lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ISYZGTRQOHXEJA-FCDQGJHFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 815.96, ALogP 9.65, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): C[C@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: CGZXQBNAWSMHFF-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.36, ALogP 5.3, HBA 10, HBD 1, PSA 135.26, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC3OC=NC3C=C2)[nH]1
InChIKey: PTTHXWHSGFRYLP-HNMULJTMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 493.65, ALogP 3.98, HBA 6, HBD 2, PSA 99.68, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)C[C@H]1C
InChIKey: FRYJNJTUMJQBEB-MRXNPFEDSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type Slack (unknown origin) expressed in HEK293 cells measured by whole-cell electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)[nH]1
InChIKey: LVBJLNXVNGDXNM-RPBOFIJWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 548.73, ALogP 5.18, HBA 7, HBD 2, PSA 105.14, QED 0.29
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: XYGBNRINQSQNJG-IQDHSYJRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT degradation in MS21-resistant human SW620 cells harboring KRAS/BRAF mutant assessed as reduction in total AKT level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1114.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: ATMXJCYXICJPMG-FTJBHMTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 545.73, ALogP 5.76, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cnccn3)cc2)[nH]1
InChIKey: DDCDBKDXBVPBNH-FTJBHMTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 528.7, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)c3ccccc3)[nH]c2=O)c2ccccc2c1Cl
InChIKey: ORZQWCVWJWOYDJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.92, ALogP 6.57, HBA 4, HBD 1, PSA 64.09, QED 0.29
Compound (SMILES): CC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O
InChIKey: BWQHPFYQJHFPHN-SECBINFHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in cGAS knockout human THP-1 cells harboring IRF-inducible luciferase reporter construct assessed as increase in relative fluorescence unit incubated for 12 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccncc3nc2OC)o1
InChIKey: ZRFLMIZPTHEEJS-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 547.7, ALogP 5.5, HBA 8, HBD 1, PSA 110.45, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2-c2ccccc2)ccc1O
InChIKey: CWMDDHZCTORRMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human KDM3A preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(1-21)K9Me2-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.36, ALogP 2.94, HBA 4, HBD 3, PSA 99.52, QED 0.66
Compound (SMILES): Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br
InChIKey: PGYFUNHIFMBZCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.05, ALogP 2.35, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12
InChIKey: QNSPJOAEPRYOBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at PPARgamma (unknown origin) assessed as increase in fluorescein labeled PRIP/RAP250 coactivator peptide requirement by Lanthascreen TR-FRET assay
Measurement: EC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 518.57, ALogP 7.62, HBA 6, HBD 3, PSA 88.38, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3n(C)c2=O)[nH]1
InChIKey: XLXMVDANDBLJOJ-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1
InChIKey: XXMBQXWQIGCREG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@@H](O)CO)ccc21
InChIKey: CJVJSGBELMMESS-DIFFPNOSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.38, ALogP 1.41, HBA 5, HBD 2, PSA 78.59, QED 0.89
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(OC)ccc3c2)[nH]1
InChIKey: VOCUPJYYWCXUPO-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: NQFNNZJJOCPZCP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.59, ALogP 6.13, HBA 5, HBD 3, PSA 98.96, QED 0.22
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)cc(F)c3[nH]2)c2c(N)ncnc21
InChIKey: LUKIMGGLSGHDAN-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 326.34, ALogP 2.98, HBA 6, HBD 3, PSA 105.64, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)[nH]1
InChIKey: DDNWDPJEUUPJGI-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cccc(O)c3[nH]1)nn2C1CCOCC1
InChIKey: FPBHABZEDHGIJO-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 350.38, ALogP 2.61, HBA 7, HBD 3, PSA 114.87, QED 0.51
Compound (SMILES): CN[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIKey: NDRARVKETDZHBS-AWEZNQCLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 induced IL-1beta release in LPS/nigericin-treated mouse BMDM cells preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 90 min
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.52, ALogP 1.35, HBA 7, HBD 3, PSA 114.35, QED 0.67
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIKey: XTUNSRVRFCBTOR-VWNXMTODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C1CCC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: QACGPGCXRCOZSX-WDYNHAJCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 585.79, ALogP 6.68, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): Nc1cc(Br)cc2[nH]ncc12
