lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: HJQXPBKPTGWZCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.68, ALogP 5.09, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Agonist activity at mouse neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293T cells by FMP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cells by FMP assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to recombinant human JAK3 kinase domain by fluorescence polarization assay
Measurement: Kd = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) in presence of 0.1 mM ATP by alpha-screen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor expressed in CHO cells assessed as increase in Ca2+ accumulation level measured after 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by HTRF assay in presence of Km of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00688
Assay: Competitive fluorescence polarization binding assay (FKBP3)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 33260 nM (pChEMBL 4.480000019073486)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-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 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: HJQXPBKPTGWZCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulatory activity at human mGlu4 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.68, ALogP 5.09, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Agonist activity at mouse neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293T cells by FMP assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to recombinant human TYK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells assessed as increase in Ca2+ accumulation level measured after 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by HTRF assay in presence of 2 mM of ATP
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Competitive fluorescence polarization binding assay (FKBP4)
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5351 nM (pChEMBL 5.269999980926514)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 9.99 nM (pChEMBL 8)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)Nc2ccccc2)cn1
InChIKey: RBSWVPMJWNSNOF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.46, ALogP 1.95, HBA 8, HBD 2, PSA 122.39, QED 0.66
Compound (SMILES): CN(C(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21)c1ccccc1
InChIKey: IJMCHXLUVCXHPO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.49, ALogP 1.97, HBA 8, HBD 1, PSA 113.6, QED 0.67
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1CCN2c1cccnc1
InChIKey: BMWCRBOIKFWCIP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.45, ALogP 1.75, HBA 9, HBD 1, PSA 106.18, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: CFUDTPFWDVRVIO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.49, ALogP 2.26, HBA 8, HBD 2, PSA 122.39, QED 0.65
Compound (SMILES): CCc1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: IATYEHMDPAHFJW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.52, ALogP 2.51, HBA 8, HBD 2, PSA 122.39, QED 0.63
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: SDWXGCLOPZJNHT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.54, ALogP 3.07, HBA 8, HBD 2, PSA 122.39, QED 0.61
Compound (SMILES): CCN1CCN(C(=O)c2ccc(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(C)c2)CC1
InChIKey: YKXXNBKVEBNSJR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 572.67, ALogP 2.03, HBA 10, HBD 2, PSA 145.94, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(C)c2)CC1
InChIKey: HIPZDRDXQLICSG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.66, ALogP 2.4, HBA 10, HBD 2, PSA 128.87, QED 0.49
Compound (SMILES): CCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1
InChIKey: BPFCAIMDJPJDIW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 566.62, ALogP 2.37, HBA 10, HBD 2, PSA 128.87, QED 0.47
Compound (SMILES): CN1CCC(NCc2ccc(Nc3ncc4cnn([C@H]5C[C@@H]6CC[C@H]5C6)c4n3)cc2)CC1
InChIKey: GJNRDIJNQAXJRO-MSYCTHLASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.59, ALogP 4.11, HBA 7, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): NC(=O)c1nc(-c2ccc3ncccc3c2)nc2c1[nH]c(=O)n2CCc1ccccc1
InChIKey: HMNRHGMSXMPTCI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 410.44, ALogP 2.68, HBA 6, HBD 2, PSA 119.55, QED 0.46
Compound (SMILES): Clc1ccc2ncnc(NCCCc3ccccc3)c2c1
InChIKey: AWADNAIWKCVBCL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 297.79, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): c1ccc(CSc2nc(N3CCOCC3)c3sccc3n2)cc1
InChIKey: GKMOTHISHLQILT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.48, ALogP 3.82, HBA 6, HBD 0, PSA 38.25, QED 0.53
Compound (SMILES): Clc1ccc2ncnc(NCCOc3ccccc3)c2c1
InChIKey: RAMMQZMJEONUSM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.76, ALogP 3.77, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): c1cncc(CCNc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1
InChIKey: FHTDHDFIXMDGBB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.47, ALogP 4.66, HBA 6, HBD 1, PSA 55.11, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1-c1nc(N)ncc1CC2
InChIKey: VQILVKOCDACKCV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 277.33, ALogP 2.32, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=C(C1CC=CCC1)N1CCCC(c2n[nH]c3ncccc23)C1
InChIKey: ZKXJHGRNGXKUHX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.4, ALogP 3.02, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIKey: QHMXFHRVNFRKSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.51, ALogP 5.15, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Oc2ccc(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: IBXFWTUJQZVKBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.97, ALogP 5.55, HBA 8, HBD 1, PSA 95.43, QED 0.36
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(Cl)cccc3N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: RITFOVDXRPXLIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.96, ALogP 5.69, HBA 8, HBD 0, PSA 95.51, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(cccc3C(F)(F)F)N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: HCGIRXDLCPUVSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.51, ALogP 6.05, HBA 8, HBD 0, PSA 95.51, QED 0.26
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-SANMLTNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1
InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.76, ALogP 6.89, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HPXXLUZXJROKDE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.58, ALogP 5.61, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: ABGSQZNDZKUGFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.61, ALogP 5.91, HBA 5, HBD 1, PSA 89.26, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: IZUIATOTLFSJAY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.66, ALogP 6.73, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: JPKKWLFMDKVIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 530.69, ALogP 6.9, HBA 5, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: NXKQRFWEULRAST-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 559.73, ALogP 6.75, HBA 5, HBD 1, PSA 92.5, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(N)=O)cc2)cc(C(C)(C)C)c1
InChIKey: HWWFGHULORSBIK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.62, ALogP 6.6, HBA 4, HBD 2, PSA 98.21, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: DXGJLPTZLVIFFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 523.68, ALogP 7.2, HBA 4, HBD 1, PSA 75.43, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(=O)N3CCOCC3)cc2)cc(C(C)(C)C)c1
InChIKey: ZMMNTCYSNDWLJU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.71, ALogP 6.97, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ATUFTIJKMARLNY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 528.67, ALogP 6.66, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)c(OC)c1
InChIKey: YOEFXWPAQVJLHB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 362.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)cc1
InChIKey: XDILVFHMVAJWKP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.37, ALogP 3.18, HBA 7, HBD 1, PSA 77.75, QED 0.62