lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: CDRLHWIKGPKRAF-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.65, ALogP 2.75, HBA 9, HBD 1, PSA 99.71, QED 0.4
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1
InChIKey: SPEKXEILCYOTSL-DYJPOHNRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 590.74, ALogP 3.24, HBA 8, HBD 3, PSA 134.63, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)C4CCC4)s3)CC2)s1
InChIKey: ZBKDABFJZICFSI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.58, ALogP 2.77, HBA 10, HBD 2, PSA 122.23, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: USJGYEQJWLDDDM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 457.94, ALogP 3.69, HBA 7, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: TUCHTTDWMYZUFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.45, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]12
InChIKey: VHZXNQKVFDBFIK-NBBHSKLNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 in human MCF7 cells assessed as reduction in TCDD-induced CYP1B1-mediated EROD activity by EROD assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.42, ALogP 4.86, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)cc2)cc1
InChIKey: JXUNVJWFIFYSLS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): CCc1cccc(N2CCNCC2)c1Cl
InChIKey: CKRMQSOTIYEXQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 224.74, ALogP 2.31, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: QQJZLJLCMKUXFS-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 534.66, ALogP 1.55, HBA 5, HBD 5, PSA 159.65, QED 0.33
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: WTRVUWXJDQYQJK-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.47, ALogP 4.83, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): CC(=O)NCCN(Cc1ccccn1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: GFRDPGNGZLQWAR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 484.35, ALogP 2.92, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3nccs3)CC1)n1cncc1-2
InChIKey: WOALNEUXJJGUMC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.43, ALogP 3.97, HBA 5, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: PJMCONKSUHUFFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of His-tagged DENV2 NS2B-NS3 serine protease
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.79, ALogP 3.56, HBA 6, HBD 2, PSA 97.85, QED 0.51
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIKey: YBXLQOBTRHFZQO-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measured after 1.5 hrs by TR-FRET assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): N#CN1CC2CCN(c3ccccc3)C2C1
InChIKey: ZYSDGTUUIZBONB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.28, ALogP 1.68, HBA 3, HBD 0, PSA 30.27, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FVXJSGNVKFSEIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 432.49, ALogP 0.13, HBA 8, HBD 5, PSA 170.05, QED 0.28
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: CIBHWLGHOAYWGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 C-terminal bromodomain 2 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 363.47, ALogP 3.33, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(F)cc3)nc2[nH]1
InChIKey: UAWDRWOANYZGFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 290.32, ALogP 2.16, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nonc45)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: ZBYCFLJRUHMDEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-WUAMDXCGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=c1sc2ccc(Cl)cc2n1CCCCN1CCCCCC1
InChIKey: AJQZEAWBIPLGIA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method
Measurement: Ki = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 338.9, ALogP 4.37, HBA 4, HBD 0, PSA 25.24, QED 0.76
Compound (SMILES): O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIKey: BEOVKUPOSOHJTC-BGYRXZFFSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.52, ALogP 4.11, HBA 6, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1
InChIKey: TYCCKRHDRVLRNM-NSHDSACASA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.31, ALogP 1.71, HBA 6, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCOCC3)c(Cc3ccccc3)c1COC2
InChIKey: ILCJHYMMPHAUQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.52, ALogP 4.04, HBA 6, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DLISTLYUFVETPG-YPCZXWAUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of Km ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 572.11, ALogP 5.49, HBA 6, HBD 4, PSA 115.04, QED 0.2
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12
InChIKey: ASBPXYDMJRHBDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.93, ALogP 2.76, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: XGIWRPWCYIUSKL-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cl.Cn1cc2c(nc(NCC3CCC(CN)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CPZBOFFLEUDWJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.46, ALogP 2.45, HBA 9, HBD 2, PSA 112.09, QED 0.55
Compound (SMILES): C=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIKey: SCKXBVLYWLLALY-CZCYGEDCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: P54578
Assay: Inhibition of human his tagged USP14 assessed as dissociation constant by SPR analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.4, ALogP 4.24, HBA 6, HBD 0, PSA 123.66, QED 0.37
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: QGOWSPUNHBCKHD-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.59, ALogP 2.12, HBA 9, HBD 1, PSA 140.99, QED 0.53
Compound (SMILES): CCCn1c(NC(=O)c2ccccn2)nc2cc(C(N)=O)cc(OC)c21
InChIKey: PZYIDZYZMAFGSF-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 2.2, HBA 6, HBD 2, PSA 112.13, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: TYQCXWQNDIKSIC-BPLPDJTGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.431 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3433.78
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(O)cc32)cc1
InChIKey: IEKXZXBEZOPWQF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-c2coc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: HIZHWRGKJUVCIA-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.44, ALogP 4.16, HBA 6, HBD 3, PSA 100.28, QED 0.4
