lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: ZAGSJYMRVRIQHG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 609.05, ALogP 5.55, HBA 8, HBD 1, PSA 103.18, QED 0.24
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCOCC4)cc3)c2C#N)cc1
InChIKey: IIBAZCJTYALPIR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 563.66, ALogP 7.14, HBA 7, HBD 0, PSA 76.2, QED 0.21
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]1CO2
InChIKey: DKYKYMRCBZJRME-HYBUGGRVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 486.57, ALogP 3.07, HBA 8, HBD 1, PSA 87.72, QED 0.51
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)c(OC)c1)CC2
InChIKey: JIOUQSMHLCSGTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.42, ALogP 4.5, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): CCOC(C)n1cc(-c2cccc(-c3n[nH]c4ccc(-c5nncn5C(C)C)cc34)c2)cn1
InChIKey: WGSDWTTYOCVDFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 4462 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.54, ALogP 5.49, HBA 7, HBD 1, PSA 86.44, QED 0.36
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)s1
InChIKey: PJLCSHAJFXTJCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.53, ALogP 2.13, HBA 8, HBD 3, PSA 131.09, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nc(CCC(F)(F)F)nn12
InChIKey: PBQNARNDMLPGRK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 281.57 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.35, ALogP 3.36, HBA 6, HBD 2, PSA 101.96, QED 0.5
Compound (SMILES): CN1Cc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc2NC1=O
InChIKey: GUDWWUZIYFALLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 479.63, ALogP 6.51, HBA 4, HBD 2, PSA 61.67, QED 0.33
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC(OC)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DEJDODIYNAEWHY-LCFAYYECSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 647.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(C5(NC(=O)c6nc(C(C)(C)C)no6)CC5)cc4)ccnc3[nH]2)cn1
InChIKey: HOUYDIVIHVIARV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 482.55, ALogP 4.13, HBA 8, HBD 2, PSA 127.41, QED 0.39
Compound (SMILES): COc1cccc(OC)c1-n1c(CCC(C)C)nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c1O
InChIKey: HNLBOTFIVNJQEA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 553.61, ALogP 4.58, HBA 9, HBD 1, PSA 120.61, QED 0.3
Compound (SMILES): O=C(O)[C@H]1NCC[C@@]1(CO)CCCB(O)O
InChIKey: AGBAZNRPPPIHMD-VXNVDRBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.06
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: QCHDHUWMPWGETQ-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of human His-AF9 YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 298.37, ALogP 2.38, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): Nc1cc(Cc2ccn(-c3cccc(-c4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: JDKWHSQKDBNTNC-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.42, ALogP 3.38, HBA 6, HBD 2, PSA 98.3, QED 0.51
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: KTMASPVRYNPYTA-MQNRADLISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 714.54, ALogP 8.36, HBA 7, HBD 1, PSA 114.74, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)cc(N[C@@H]1CCCNC1)c1ccncc12
InChIKey: KDYPNLAUCVXSFG-CQSZACIVSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.25, HBA 4, HBD 3, PSA 74.25, QED 0.65
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccc4c(c3)CCNC4)n2)c2nn[nH]c2n1
InChIKey: KCEPIJYYUSUAFH-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.43, ALogP 1.42, HBA 7, HBD 3, PSA 110.33, QED 0.51
Compound (SMILES): N#Cc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: GBALCFAHQLSVCN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 293.33, ALogP 1.81, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Br)c3)cs2)C[C@@H]1O
InChIKey: JUVWGUHJFQQESY-SUMDDJOVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 567.49, ALogP 2.89, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccncc4)c(=O)oc3c2)CCCC1
InChIKey: YVJTTXHALMXKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 5.79, HBA 4, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): Cc1cccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: YQRKMSCIAUNPSR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0195 nM (pChEMBL 10.710000038146973)
Descriptors: MW 380.49, ALogP 3.58, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-n2cc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)nn2)c1
InChIKey: VWCXVQVIPLQGCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.49, ALogP 3.41, HBA 7, HBD 0, PSA 83.31, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1Cl
InChIKey: MYIWYCJUQCZNRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 523.77, ALogP 2.79, HBA 6, HBD 4, PSA 174.59, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: FLDRVAURZLJRDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.47, ALogP 1.41, HBA 4, HBD 2, PSA 116.57, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]nnc5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: GOCUPZPWKLGEHU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 733.74, ALogP 5.44, HBA 11, HBD 4, PSA 216.27, QED 0.12
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C(C)=O
InChIKey: XHLJEMVRHTUUBB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.55, ALogP 3.93, HBA 8, HBD 0, PSA 100.38, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: AEFKQXHMADIPHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 463.56, ALogP 4.01, HBA 6, HBD 2, PSA 89.43, QED 0.37
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1
InChIKey: IAYCWCZQCSBSEJ-KKUQBAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.51, ALogP 5.67, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: OUMIGDCSIWOFIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 353.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.41, ALogP 0.71, HBA 7, HBD 4, PSA 168.78, QED 0.49
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccccc1
