lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(I)cc3)cn12
InChIKey: BKSSZPOHJPDGRF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.12, ALogP 2.29, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): NC(=O)C(Cc1ccccc1)c1ccccc1
InChIKey: XOHMYQLKPHUOQR-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.29, ALogP 2.5, HBA 1, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccnc(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RRCJCRABMDXKOI-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.5, ALogP 6.37, HBA 3, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): Cc1cc(NC2Cc3cccc(F)c3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: AEDHNADVBFHARN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 3.26, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: YZWVGOGOHXUOIS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.59, ALogP 4.08, HBA 9, HBD 0, PSA 84.92, QED 0.4
Compound (SMILES): CC(C)C1C(=O)N(C)CCN1c1ccc2[nH]nc(-c3cnn(Cc4cccnc4)c3)c2n1
InChIKey: ZOPFZXGPYAKREV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR3 (447 to 761 residues) expressed in Sf21 cells using biotinylated EQEDEPEGDYFEWLE peptide as substrate preincubated for 4 hrs followed by substrate addition and measured after 1 hr in presence of ATP by FRET assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 430.52, ALogP 2.57, HBA 7, HBD 1, PSA 95.83, QED 0.52
Compound (SMILES): CCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNQCDAZSMTUQCZ-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 259.35, ALogP 3.46, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)c(O)c3)c(=O)[nH]c12
InChIKey: KVRPVRSOABUSHO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 371.32, ALogP 2.37, HBA 5, HBD 5, PSA 131.52, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1
InChIKey: NUUSUAWULNXMGF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.21, ALogP 4.64, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: OWADHXWVWKUGPZ-XYAWJDEWSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 2290.53
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(c2)sc2nc(-c4ccc(OCCN5CCOCC5)cc4)cn23)no1
InChIKey: MABHMVNHVHBTBV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 82.56 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.6, ALogP 4.87, HBA 9, HBD 2, PSA 106.16, QED 0.32
Compound (SMILES): Nc1nccc(-c2c3cccnc3n3c(N)nccc23)n1
InChIKey: JTQQDEMYPLKSDW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A expressed in insect cells using histone H1 as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 < 210 nM (pChEMBL 6.677999973297119)
Descriptors: MW 277.29, ALogP 1.5, HBA 7, HBD 2, PSA 108.01, QED 0.55
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CNC12CC3CC(CC(C3)C1)C2
InChIKey: JPCDCMZXHGXNID-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.48, ALogP 3.68, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)(C)C1NCCc2cc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)sc21
InChIKey: RTEIHWPKPABPJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 1033.81 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.92, ALogP 4.05, HBA 5, HBD 2, PSA 72.42, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2F)c(C)n1
InChIKey: GHTWTHJHQYRTGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.43, ALogP 4.79, HBA 6, HBD 1, PSA 86.47, QED 0.48
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: MNYBENXVWGLZEJ-OXNBKUEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 432.47, ALogP 0.72, HBA 7, HBD 4, PSA 128.56, QED 0.51
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC3(COC3)C2)n1
InChIKey: DXZGJCARKVSLFP-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 407.52, ALogP 2.13, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CC(O)(/C=C/c1ccc2nccc(-c3cn[nH]c3)c2c1)c1nccs1
InChIKey: GFXBCIQIGFAHKB-GQCTYLIASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.43, ALogP 4, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)c(Cl)cc3n2C)c1
InChIKey: BXQGABATXJKVQH-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.92, ALogP 5.15, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4cccc(OC)c4)cc23)c1
InChIKey: PGYMTMDKJWTZNQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.5, ALogP 3.96, HBA 8, HBD 3, PSA 152.66, QED 0.24
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1CCOC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-DMDYGQEQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2
InChIKey: UASMEFJXHIESFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 528.05, ALogP 4.63, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): C[C@](O)(Cn1ccc(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VPINQEFVSVMLJX-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.28, ALogP 2.3, HBA 5, HBD 2, PSA 90.94, QED 0.82
Compound (SMILES): COc1ccc(C2CNC(=O)C2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2C(=O)N1
InChIKey: VOPWFQHOLWJJQZ-ZXGUBIASSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 478.64, ALogP 4.51, HBA 6, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccccc1)C2C
InChIKey: NEPXCHXLAIMRBY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.1, ALogP 4.75, HBA 4, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
InChIKey: KVDFCDPSKGACEZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.53, ALogP 4.93, HBA 5, HBD 1, PSA 45.46, QED 0.45
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1
InChIKey: BUXIAWLTBSXYSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.48, ALogP 2.84, HBA 9, HBD 2, PSA 139.42, QED 0.5
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: MPHRPUFCHIWNIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 391.43, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)NC3CCCCC3)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: YEHMCESPNSQLTB-LNLSOMNWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 641.84, ALogP 4.78, HBA 7, HBD 5, PSA 158.71, QED 0.16