Compound (SMILES): O=C(NCC1CCCCC1)c1nc2ccccc2s1
InChIKey: KBMFEWDFUMRYOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(C)CC3)cc2oc1=O
InChIKey: AXSXATQECYCTMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 287.36, ALogP 2.88, HBA 4, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccoc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NWOZMHXOJGIQFO-BHKYNAABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at mouse kappa opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of U50,488H-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.54, ALogP 4.12, HBA 7, HBD 1, PSA 81.01, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)noc1-2
InChIKey: DQMOZOVOFZOKJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1050.8 nM (pChEMBL 5.980000019073486)
Descriptors: MW 450.54, ALogP 4.41, HBA 7, HBD 1, PSA 91.29, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(/CC(=O)c3ccccn3)C(F)(F)F)c2-c2ccccc2)cc1
InChIKey: VSOFZCSTAVDIHU-COEJQBHMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 557.51, ALogP 2.9, HBA 9, HBD 2, PSA 162.29, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIKey: MIIRGIJHJBFFEA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 357.42, ALogP 3.65, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCCCNCc1ccc(O)c2ncccc12
InChIKey: WDBMDRGIDBSRRZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 4, PSA 90.04, QED 0.28
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)c4cccnc4C)cccc23)n1
InChIKey: VVOKUJIAOSWPTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.52, ALogP 4.37, HBA 8, HBD 3, PSA 122.64, QED 0.34
Compound (SMILES): CC(C)Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UZZSGLAPZOOSMQ-ZHRQHTTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 75.63 nM (pChEMBL 7.119999885559082)
Descriptors: MW 503.64, ALogP 3.35, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: UMRWCKJMKFNOBF-FMQUCBEESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) in MDCK-MDR1 assessed as inhibtion of hoechst 33342 transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CCC(C2CCCCC2)CC1)C(=O)[C@@]1(C)CO1
InChIKey: YPFSNJHDOODPSG-PURJCYOGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 741.98, ALogP 5.85, HBA 7, HBD 4, PSA 191.68, QED 0.06
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: DJHPJICVZYBURS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COCc3ccccc3)c2)s1
InChIKey: QEXVRBCRJKEFSB-IBGZPJMESA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.67, ALogP 3.41, HBA 7, HBD 1, PSA 106.77, QED 0.48
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: UYXZIORNPODPGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.49, ALogP 1.69, HBA 10, HBD 0, PSA 106.27, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: ZKHQWZAMYRWXGA-UHTZMRCNSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1
InChIKey: IZJGMWBANMJWCM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIKey: OBWYKSNOMPMJNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 579.44, ALogP 6.47, HBA 6, HBD 1, PSA 75.94, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ONVNUBAXWAHVEF-WNVKXBHVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 569.7, ALogP 2.12, HBA 7, HBD 4, PSA 146.36, QED 0.21
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
InChIKey: YLMSYILFMFSACR-YVZIWFGQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 3643.41
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1
InChIKey: FUGSGMMXUVQDOY-NQIIRXRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: PZMGYJKEQGKYMX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 322.36, ALogP 2.01, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIKey: GIVZCECIJUOSNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.54, ALogP 6.15, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: XAGWTCOYUCLTCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 659.61, ALogP 7.95, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: PVFJNZMMPKRHCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.58, ALogP 4.2, HBA 7, HBD 1, PSA 85.52, QED 0.47
Compound (SMILES): O=C1C=C(Nc2ccc(Cl)cc2)CCC1
InChIKey: RGPTVCHISMSLQC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 221.69, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(F)nc2)CC(C)(C)N1
InChIKey: SFKXUGZADXKGDM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 322.38, ALogP 1.58, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: GTCYWLXMJRCJNE-QFRSUPTLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 394.79, ALogP 1.16, HBA 8, HBD 4, PSA 126.65, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)c(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIKey: OFTOXEBAWTUTNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 5.25, HBA 3, HBD 0, PSA 48.07, QED 0.36
Compound (SMILES): O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HPPQTJSDCSGPAX-GOTSBHOMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.51, ALogP 1, HBA 6, HBD 3, PSA 102.34, QED 0.37
Compound (SMILES): C[C@@H]1CN(Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3-c2ccc(F)cc2)C[C@H](C)O1
InChIKey: MIESVVLHUFOIOH-GASCZTMLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.46, ALogP 2.84, HBA 5, HBD 1, PSA 77.56, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-KZIIWPKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1887.18
Compound (SMILES): CC(C)Oc1cc(-c2cncc(N3CCCC3)c2)ccc1C(N)=O
InChIKey: BYGXGYPCDPPVGV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.41, ALogP 3.23, HBA 4, HBD 1, PSA 68.45, QED 0.92
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RHYFDPNCTZTSIK-JTYUGPCGSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of GST-tagged human ROS cytoplasmic domain (1883 to 2347 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.59, ALogP 2.35, HBA 8, HBD 4, PSA 119.64, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
InChIKey: QLXFJFOHLZOGEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.64, ALogP 4.18, HBA 8, HBD 2, PSA 107.37, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)C)c2)cn1
InChIKey: RALKOVHFGYUBAB-RUZDIDTESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 207.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.59, ALogP 4.95, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nncc2C(N)=N1
