW 349.34, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccccc1
InChIKey: HUKYIRBGIHBTTC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 3.98, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(-c2ccccc2)cc1
InChIKey: CASCWMDKZDIOHH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 389.46, ALogP 5.65, HBA 4, HBD 0, PSA 47.78, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Cn2c(-c3ccccn3)nc3ccccc32)cc1
InChIKey: REQJJPAMXNTFPN-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.39, ALogP 3.99, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C(=O)Cn2c(-c3ccccn3)nc3ccccc32)c1
InChIKey: QQLKHPXVRFVHMI-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 373.41, ALogP 4, HBA 6, HBD 0, PSA 66.24, QED 0.48
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KFVUSZPWUZBAPF-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICVTXAUKIHJDGV-BXEHRHDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.51, ALogP 3.45, HBA 8, HBD 0, PSA 101.27, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-ZNKMMSAYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-JEEZTOBCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3cc(Br)oc3Br)C[C@]21C
InChIKey: USTSOTFFGSVWIP-LNYQLWRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.26, ALogP 4.53, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](N2CCOCC2)CC1.Cl
InChIKey: BUGXPTPIBQESNT-BHQIMSFRSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 500.6, ALogP 3.46, HBA 8, HBD 4, PSA 137.16, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](N2CCOCC2)CC1.Cl
InChIKey: BUGXPTPIBQESNT-OKZTUQRJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 500.6, ALogP 3.46, HBA 8, HBD 4, PSA 137.16, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](CN2CCOCC2)CC1.Cl
InChIKey: KZFJVKXIUAFLEA-GNXQHMNLSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 514.62, ALogP 3.7, HBA 8, HBD 4, PSA 137.16, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CN2CCOCC2)CC1.Cl
InChIKey: KZFJVKXIUAFLEA-YHSIFKNPSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 514.62, ALogP 3.7, HBA 8, HBD 4, PSA 137.16, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCN1CCOCC1
InChIKey: WURSGCMBSCSYOG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.5, ALogP 2.29, HBA 8, HBD 4, PSA 137.16, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCN1CCN(C)CC1
InChIKey: IAVMWVMXDJRTHT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.55, ALogP 2.2, HBA 8, HBD 4, PSA 131.17, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(OC)cc1
InChIKey: BYAGRVGRUDLLDR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.47, ALogP 3.89, HBA 7, HBD 4, PSA 133.92, QED 0.44
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(OC)c(F)c1
InChIKey: UJJGSANFFCIQAA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.46, ALogP 4.03, HBA 7, HBD 4, PSA 133.92, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N(C)C)cc1
InChIKey: DUZQFEYYCHLFMU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.51, ALogP 3.94, HBA 7, HBD 4, PSA 127.93, QED 0.43
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: QJYYBJJIRLBFHF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.58, ALogP 3.71, HBA 8, HBD 4, PSA 137.16, QED 0.36
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: COYJFRAHOXFIGH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.59, ALogP 3.63, HBA 8, HBD 4, PSA 131.17, QED 0.38
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N2CCNCC2)cc1
InChIKey: FJSRCZVWKFIJME-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 493.56, ALogP 3.29, HBA 8, HBD 5, PSA 139.96, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(-n2cccc2)cc1
InChIKey: YPTCAPKUIWGGHD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.52, ALogP 4.67, HBA 7, HBD 4, PSA 129.62, QED 0.31
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N2CCCC2)cc1
InChIKey: MJWFHKAAYYXAGT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.55, ALogP 4.48, HBA 7, HBD 4, PSA 127.93, QED 0.39
Compound (SMILES): CCNC(=O)c1cc(C(=O)Nc2c(C(=O)NCC)noc2-c2cc(C(C)C)c(O)cc2O)on1
InChIKey: RCEBRZRZEORPHG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.47, ALogP 2.62, HBA 9, HBD 5, PSA 179.82, QED 0.33
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(CC)on1
InChIKey: HGVIRYRWXZFDIP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.45, ALogP 3.43, HBA 8, HBD 4, PSA 150.72, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(C(C)=O)on1
InChIKey: BMGZJUJBDXXAPA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.43, ALogP 3.07, HBA 9, HBD 4, PSA 167.79, QED 0.4
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sccc1C
InChIKey: UOWFKIGORLIVGO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.5, ALogP 4.25, HBA 7, HBD 4, PSA 124.69, QED 0.46
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(Br)o1
InChIKey: QHBGODMNUWGYJV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.3, ALogP 4.23, HBA 7, HBD 4, PSA 137.83, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(-c2ccccc2)on1