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QOZIUJUUHPTKBC-WBIBEUCMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of FAM-labeled 5-GpYLPQTV-NH2 from recombinant GST-tagged STAT3 (unknown origin) preincubated for 30 mins followed by FAM-labeled 5-GpYLPQTV-NH2 addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 569.09, ALogP 6.93, HBA 8, HBD 2, PSA 105.29, QED 0.07
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cc(C)ncc4nc3NC3CC3)CC2)c(F)c1
InChIKey: MMHBERJUAZGLDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.51, ALogP 3.38, HBA 7, HBD 1, PSA 66.41, QED 0.65
Compound (SMILES): Cc1occc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: XVVKIKYRNROXOE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 395.38, ALogP 4.03, HBA 3, HBD 2, PSA 74.58, QED 0.82
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SQMBJEBLVIEORM-FEJFBVIRSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3730.27
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cnccn1)C(=O)NCc1cccc2ccccc12
InChIKey: MMQANFBEKPIIDG-UWJYYQICSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 2812 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.59, ALogP 1.79, HBA 7, HBD 4, PSA 151.41, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: WOCRNNJYZIJFNR-GYLGDTDGSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 4274.02
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2F)cn1
InChIKey: PAUJMQGNHPBPDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.45, ALogP 2.68, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(C)cc2)c2ccccn2)cc1
InChIKey: WUXNQBWLIGCOBZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 4.5, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): Cl.N=C(N)C1(c2nc(-c3ccc(Cn4cc(C5CC5)nn4)cc3)no2)CC1
InChIKey: RHEXCFYDSCFOFZ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.4, ALogP 2.22, HBA 7, HBD 2, PSA 119.5, QED 0.52
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(C#Cc3ccccc3)cccc12)N1CCOCC1
InChIKey: WVRQYABRYDTXPD-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-uPA ATF protein-protein interaction measured after 30 mins by ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.5, ALogP 4.77, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): NC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: POXFFLVULXWZDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.42, ALogP 4.1, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: HPUNNNBCZYOHJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 335.77, ALogP 2.62, HBA 4, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): CN(C)c1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: WMUBFDAIHJEYNE-WFASDCNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 262.35, ALogP 1.99, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1cccc(F)c1
InChIKey: ZZTZWBOESPTHOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 312.39, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1cc(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIKey: MYIWJCONSHUYIA-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 563.58, ALogP 6.24, HBA 6, HBD 2, PSA 113.82, QED 0.29
Compound (SMILES): C[C@H]1C[C@@H](Oc2cc(Cl)cc(NC(=O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1
InChIKey: NWXXXIQTJWEGQR-UIEAFCHPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 575.53, ALogP 6.92, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)c1cc(Br)c(C)n(Cc2ccc(F)cc2)c1=O
InChIKey: HBOVCHXLXXSXTK-DRJBRKBZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.36, ALogP -0.22, HBA 8, HBD 5, PSA 150.12, QED 0.34
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(C(F)(F)F)c2)CC1
InChIKey: BMEHLDKQUOMXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 476.87, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2=CCCCC2)c1
InChIKey: JIIFBRCJVCUSOO-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 541.67, ALogP 6.18, HBA 5, HBD 3, PSA 71.62, QED 0.32
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: VLMSIOPOSCRPOV-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 (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 721.78, ALogP 2.52, HBA 12, HBD 3, PSA 192.05, QED 0.14
Compound (SMILES): Cn1cncc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PAQBSIFMGHUSDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.98, HBA 4, HBD 1, PSA 76.75, QED 0.44
Compound (SMILES): COC(=O)CC1N(C(=O)Nc2nc(C)cs2)C(=O)c2ccccc2S1(=O)=O
InChIKey: SRHMWOVLKCDPJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 10 mins measured after substrate addition by microplate reader based enzyme immunoassay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.45, ALogP 1.8, HBA 8, HBD 1, PSA 122.74, QED 0.77
Compound (SMILES): O=C(COCc1ccc(C(F)(F)F)cc1)Nc1cc2ncn(CC(=O)N3CCCC(F)(F)C3)c(=O)c2cc1Oc1cccc(N2CCOCC2)c1
InChIKey: STJGPPVIWXNZDP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 715.68, ALogP 5.46, HBA 9, HBD 1, PSA 115.23, QED 0.22
Compound (SMILES): Cc1cc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(-c2ccccc2)n1
InChIKey: OLDQOYLHWBLNHR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 324.32, ALogP 4.24, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1cccc(O)c1N1CCCC1)OC2=O
InChIKey: BFZOVLLTRUBYGB-YVLHZVERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.4, ALogP 3.68, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KHMCSTCSCAUYCG-YOXPQKCWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1156.41
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nccn12
InChIKey: KJPXWWWLQBBKAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 211.22, ALogP 1.69, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIKey: POZRJQXLKAMXDW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.46, ALogP 2.95, HBA 5, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): N#Cc1cn(C(=O)C2CC2)c2cnccc12
