lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1101.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1264.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Radioligand binding assay (NPY2R, rat hippocampus)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: BXHZCNWQGSRNJG-AKZQISGYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Dy-635-pNPY from human Y2R expressed in CHO cells by flow cytometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 918.18, ALogP 6.3, HBA 6, HBD 6, PSA 182.13, QED 0.02
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: DHCXLHHNIJCKEW-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of Cy5-[K4]-hpp from human Y4R expressed in CHO cells by flow cytometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 963.24, ALogP 7.39, HBA 7, HBD 7, PSA 194.16, QED 0.01
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki > 8800 nM (pChEMBL 5.056000232696533)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: VIHBCLOGDPFGGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.38, ALogP 4.75, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: DSOWHOSHPUSGFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.57, ALogP 4.19, HBA 5, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2
InChIKey: IRGGXYIIIARJBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.92, ALogP 3.78, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1
InChIKey: YTOGOMGUCNEXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 568.46, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
InChIKey: IUEHDTRLKKNLDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.43, ALogP 2.87, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC#C[C@@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-WMLDXEAASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium channel
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: SUNXHXDJOIXABJ-NSHDSACASA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using NanoGlo substrate incubated for 2 hrs followed by substrate addition by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.18, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1101.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1264.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Radioligand binding assay (human NPY4R, CHO cells)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: DHCXLHHNIJCKEW-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Dy-635-pNPY from human Y2R expressed in CHO cells by flow cytometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 963.24, ALogP 7.39, HBA 7, HBD 7, PSA 194.16, QED 0.01
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1
InChIKey: YTOGOMGUCNEXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 568.46, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
InChIKey: IUEHDTRLKKNLDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 554.43, ALogP 2.87, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum albumin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclinE
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1101.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1264.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63447
Assay: Radioligand binding assay (rat NPY4R, CHO cells)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of SSH2 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium channel
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 0.4% serum albumin
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): N=C(N)N/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: PCNNLOVIGMCHFN-NYYWCZLTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.19, ALogP 0.12, HBA 5, HBD 4, PSA 137.63, QED 0.25
Compound (SMILES): C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21
InChIKey: IMQAZTOPHVBANA-DSYPUSFNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-222 as substrate by spectrophotometric method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.01, ALogP 3.27, HBA 6, HBD 0, PSA 66.65, QED 0.49
Compound (SMILES): C/[S+]=C(/NCCCc1c[nH]cn1)NCCSCc1[nH]cnc1C.Cl.Cl.[Cl-]
InChIKey: ZDZXPMBQVCGWLB-UHFFFAOYSA-M
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig was evaluated
Measurement: Kd = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 353.54, ALogP 1.29, HBA 3, HBD 4, PSA 81.42, QED 0.31
Compound (SMILES): O=C([O-])C(=O)/C=C(\[O-])C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.[Mg+2]
InChIKey: IXQDLFAKYBOBPF-UXTSPRGOSA-L
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): CCOP(=O)([O-])C(=O)NC1CCCCC1.[Li+]
InChIKey: UNVAKRAJEPVVLT-UHFFFAOYSA-M
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.22, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](OP(=O)(O)O)(C(=O)O)C(F)(F)F)C1.[Na+]
InChIKey: COJXFWPMJUITPC-YWJASCBZSA-M
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.14, ALogP -0.92, HBA 8, HBD 7, PSA 237.58, QED 0.17