InChIKey: VFGWQQNKIVMZLG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.46, ALogP 1.78, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: GZNYZJMWZRGQJV-WDECSLQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1043.26
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(Cl)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: DXCYJSRQLLRENH-YRVHBCJASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 655.07, ALogP 7.65, HBA 7, HBD 1, PSA 105.09, QED 0.21
Compound (SMILES): C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@]3(CO)C(=O)OC
InChIKey: RCEFXZXHYFOPIE-GJZACXSBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 352.43, ALogP 2.57, HBA 4, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: LNWVRVYIDJFBOI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.24, ALogP 1.49, HBA 5, HBD 2, PSA 60.03, QED 0.72
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCS5)CO3)c2n1
InChIKey: PNXMNHGKWCLCMU-SRMJIJMDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.51, ALogP 2.05, HBA 10, HBD 2, PSA 107.85, QED 0.53
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(Br)cc1cc(-c3nnn[nH]3)c(=O)oc12
InChIKey: DZXMQNKIZBOASB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.12, ALogP 1.54, HBA 8, HBD 2, PSA 152.18, QED 0.37
Compound (SMILES): Cn1c(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: SOQAUGHQJYSXNC-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 3.63, HBA 9, HBD 2, PSA 132, QED 0.3
Compound (SMILES): CCOC(CN(CC(=O)NC)C(=O)c1cc(C)c(=O)n(C)c1)c1ccccc1
InChIKey: BYFDWGSKBGBYRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.46, ALogP 1.66, HBA 5, HBD 1, PSA 80.64, QED 0.75
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: VTYUOMASBKDZEV-SSHOQMIRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.09, ALogP 2.43, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C
InChIKey: MXISWALVVXLANL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.4, ALogP 2.87, HBA 4, HBD 1, PSA 93.51, QED 0.72
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: GYDOICOTTKBGPW-HIPQBDAFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by Cheng-prusoff equation analysis
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 904.01, ALogP 7.87, HBA 12, HBD 3, PSA 178.21, QED 0.08
Compound (SMILES): Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(O[C@@H](C)c3ccccc3)ccc12
InChIKey: CXXFDRBIXJJLGT-QHCPKHFHSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27
Compound (SMILES): CC(c1ccc(C(=O)NO)cc1)N1CCCc2cc(Cl)ccc21
InChIKey: ADATZYAMKRYURV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.82, ALogP 3.97, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CONC(=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: MKAWIGHHBMZLQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 368.41, ALogP 3.75, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CN(c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: DGXMYERPSYFYER-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.42, ALogP 3.58, HBA 7, HBD 1, PSA 67.58, QED 0.56
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-LLVKDONJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: LIKDQKPQARRCAR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2a adrenergic receptor (unknown origin)
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.34, ALogP 3.5, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1ccccc1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: UMNLBGZBVHTJDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.29, ALogP 2.96, HBA 6, HBD 2, PSA 135.02, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(C(F)(F)F)cc3)cc2-c2cccs2)cc1
InChIKey: YEZSFLVAARAECO-WKIKZPBSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 519.53, ALogP 4.03, HBA 7, HBD 2, PSA 119.44, QED 0.3
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: FLXZSEHLAYANGA-ZDLGFXPLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.41, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.78
Compound (SMILES): CCC(C)C(NC(=O)C(C)n1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NGYRYAGADOWPCO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 21470 nM (pChEMBL 4.670000076293945)
Descriptors: MW 603.61, ALogP 6.86, HBA 8, HBD 2, PSA 124.96, QED 0.17
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cc(F)ccc1O)CCC3
InChIKey: VBNOCCNNEJJYNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 339.37, ALogP 3.11, HBA 5, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2cc(F)ccc12
InChIKey: GYWRIZUSQCJDHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.48, ALogP 5.13, HBA 4, HBD 1, PSA 76.38, QED 0.43
Compound (SMILES): Oc1ccc(-c2cnc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: BNPUEXLGIHXXJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCKIZDFSANWPQZ-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OCC7CC7)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XONJCANYUIULPJ-GQGKZFSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 632.85, ALogP 7.49, HBA 6, HBD 1, PSA 52.19, QED 0.24
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCCC2)cc1
InChIKey: FVFYPTMZBZLZMD-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.45, ALogP 3.13, HBA 5, HBD 1, PSA 54.7, QED 0.78
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: SWIBCHTUELKFGC-COQAPAFSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1165.34
Compound (SMILES): Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LRWYTOMFGJWYFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.42, ALogP 0.83, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: DDJFEVNAMKGVES-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human C-terminal His-tagged HDAC2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.57, ALogP 4.06, HBA 10, HBD 3, PSA 134.87, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KDPDHZVRHMRFQH-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2N)c2ccccc2O1
InChIKey: MCPWMAHUCIAMAN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 283.33, ALogP 1.52, HBA 4, HBD 2, PSA 81.58, QED 0.84
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCCC3.Cl
InChIKey: RBGNVPUWQJDDCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)(C)O