InChIKey: JORDVWJEXMDSBI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cc2)ccc1O
InChIKey: ITMKUXMZMOBJES-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.27, ALogP 1.25, HBA 7, HBD 4, PSA 154.69, QED 0.45
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KBSUKSFOQICUON-LKFCYVNXSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in overexpressing human A-172 cells
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(CC)nc3cc2OC)[nH]1
InChIKey: PCYLOOUDRYDZKH-IHLOFXLRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 599.82, ALogP 6.79, HBA 6, HBD 2, PSA 100.21, QED 0.19
Compound (SMILES): N#Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIKey: JCBKPNPCGNTAQN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nn(C)cc3c2)[nH]1
InChIKey: GSBGMIOHBWZCMF-NOZRDPDXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.68, ALogP 4.78, HBA 6, HBD 2, PSA 95.91, QED 0.37
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
InChIKey: FYEBEZDMANQCNO-NAKRPHOHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 560.71, ALogP 6.73, HBA 6, HBD 1, PSA 88.33, QED 0.25
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
InChIKey: CTAJIUHHCUXXNI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant (unknown origin) expressed in Escherichia coli Rosetta2 (DE3) (NEB) cells in presence of ATP
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 504.55, ALogP 1.24, HBA 10, HBD 2, PSA 145.48, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ncccc23)ccc1O
InChIKey: DIURAOCBPHFCPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human KDM3A preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(1-21)K9Me2-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 1.82, HBA 5, HBD 3, PSA 112.41, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cn2)ccc1O
InChIKey: AUTPWJQNUXXRBG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.26, ALogP 0.65, HBA 8, HBD 4, PSA 167.58, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIKey: LFKMEUIGEGSJAQ-SXOMAYOGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCOCC1
InChIKey: BSAIWOVMAFXWGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: In vitro kinase assay: This assay is relatively simple, reasonably sensitive, and the peptide substrate can be adjusted both in terms of sequence and concentration to meet the assay requirements. Other exemplary kinase assays are detailed in U.S. Pat. No. 5,759,787 and U.S. application Ser. No. 12/728,926, both of which are incorporated herein by reference.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.38, ALogP 2.61, HBA 7, HBD 3, PSA 114.87, QED 0.51
Compound (SMILES): Nc1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)nc1
InChIKey: VHRHISVDVXQRMH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 15 mins followed by substrate addition and measured after 15 mins using H3(1-21)K9Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 303.28, ALogP 0.32, HBA 7, HBD 5, PSA 150.46, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: FDJSQHVHCVOQLN-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)[nH]1
InChIKey: ANZQYGJNTXEGBA-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 533.69, ALogP 5.89, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: ZBMILIUDWNGSSH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.35, ALogP 1.05, HBA 6, HBD 4, PSA 131.86, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCNCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: MYORKXGAGCDMPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 498.97, ALogP 3.69, HBA 7, HBD 2, PSA 100.11, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2CC)[nH]1
InChIKey: MZCMRPRNHRPNAJ-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 543.76, ALogP 6.31, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: VMWGQRJJRHORGQ-FTJBHMTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.71, ALogP 6.03, HBA 7, HBD 1, PSA 97.56, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1
InChIKey: DWSUDVIZAAHXQY-VEEOACQBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 611.83, ALogP 7.11, HBA 6, HBD 2, PSA 100.21, QED 0.18
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: CGZXQBNAWSMHFF-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant (unknown origin) expressed in Escherichia coli Rosetta2 (DE3) (NEB) cells in presence of ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 673.36, ALogP 5.3, HBA 10, HBD 1, PSA 135.26, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)o1
InChIKey: OTDRPXYPNVACGD-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 534.68, ALogP 6.16, HBA 6, HBD 1, PSA 88.33, QED 0.3
Compound (SMILES): Nc1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: JCSJQUCGCIEKPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.29, ALogP 0.93, HBA 6, HBD 5, PSA 137.57, QED 0.52
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)c1
InChIKey: AGVFYPDLNPHKER-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 552.58, ALogP 5.53, HBA 6, HBD 3, PSA 111.85, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)o1
InChIKey: UWIASJNPIIGSRX-FTJBHMTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 576.74, ALogP 5.41, HBA 8, HBD 1, PSA 106.67, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3nccnc3cc2OC)[nH]1
