lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): O=C(CNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: ZUFWYNDCNPXQNR-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.8, ALogP 3.32, HBA 4, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccnc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LLZYDSHXHCWUQQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.42, ALogP 2.21, HBA 8, HBD 1, PSA 106.11, QED 0.5
Compound (SMILES): CN1CCN(c2ccccc2CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)CC1
InChIKey: PEYRGHUYETUFKN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 4056 nM (pChEMBL 5.389999866485596)
Descriptors: MW 489.65, ALogP 3.03, HBA 7, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)N(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: UNYKFPMTIJBXSD-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 677.63, ALogP 8.32, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OZDABTRTDNYVFC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 494.93, ALogP 4.35, HBA 6, HBD 3, PSA 95.59, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc4c(c3)CCC(=O)N4)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: OESVETKTOIREHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.98, ALogP 5.88, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12
InChIKey: ZUVKVOQUSMLYQL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 3799 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP 5.37, HBA 3, HBD 2, PSA 79.53, QED 0.47
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.22
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC
InChIKey: QIDYVSYCHRPJFP-UZYVYHOESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.59, ALogP 3.21, HBA 7, HBD 1, PSA 83.58, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(C(F)(F)F)c1F
InChIKey: ZWOOJRQFYXEPBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.24, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCN(C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: ZOAMOMIKRWFTDJ-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GDIBJVNIOUMNGG-JUBDITTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 337.33, ALogP 3.05, HBA 4, HBD 3, PSA 103.7, QED 0.56
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: FKEQWLNCXZRRLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.53, ALogP 2.32, HBA 6, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VRJPQGIEMLYXOB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.62, ALogP 6.19, HBA 4, HBD 2, PSA 83.47, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1
InChIKey: RRMJMHOQSALEJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 40 mins by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 554.66, ALogP 4.1, HBA 10, HBD 2, PSA 109.67, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIKey: PUYDVNZOHTWNMT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 385.43, ALogP 2.62, HBA 5, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CC=C(C3(C#N)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BBWSPYZMLZYARK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.42, ALogP 1.59, HBA 7, HBD 1, PSA 112.08, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: IMOLICJGVYGXAG-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 645.89, ALogP 8.9, HBA 6, HBD 2, PSA 81.07, QED 0.1
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)ncc4C(F)(F)F)C3)C2)s1
InChIKey: XJEQMSMNZTUSRS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells assessed as increase in O-GlcNAcylated protein level by Hoechst staining based microscopic method
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 439.51, ALogP 3.93, HBA 6, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCNC3=O)cc(C)c1Cl
InChIKey: VAWQUIBIKZPMNL-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) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCCC4=O)c2)cc1
InChIKey: JCXZYXAZMIAZKV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.5, ALogP 3.99, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)ccc1O
InChIKey: SZYWZYLVBMZVEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.5, ALogP 5.97, HBA 4, HBD 2, PSA 63.49, QED 0.36
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CN)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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: OZQPJPJZKIJKQK-HTHYHTMMSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1668.97
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-JQWIXIFHSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)ccc1C(C)(C)C#N
InChIKey: FVCMKNKXSDZVHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 3.79, HBA 5, HBD 2, PSA 104.69, QED 0.7
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1NC(=O)CCCCN
InChIKey: SFOCRSFKWQNGAT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 498.68, ALogP 2.35, HBA 9, HBD 3, PSA 111.88, QED 0.45
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: XFLAQLCDMJRPFH-HXUWFJFHSA-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 478.48, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): C#CCN1CCC(CCc2ccc(C(C)C)cc2)CC1
InChIKey: QAUFYVCKLHOJCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Reversible inhibition of recombinant human MAOB expressed in Pichia pastoris using varying levels of kynuramine as substrate measured after 5 mins by Michaelis-Menten equation analysis