InChIKey: FZPHUKKDQKAOAI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.49, ALogP 4.53, HBA 8, HBD 4, PSA 150.72, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sc(-c2ccncc2)nc1C
InChIKey: SLSONMHBOHPNMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.57, ALogP 4.71, HBA 9, HBD 4, PSA 150.47, QED 0.28
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1nc(C)c(-c2ccc(F)cc2)s1
InChIKey: ZBLJDTBAHMXIQE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.57, ALogP 5.45, HBA 8, HBD 4, PSA 137.58, QED 0.25
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sc(C)nc1C
InChIKey: GQCOSHUSIBPXGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.51, ALogP 3.95, HBA 8, HBD 4, PSA 137.58, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cccc2cccnc12
InChIKey: QOYMBQWRJBAHPY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.49, ALogP 4.43, HBA 7, HBD 4, PSA 137.58, QED 0.33
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1oc2ccccc2c1C
InChIKey: DNGLANSVNJWQST-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.49, ALogP 4.93, HBA 7, HBD 4, PSA 137.83, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1oc2ccc(OC)cc2c1C
InChIKey: DROWHHVGEAPFRC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 493.52, ALogP 4.94, HBA 8, HBD 4, PSA 147.06, QED 0.28
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc2ccccc2n1C
InChIKey: DSZDYWQJKXZWOZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.51, ALogP 4.37, HBA 7, HBD 4, PSA 129.62, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2cc[nH]c2c1
InChIKey: RKZLDDWBCRFJFY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.48, ALogP 4.36, HBA 6, HBD 5, PSA 140.48, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2ccn(C)c2c1
InChIKey: HEFIKPPTWIHVQO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.51, ALogP 4.37, HBA 7, HBD 4, PSA 129.62, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2ccsc2c1
InChIKey: AWXZZMFRGLHHFY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.53, ALogP 5.09, HBA 7, HBD 4, PSA 124.69, QED 0.31
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2ncoc2c1
InChIKey: JYBQWXLFLUGABE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.45, ALogP 4.02, HBA 8, HBD 4, PSA 150.72, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccco1
InChIKey: IQOVYMXBAHUTBZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 399.4, ALogP 3.47, HBA 7, HBD 4, PSA 137.83, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(C)o1
InChIKey: CBVNNEQUGNUOEG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 413.43, ALogP 3.78, HBA 7, HBD 4, PSA 137.83, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(CN2CCOCC2)on1
InChIKey: BDBBWEVUODWYQD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.52, ALogP 2.7, HBA 10, HBD 4, PSA 163.19, QED 0.36
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NCc1sccc1C
InChIKey: UDIGLEOGQYIBNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.88, ALogP 4.14, HBA 7, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NCc1ccc(OC)cc1
InChIKey: SURLAOAQRDUOFO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.85, ALogP 3.78, HBA 7, HBD 4, PSA 116.85, QED 0.46
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC1CCCCC1
InChIKey: OOHHYUCVSBGXHT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.84, ALogP 3.9, HBA 6, HBD 4, PSA 107.62, QED 0.63
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC1CCN(C)CC1
InChIKey: FPBCOFYFVBCSPA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.86, ALogP 2.66, HBA 7, HBD 4, PSA 110.86, QED 0.62
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: VZKQWUSMUDKQQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 453.54, ALogP 5.12, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): O=C(O)COc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: OIFHSEKQRSFXLI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.53, ALogP 4.52, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccc(F)cc3)c3ccc(F)cc3)ccc2=O)c1
InChIKey: GMNURAWFNKMGGJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.52, ALogP 5.4, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2=O)c1
InChIKey: UIHMHRSBFNNAHK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 522.43, ALogP 6.43, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)c2ccc(=O)n(CCCc3cccc(OCC(=O)O)c3)c2)cc1
InChIKey: CTUGUUZDYUQBCO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 481.59, ALogP 5.74, HBA 4, HBD 1, PSA 68.53, QED 0.31
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)c2ccc(=O)n(CCCc3cccc(OCC(=O)O)c3)c2)cc1
InChIKey: VAMJAMNDXCMSIY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 513.59, ALogP 5.14, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): O=C(O)COc1cccc(OCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: FCFSDBQRYVABQI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 455.51, ALogP 4.57, HBA 5, HBD 1, PSA 77.76, QED 0.38
Compound (SMILES): CC(Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIKey: UUNFQWIWZKSWEX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.57, ALogP 5.51, HBA 4, HBD 1, PSA 68.53, QED 0.33