InChIKey: MDGXAKPJTXGCJJ-RPWUZVMVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 546.72, ALogP 5.24, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(Br)c(C=O)nc23)ncc1C#N
InChIKey: NOUIZFGCDUKJHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant (unknown origin) expressed in Escherichia coli Rosetta2 (DE3) (NEB) cells in presence of ATP
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 457.29, ALogP 2.73, HBA 8, HBD 2, PSA 121.93, QED 0.41
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1
InChIKey: BPGNCVTVTQPXKS-PXJZQJOASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 570.78, ALogP 6.04, HBA 6, HBD 2, PSA 94.22, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](C)C(=O)N(C)C=C2
InChIKey: DIOZLEANHAFFJH-SECBINFHSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.29, ALogP 2.25, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1
InChIKey: STKSULQULJWEMU-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Nox2 Assay: Cells: Human blood was purchased in buffy coat, prepared the same day for isolation of neutrophils, from Labjoy AB, Lund, Sweden. Blood components were separated by density gradient centrifugation using Ficoll-Paque Plus. Plasma, PBMCs and Ficoll were removed before erythrocytes were removed by dextran sedimentation. Remaining erythrocytes were lyses before neutrophils were washed and counted. Isolated neutrophils were kept on ice resuspended in HBSS without Mg and Ca until assayed.Buffers: The isoluminol buffer contained Isoluminol (0.175 mg/ml) and HRP fraction II (1.75 U/ml). The buffer was prepared by diluting these ingredients at 4× working concentration in HBSS.Procedures: Compounds (Nox inhibitors) were diluted at 4× working concentration and titrated from 100 μM to 0.006 μM in 1:4 steps. PMA was diluted in Isoluminol buffer at 4× working concentration for a final concentration of 30 ng/ml. Compounds had a final DMSO concentration of 1% in the wells; therefore a DMSO control of 1% was included on the plates. 25 μl diluted compound or control/well were added to a white 96-well plate. 25 μl/well of PMA diluted in Isoluminol buffer was added to each well. To non-stimulated control wells only Isoluminol buffer was added. Neutrophils were washed and resuspended at 2×106 cells/ml in HBSS with Mg and Ca just before adding 50 μl of the neutrophil cell suspension/well, which was followed by immediate initiation of luminescence measurement. Luminescence was measured using a FluoStar Optima (BMG Labtech). Graphs were performed using Prism 5 for Mac OS X (Prism 5.0 Software, San Diego Calif. USA). Inhibitors were evaluated at 50% inhibition (IC50) in comparison to cell control without inhibitor present.
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 419.53, ALogP 3.15, HBA 8, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3nc2OC)o1
InChIKey: SPRMKKWNBGDRLB-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 547.7, ALogP 5.5, HBA 8, HBD 1, PSA 110.45, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-n4cccn4)ccc3c2)[nH]1
InChIKey: LGSKPPYSKWOZRH-IAPPQJPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 567.74, ALogP 5.63, HBA 7, HBD 2, PSA 108.8, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)c1
InChIKey: IFWBAIGKQKRJGJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.58, ALogP 5.53, HBA 6, HBD 3, PSA 111.85, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC3SC=NC3C=C2)[nH]1
InChIKey: DAYIQZXDBBYZNJ-HNMULJTMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.72, ALogP 4.69, HBA 6, HBD 2, PSA 90.45, QED 0.42
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: JWXFZMDNUUBYBZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 8043 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.57, ALogP 3.39, HBA 9, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3[nH]c2=O)[nH]1
InChIKey: SVRMBDNTAIBTAK-NOZRDPDXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 517.67, ALogP 4.74, HBA 5, HBD 3, PSA 110.95, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: KGNNMSGRBVKSQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 < 0.495 nM (pChEMBL 9.305000305175781)
Descriptors: MW 541.01, ALogP 3.95, HBA 7, HBD 1, PSA 108.39, QED 0.38
Compound (SMILES): COc1cccc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c12
InChIKey: ZEKMMWTXUQTYFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 2.92, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: BBRYNDYUWCVFAV-SXOMAYOGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 559.76, ALogP 6.15, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: LFWRZTGKNXDMJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.52, ALogP 3.92, HBA 8, HBD 4, PSA 134.06, QED 0.16
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)[nH]1
InChIKey: LPSGBWOQABTCDV-FTJBHMTQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 575.75, ALogP 5.15, HBA 7, HBD 2, PSA 109.32, QED 0.27
Compound (SMILES): CC(C)n1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc21
InChIKey: DWMSSWRQJCJQFL-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC3OC=NC3C=C2)[nH]1