Compound (SMILES): O=C([O-])c1cc(OC(C(=O)O)P(=O)(O)O)cc(OP(=O)(O)O)c1.[Na+]
InChIKey: BPIYSMOGKQTUST-UHFFFAOYSA-M
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.12, ALogP -0.18, HBA 6, HBD 6, PSA 208.12, QED 0.34
Compound (SMILES): C[C@@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O.[Na+]
InChIKey: UWCJBFWMEUUSAP-OFVDGKJZSA-M
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.17, ALogP -1.4, HBA 7, HBD 7, PSA 228.35, QED 0.24
Compound (SMILES): O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](CF)(OP(=O)(O)O)C(=O)O)C1.[Na+]
InChIKey: OEQXOWGCWNPOLH-NDGFODGGSA-M
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 440.16, ALogP -1.52, HBA 8, HBD 7, PSA 237.58, QED 0.16
Compound (SMILES): O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](OP(=O)(O)O)(C(=O)O)C(F)F)C1.[Na+]
InChIKey: PHSVUZRDRYORKA-QIMFZATRSA-M
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.15, ALogP -1.22, HBA 8, HBD 7, PSA 237.58, QED 0.16
Compound (SMILES): [Na+].[Na+].[O-]N=[N+]([O-])[O-]
InChIKey: JMMCYSCEKRWYEJ-UHFFFAOYSA-M
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P46406
Assay: Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 77.02, ALogP -0.16, HBA 3, HBD 1, PSA 81.72, QED 0.32
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIKey: AYPFGFGBDODFHI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(CO)cn2)cc1.[Na+]
InChIKey: GWPBVPACOMPQDI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 549.65, ALogP 4.29, HBA 9, HBD 2, PSA 136.42, QED 0.28
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: XLZOVRYBVCMCGL-BPNVQINPSA-L
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 337.38, ALogP 0.91, HBA 5, HBD 2, PSA 134.81, QED 0.27
Compound (SMILES): O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1.[Na+]
InChIKey: FVWNNNBCIYRTSW-GWTDSMLYSA-M
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P03962
Assay: Inhibition of yeast ODCase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.21, ALogP -2.86, HBA 9, HBD 6, PSA 199.99, QED 0.31
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCWVFWFKBUGFFR-WRVGQWDESA-C
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1385.14
Compound (SMILES): CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OC)[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RMRNZWWRRJVREO-HDOWNBBXSA-I
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity at FGF1
Measurement: Kd = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 784.7, ALogP -4.3, HBA 21, HBD 5, PSA 373.38, QED 0.09
Compound (SMILES): CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WUCJQLFLVLHVIL-KONCPYJDSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity at FGF1
Measurement: Kd = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 676.58, ALogP -5.43, HBA 19, HBD 7, PSA 352.01, QED 0.09
Compound (SMILES): CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FTFDCJZEGTWVAW-VQOVIEKCSA-I
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity at FGF1
Measurement: Kd = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 756.64, ALogP -5.61, HBA 21, HBD 7, PSA 395.38, QED 0.08
Compound (SMILES): Nc1nc(-c2cccc(-c3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: QBGAEYQOIMOWDV-HMPRVOSNSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 618.63, ALogP 1.76, HBA 13, HBD 5, PSA 212.01, QED 0.17
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+]
InChIKey: PMRBGUDTVXLUJJ-UHFFFAOYSA-L
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 782.86, ALogP 5.73, HBA 9, HBD 6, PSA 242.21, QED 0.09
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+]
InChIKey: TVHUBFOOFGTDDN-UHFFFAOYSA-L
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 883.74, ALogP 6.45, HBA 11, HBD 8, PSA 282.67, QED 0.07
Compound (SMILES): O=S([O-])c1ccc2cc(Cl)ccc2c1.[Na+]
InChIKey: WPUJRAFBFLKUCJ-UHFFFAOYSA-M
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 226.68, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])c2ccccc12)C(C)C.O=CO
InChIKey: DWZKVZIEZUBMEP-XITGISAOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.5, ALogP 1.94, HBA 6, HBD 4, PSA 142.47, QED 0.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: HUHOTPSRCXSNGF-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.57, ALogP -0.76, HBA 8, HBD 7, PSA 204.91, QED 0.06
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: YYEAUEOEXBQHOM-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 532.65, ALogP 0.29, HBA 7, HBD 6, PSA 192.88, QED 0.07
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NNc1ccccc1)C(C)C
InChIKey: NUANDDLZGWEIRT-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.57, ALogP -0.76, HBA 8, HBD 7, PSA 204.91, QED 0.06
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)C[S@@+]([O-])C[C@H](C(N)=O)NC1=O
InChIKey: YMVUJHXTYPJWIN-YROYDFTDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 757.76, ALogP -2.76, HBA 10, HBD 9, PSA 321.5, QED 0.1