InChIKey: SDPQZVPQLZWTGG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 211.22, ALogP 1.96, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@](=O)(=NCC(F)(F)F)N(C)C(N)=N2)c1
InChIKey: OOHXZINQBNNEIN-NVXHTHCOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level measured after 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 511.51, ALogP 3.07, HBA 7, HBD 2, PSA 136.83, QED 0.61
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4nc[nH]n4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MUOBADCHUJUBIR-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.47, ALogP 2.83, HBA 7, HBD 2, PSA 118.09, QED 0.53
Compound (SMILES): O=C(c1ccc2occc2c1)N1CCCC(c2ccnc3ncnn23)C1
InChIKey: HNDPBXHAFBXLSC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.38, ALogP 2.89, HBA 6, HBD 0, PSA 76.53, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCNCC1
InChIKey: RFAZBKJYWYYECH-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 399.52, ALogP 4.68, HBA 4, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccnc(Cl)c2)c(O)c1
InChIKey: BKCPSTMRDKCZDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.04, HBA 4, HBD 2, PSA 70.42, QED 0.56
Compound (SMILES): CO[C@@]12CC[C@@H](NCCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HAVQMMOFQDNJHT-HAOCKTTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(F)c1
InChIKey: RCHFATTWTUMJQT-ACFNIHOCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 581.82, ALogP 1.75, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: IRXIDFSHRKSOSE-ABPHVXMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 668.88, ALogP 4.25, HBA 9, HBD 3, PSA 130.09, QED 0.23
Compound (SMILES): O=C(NCCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: OYPNJWZMFIGSSF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 474.46, ALogP 4.03, HBA 5, HBD 2, PSA 78.35, QED 0.4
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1
InChIKey: WLZYFEBXZVJFMV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 279.3, ALogP 1.81, HBA 6, HBD 1, PSA 86.69, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccs1
InChIKey: UDSYYRSEAJXQBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 559.55, ALogP 6.3, HBA 9, HBD 2, PSA 119.24, QED 0.23
Compound (SMILES): COc1cc(-c2cccc3nc(Cc4nc5nc(Cl)ccc5[nH]4)cn23)c(Cl)cc1Cl
InChIKey: XPIBCTLTVKAZLG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.74, ALogP 5.83, HBA 5, HBD 1, PSA 68.1, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: MENNTHVPPUYOQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 6.54, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: WGJCHHJGGFCCRS-DEYDLUNASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from dual VBC E3 ligase (unknown origin) ternary complex by 19F NMR assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1179.47
Compound (SMILES): CCCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIKey: DNWSSLVZSMNSBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.9, ALogP 4.01, HBA 6, HBD 2, PSA 98.72, QED 0.63
Compound (SMILES): COc1cnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: AAHFBGAZUBPXAA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.34, ALogP 1.68, HBA 8, HBD 1, PSA 99.75, QED 0.66
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3cccnc13)CC2
InChIKey: SIWZAFVSQZOIPP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1
InChIKey: RCXRKOSHUJYSQE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.6, ALogP 5.71, HBA 7, HBD 1, PSA 74.07, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: LSQLGWAUFNCJKV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.52, ALogP 4.67, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
InChIKey: BVIPSJSEJQGVKV-MYMUPAQMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE1 and BACE2 FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05M acetate, pH 4.5, 8% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 590 nm).
Measurement: IC50 = 0.673 nM (pChEMBL 9.170000076293945)
Descriptors: MW 479.56, ALogP 4.22, HBA 6, HBD 1, PSA 95.37, QED 0.71
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: WSBOJNUSWOKMOL-UDOKEBQUSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 543.77, ALogP 3, HBA 6, HBD 5, PSA 144.16, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIKey: CDRWZPZXKWLFIF-HSQYWUDLSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.6, ALogP 0.98, HBA 5, HBD 4, PSA 147.62, QED 0.35
Compound (SMILES): N#Cc1ccc(OCC(N)CCNS(=O)(=O)c2ccccc2Cl)cc1F
InChIKey: CYUIFUVLAYUJKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.86, ALogP 2.43, HBA 5, HBD 2, PSA 105.21, QED 0.71
Compound (SMILES): CC(=O)C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: QAJGXQUEUPPMPH-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 391.3, ALogP 3.82, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)cc2)cc1
InChIKey: VSAXCCKKTPSXQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.24, ALogP 2.03, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)NCF)[C@@H]1CO[C@H]1CC[C@@H](c2cccc(F)c2)CC1
InChIKey: SIHRJIMCGSWJED-XEGUMIITSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as increase in intracellular Ca2+ mobilization by measuring IP3 production incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 475.56, ALogP 2.82, HBA 5, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CCN1CC(Oc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C1
InChIKey: WDQARJGDHKAIHX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.6, ALogP 4.28, HBA 7, HBD 0, PSA 55.15, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(N(C(=O)c4ccc(F)cc4)C(C)(C)C)C(C)(C)C)cc3F)c2cc1OC
InChIKey: FKXWBKJGQCYQSJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 18.46 nM (pChEMBL 7.730000019073486)
Descriptors: MW 605.68, ALogP 7.62, HBA 6, HBD 1, PSA 89.99, QED 0.22