InChIKey: PTTHXWHSGFRYLP-HNMULJTMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 493.65, ALogP 3.98, HBA 6, HBD 2, PSA 99.68, QED 0.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)[nH]1
InChIKey: LVBJLNXVNGDXNM-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 548.73, ALogP 5.18, HBA 7, HBD 2, PSA 105.14, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: ATMXJCYXICJPMG-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 545.73, ALogP 5.76, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cnccn3)cc2)[nH]1
InChIKey: DDCDBKDXBVPBNH-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 528.7, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O
InChIKey: BWQHPFYQJHFPHN-SECBINFHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in STING knockout human THP-1 cells harboring IRF-inducible luciferase reporter construct assessed as increase in relative fluorescence unit incubated for 12 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccncc3nc2OC)o1
InChIKey: ZRFLMIZPTHEEJS-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.7, ALogP 5.5, HBA 8, HBD 1, PSA 110.45, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2-c2ccccc2)ccc1O
InChIKey: CWMDDHZCTORRMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 15 mins followed by substrate addition and measured after 15 mins using H3(1-21)K9Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 348.36, ALogP 2.94, HBA 4, HBD 3, PSA 99.52, QED 0.66
Compound (SMILES): Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br
InChIKey: PGYFUNHIFMBZCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.05, ALogP 2.35, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12
InChIKey: QNSPJOAEPRYOBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at PPARdelta (unknown origin) assessed as increase in fluorescein labeled PRIP/RAP250 coactivator peptide requirement by Lanthascreen TR-FRET assay
Measurement: EC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 518.57, ALogP 7.62, HBA 6, HBD 3, PSA 88.38, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3n(C)c2=O)[nH]1
InChIKey: XLXMVDANDBLJOJ-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1
InChIKey: XXMBQXWQIGCREG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@@H](O)CO)ccc21
InChIKey: CJVJSGBELMMESS-DIFFPNOSSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human TRIM24 bromodomain by BROMOscan method
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.38, ALogP 1.41, HBA 5, HBD 2, PSA 78.59, QED 0.89
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(OC)ccc3c2)[nH]1
InChIKey: VOCUPJYYWCXUPO-RSXGOPAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: NQFNNZJJOCPZCP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 551.59, ALogP 6.13, HBA 5, HBD 3, PSA 98.96, QED 0.22
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)cc(F)c3[nH]2)c2c(N)ncnc21
InChIKey: LUKIMGGLSGHDAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 326.34, ALogP 2.98, HBA 6, HBD 3, PSA 105.64, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)[nH]1
InChIKey: DDNWDPJEUUPJGI-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cccc(O)c3[nH]1)nn2C1CCOCC1
InChIKey: FPBHABZEDHGIJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.38, ALogP 2.61, HBA 7, HBD 3, PSA 114.87, QED 0.51
Compound (SMILES): CN[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIKey: NDRARVKETDZHBS-AWEZNQCLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin stimulated human THP1-ASC-GFP cells assessed as decrease in ASC speck formation preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin by microscopic analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.52, ALogP 1.35, HBA 7, HBD 3, PSA 114.35, QED 0.67
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIKey: XTUNSRVRFCBTOR-VWNXMTODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C1CCC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: QACGPGCXRCOZSX-WDYNHAJCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 585.79, ALogP 6.68, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): Nc1cc(Br)cc2[nH]ncc12
InChIKey: JORDVWJEXMDSBI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cc2)ccc1O
InChIKey: ITMKUXMZMOBJES-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human KDM3A preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(1-21)K9Me2-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.27, ALogP 1.25, HBA 7, HBD 4, PSA 154.69, QED 0.45
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KBSUKSFOQICUON-LKFCYVNXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using 4'-hydroxy diclofenac as substrate incubated for 10 mins by LC/MS/MS analysis
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): N#Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIKey: JCBKPNPCGNTAQN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nn(C)cc3c2)[nH]1
InChIKey: GSBGMIOHBWZCMF-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 504.68, ALogP 4.78, HBA 6, HBD 2, PSA 95.91, QED 0.37
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
InChIKey: FYEBEZDMANQCNO-NAKRPHOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 560.71, ALogP 6.73, HBA 6, HBD 1, PSA 88.33, QED 0.25