InChIKey: HNIQOHAENJOHFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.59, ALogP 3.71, HBA 7, HBD 2, PSA 105.95, QED 0.53
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LHVFNERWJYBEJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.37, ALogP 4.71, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): CCC(C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: SRUBUBRFJNWBTD-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C(=O)OCC)cc1)C(=O)C(F)(F)F
InChIKey: VWFUHGNXIZJAQZ-JAIQZWGSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.29, ALogP 2.33, HBA 7, HBD 1, PSA 94.06, QED 0.35
Compound (SMILES): COc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: BECPDRSBQZULOY-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.59, ALogP 7.91, HBA 4, HBD 1, PSA 60.69, QED 0.22
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: WGXZEYPOFOTRPN-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.51, ALogP 5.5, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1
InChIKey: AVMNZOQYOMPJPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.37, ALogP 3.95, HBA 5, HBD 3, PSA 88.17, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)CO2
InChIKey: HNCOLQHJDOMAFH-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.35, ALogP 1.93, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Br)CC2
InChIKey: AGUIOVNIFLIHLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.39, ALogP 4.65, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CNCCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIKey: ZINQDMVPWVWQNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of N-terminal FLAG-tagged human recombinant MAO-A expressed in baculovirus-infected Sf9 cells by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.56, ALogP 5.99, HBA 4, HBD 1, PSA 52.2, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-SFTDATJTSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C
InChIKey: NBSJZWFDNFWQDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 using histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 492.63, ALogP 5.2, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): N#Cc1cnc(NCc2cncnc2-c2ccccc2)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: TXKSMXUHBNRXFZ-BGYRXZFFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.49, ALogP 3.74, HBA 7, HBD 3, PSA 106.75, QED 0.58
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2cnccc2C(N)=N1
InChIKey: JOHPZDTZXLXEQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 400.42, ALogP 2.92, HBA 6, HBD 2, PSA 117.05, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: MJLZXQPGFGKYKG-YCRREMRBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.82, ALogP 3.21, HBA 4, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): COc1cc2c(NCC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JKEZOPHKGXCQKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 627.79, ALogP 6.12, HBA 9, HBD 3, PSA 112.33, QED 0.09
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: KBLVVQRHNWHKSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 359.51, ALogP 6.19, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): Cc1cc(-c2c(C)nc(C)n2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: ZNGCWFPZUBLLOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NCC(c1ccccc1)c1ccccc1
InChIKey: RXKBMQMURVKQBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.65, ALogP 3.58, HBA 4, HBD 4, PSA 101.35, QED 0.18
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: WAUBVJRWQJBYNY-QCXYFFPESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(Br)ccc32)cc1
InChIKey: NEUWQPUASIVOKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.27, ALogP 3.91, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: QRQWDDMPTYZQIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 882.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.45, ALogP 3.67, HBA 7, HBD 3, PSA 101.3, QED 0.31
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(OCC(O)CO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: IJMWVBUONVBVDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 549.43, ALogP 2.67, HBA 9, HBD 4, PSA 147.31, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(=S)oc2c1
InChIKey: NUMDWMDMUXZMHA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1000000 nM (pChEMBL 3)
Descriptors: MW 165.22, ALogP 2.8, HBA 2, HBD 1, PSA 28.93, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCC[C@@H]4N3)cc2)cc1
InChIKey: IXUTYJAXGFAXCL-MLCQCVOFSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cellular cathepsin C (unknown origin)
Measurement: IC50 = 699.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.48, ALogP 3.31, HBA 4, HBD 2, PSA 88.71, QED 0.83
Compound (SMILES): COCCN(C)C(=O)C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1
InChIKey: YSPVNMSTOKLCOU-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.75, ALogP 4.15, HBA 8, HBD 1, PSA 98.16, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: MOXXHXUPYUFVOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 941.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.47, ALogP 1.08, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCC(c3ccccc3)CC2)(C2CC2)N1
InChIKey: CGABQNPHDLBFSJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: hADAMTS-5 assay: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat#781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.44, ALogP 2.16, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc12
InChIKey: YUVLMYMBEWNHPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 636.74, ALogP 4.18, HBA 10, HBD 2, PSA 146.71, QED 0.27
Compound (SMILES): Cc1cc(OC[C@H](C)COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)ccc1C(=O)O
InChIKey: WAXBIGNQIHRRQY-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.53, ALogP 5.42, HBA 5, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: OFJIOROLIBXHGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.67, ALogP 4.1, HBA 5, HBD 2, PSA 94.74, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)OC)ccc2Br)c1=O
InChIKey: YLRRGRLUNMSFLF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51