Compound (SMILES): CCC(Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIKey: GUOBNAXANFXZDM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.59, ALogP 5.9, HBA 4, HBD 1, PSA 68.53, QED 0.29
Compound (SMILES): CC(C)(Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIKey: JWOPHOSLXMHSGE-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.59, ALogP 5.9, HBA 4, HBD 1, PSA 68.53, QED 0.31
Compound (SMILES): O=C(O)CCCOc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: YSAWWZIJDSCHNC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.59, ALogP 5.9, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): O=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: VMMHBVUKRFYWDE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.58, ALogP 5.3, HBA 5, HBD 1, PSA 81.42, QED 0.28
Compound (SMILES): O=C(O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccccc2)c1
InChIKey: ZZXUPECLXIJHQB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 507.63, ALogP 6.45, HBA 3, HBD 1, PSA 66.84, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1
InChIKey: LNXLQFQNRWWWLC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 537.66, ALogP 6.46, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): O=C(O)C(CCCCCCOP(=O)(O)O)OP(=O)(O)O
InChIKey: XJCPKCPEWWOZEP-UHFFFAOYSA-N
Target: 2-dehydro-3-deoxyphosphooctonate aldolase (SINGLE PROTEIN), Neisseria meningitidis serogroup B (strain MC58)
UniProt: Q9JZ55
Assay: Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells using PEP as substrate after 10 to 15 mins by Michaelis-Menten equation
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.17, ALogP 0.61, HBA 5, HBD 5, PSA 170.82, QED 0.27
Compound (SMILES): Cl.NCC(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O
InChIKey: HPVMKTMNTARBBJ-WCCKRBBISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.21, ALogP -3.31, HBA 6, HBD 4, PSA 141.83, QED 0.23
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: TZDKFFYULWWLQM-FHAQVOQBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.23, ALogP -2.92, HBA 6, HBD 4, PSA 141.83, QED 0.24
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: IXBBXEGJGNNZIU-YDYUUSCQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.29, ALogP -2.28, HBA 6, HBD 4, PSA 141.83, QED 0.25
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: QUHLQUCMPKSDJJ-WSZWBAFRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.32, ALogP -1.89, HBA 6, HBD 4, PSA 141.83, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O.Cl
InChIKey: DFOZRHVKEVIVQC-BFAMOKSNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.32, ALogP -1.89, HBA 6, HBD 4, PSA 141.83, QED 0.26
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O
InChIKey: FAYPIDCOJBHMHD-ACMTZBLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP -1.69, HBA 6, HBD 4, PSA 141.83, QED 0.28
Compound (SMILES): Cl.NCCCC[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O
InChIKey: WQLLWKPZRQBINN-WSZWBAFRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.33, ALogP -2.81, HBA 7, HBD 5, PSA 167.85, QED 0.14
Compound (SMILES): Cl.O=C(CN1C(=O)C[C@H](NC(=O)[C@@H]2CCCN2)C1=O)NO
InChIKey: TUJJYZQEDHDELJ-LEUCUCNGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.27, ALogP -2.51, HBA 6, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O
InChIKey: UBHTVWLIVQMVDC-ACMTZBLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.33, ALogP -1.99, HBA 7, HBD 5, PSA 162.06, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CEQMEILRVSCKGT-FXTUREPZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (unknown origin) using L-leucine-beta-naphthylamide as substrate after 15 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.61, ALogP 0.51, HBA 6, HBD 4, PSA 153.27, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=O)C3)cc1OC
InChIKey: RKTKQLKLFLJLGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.39, ALogP 4.42, HBA 6, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1OC
InChIKey: FNRMRKUDHUGJBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.39, ALogP 3.4, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2NC(=O)C3)cc1OC
InChIKey: JMTPDKKHFRBZAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.38, ALogP 3.54, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(C)cc2NC(=O)C3)cc1OC
InChIKey: FLIWVEYTAZJTHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.42, ALogP 3.71, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(C#N)cc2NC(=O)C3)cc1OC
InChIKey: TYFQPVKAOZXHTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.4, ALogP 3.27, HBA 7, HBD 2, PSA 109.16, QED 0.71
Compound (SMILES): CCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(OC)c(OC)c3)nc1-2
InChIKey: AYCAETNDBSEFRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.44, ALogP 3.96, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIKey: RYDMGXWMEAHQPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.81, ALogP 4.04, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIKey: UBCZYKUPGHNRGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.81, ALogP 4.04, HBA 5, HBD 2, PSA 76.14, QED 0.73