InChIKey: XIOGEDRAOXMYRT-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: NIHPKECMCOYBPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.48, ALogP 0.25, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): CC(=O)N1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIKey: OGIWVQQXVGAOAK-AZUAARDMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: FLTIMXZSLYRKOV-QPFBIXMUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta5 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.24
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: STXAYXIUQRNEBG-INIZCTEOSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: DJSUCHMXQOIATH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 328.8, ALogP 2.54, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cc4c(cc3C2)OCO4)CC1
InChIKey: CCMCQXPLCVUZML-RZDIXWSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCc3ccccc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: BXIHCWOUEXYVFX-JOUCFGCLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 672.78, ALogP 0.14, HBA 14, HBD 6, PSA 220.2, QED 0.1
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc(F)c2N1
InChIKey: FYHNJMPUXDFQCU-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.84, ALogP 2.29, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CCO)c1-2
InChIKey: IXXWMAWXWVVICT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.54, ALogP 5.12, HBA 5, HBD 2, PSA 67.51, QED 0.62
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)nn1
InChIKey: CFPBGXJXTBQODU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 327.39, ALogP 2.39, HBA 7, HBD 2, PSA 93.54, QED 0.76
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1
InChIKey: DDHTXLSWEKZONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): O=C(NCc1ccc(C(=O)NC2CC2)cc1)c1cnn(-c2ccccc2)c1
InChIKey: JHDXPBOKKDLJRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.69, HBA 4, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): CN1CCN(c2nc(N)nc(CS(=O)(=O)c3ccccc3Cl)n2)CC1
InChIKey: WWPMYLXEYGNGDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 50140 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.88, ALogP 0.83, HBA 8, HBD 1, PSA 105.31, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WJTLDWITGCYMQG-QYUGSZHDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1568.8
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GMPFGFALXNLDAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 603.81, ALogP 7.73, HBA 6, HBD 2, PSA 81.07, QED 0.13
Compound (SMILES): CN1CCN(CCOc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIKey: GOVCXLYQFHKEOM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 539.66, ALogP 1.43, HBA 8, HBD 1, PSA 88.25, QED 0.61
Compound (SMILES): Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIKey: ZPVQIJIWGMKMQN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: TR-FRET Binding Assay : A Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) assay that measures the displacement of the 10mer-Thr-FAM probe in response to compound treatment was performed for compounds wherein the IC50 from FPA assay using 10mer-Thr-FAM was below the lower assay IC50 limit 1 nM. Excess 10mer-Thr-FAM probe was utilized with His-tagged WDR5 in conjunction with a commercial anti-His antibody containing a Terbium label. The LanthaScreen Elite Tb-anti-HIS Antibody from ThermoFisher Scientific was used for this purpose. This Th-anti-HIS has an excitation/emission of 340 nm and 490 nm, respectively. The 10mer-Thr-FAM probe when bound to WDR5 will undergo a FRET interaction with the Tb-anti-HIS and emit at 520 nm. The ratio of the 520 and 495 signals are then utilized to generate a dose-response curve to calculate an IC50 value. By virtue of FRET there is little to no background fluorescence interference from 10mer-Thr-FAM probe allowing an excess of the probe to be used permitting an increase in the lower limit of the calculated Ki when testing against highly potent inhibitors with Ki<<1 nM. WDR5-His Tag (A23, residues 24-334) is expressed and purified in our lab in sufficient quantities for screening. 10mer-Thr-FAM peptide is used anywhere from 15 to 150 nM depending on the window of sensitivity required. WDR5-His tag protein is used at 2 nM. A source plate is prepared using an Echo Liquid Handler, which distributes the compounds to the assay plate (white, flat-bottom; OptiPlate) in a 10-point, 3-fold dilution schemes with a top concentration of either 5 or 20 μM depending on the anticipated potency of the compounds, in a final volume of 20 μL. A final target (WDR5)/Tb-Ab concentration of 2 nM/1 nM is dispensed from appropriate stock solutions, respectively. The final DMSO concentration in each well of the assay plate is 1% or lower. As before the plate is covered, shielded from light, and incubated for 60 minutes at room temperature with rocking. Anisotropy is then measured on a Biotek Cytation 3 at excitation wavelength of 340 nm, and emission wavelengths of 495 nm and 520 nm. Working buffer conditions (pH 7.0) are similar to that in FPA above. TR-FRET signal is plotted and IC50 and Ki values are calculated in the same manner as the fluorescence polarization anisotropy based competition assays.
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 498.39, ALogP 5.1, HBA 5, HBD 2, PSA 75.7, QED 0.36
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZEEGVTKARNWBCK-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.62, ALogP 3.17, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIKey: QTCFKQLUDHRFHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.16, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIKey: HFKADOYLMDGNMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.53, ALogP 4.95, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1
InChIKey: IBHARKZDQBGJAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.56, ALogP 4.56, HBA 7, HBD 1, PSA 86.27, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Sc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: CZCLPQQQPGMBSG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.54, ALogP 4.13, HBA 5, HBD 2, PSA 83.44, QED 0.5