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 269.43, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NC[C@H]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: ABIKCCYQDZLOLO-GVKMRPKGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 20990 nM (pChEMBL 4.679999828338623)
Descriptors: MW 496.55, ALogP 6.19, HBA 5, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
InChIKey: QEHDNJNWBKJWNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.5, ALogP 5.31, HBA 3, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: VQKAKICSSLMPRX-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at N-terminal Gal4 fused human PPARdelta LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.48, ALogP 5.31, HBA 6, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): CC(=O)/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JJUIDVDVQGZFGE-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 378.84, ALogP 2.6, HBA 4, HBD 2, PSA 106.33, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1CO
InChIKey: MFJMECBECSYCCV-LVOOAJGHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 514.46, ALogP 4.29, HBA 8, HBD 1, PSA 94.1, QED 0.54
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cccc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: WYSRIBSZOQNKSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.48, ALogP 3.47, HBA 7, HBD 1, PSA 86.27, QED 0.53
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1N1CCCCC1
InChIKey: PZYXFJPRKRQPRG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 390.46, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: CJQKVLAROVGJQO-CQSZACIVSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.37, ALogP 2.06, HBA 7, HBD 3, PSA 117.69, QED 0.49
Compound (SMILES): FC12CC3CC(NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)(CC(C1)c1ccccc13)C2
InChIKey: KGFCDQGKQARIBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.15, ALogP 8.24, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): Cc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F
InChIKey: ICGVNCCUMBPAKP-KTIWIZFTSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 587.61, ALogP 2.04, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MNYBKZJGMJZZGI-VMXHOPILSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 624.75, ALogP -3.7, HBA 9, HBD 12, PSA 320.75, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 551.69, ALogP 4.54, HBA 8, HBD 1, PSA 112.57, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIKey: ZPNTXOKOIHPCLI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged KIT V559D/V654A double mutant expressed in baculovirus expression system at 10 uM by kinomescan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 6.27, HBA 5, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(C(=O)O)cc(S(N)(=O)=O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: CCKFPUDNNBCSBW-DENIHFKCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.63, ALogP 1.72, HBA 8, HBD 5, PSA 209.09, QED 0.07
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCC2(C)CC2)c(Cl)c1
InChIKey: LYZQTGXFFVJDIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 424.91, ALogP 3.28, HBA 6, HBD 1, PSA 94.59, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QRKHVBWKMKBDIS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.57, ALogP 1.82, HBA 8, HBD 1, PSA 125.67, QED 0.39
Compound (SMILES): CC1(C)[C@H]2C[C@@H]3OB([C@@H]4CCCN4C(=O)c4cccc5c4C(=O)N(Cc4ccccc4)C5)O[C@]3(C)[C@@H]1C2
InChIKey: APHGNHQPDNKIMX-VUHXKOJWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP assessed as affinity constant of first step of the binding event pre-incubated for 2 hrs before addition of ZGP-pNA substrate and measured every 30 secs for first 60 mins followed by every 2 mins for next 5 hrs by dilution assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.43
Compound (SMILES): COCCOc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1
InChIKey: KMZSCDNRMLSZIP-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.43, ALogP 1.83, HBA 5, HBD 0, PSA 65.8, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CC1CCCC1
InChIKey: QDGVMKDAVSEFDZ-CPKBAGSISA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.67, ALogP 7.22, HBA 6, HBD 1, PSA 100.98, QED 0.27
Compound (SMILES): O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RDOVCRGSBIJPRK-DEOSSOPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 543.15
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(C)=O)C[C@]3(C)[C@H]4CC=C5[C@H]6[C@](C(=O)O)(CC[C@@H](C)[C@@]6(C)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)ccc1O
InChIKey: KVCWSRZTJGVXQK-ZNTLCHEGSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43428
Assay: Inhibition of glucose-6-phosphatase in rat H42E cells using glucose-6-phosphate as substrate preincubated overnight followed by substrate addition and measured after 40 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 706.92, ALogP 7.72, HBA 8, HBD 3, PSA 139.59, QED 0.15
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CN(C)C4)c4ncnc(N)c34)ccc2c1
InChIKey: CKYNPCZFTLCFLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.19, HBA 7, HBD 1, PSA 82.09, QED 0.57
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCC(C2CC2)CC1
InChIKey: UFBSEMMASNXRTG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.39, ALogP 0.87, HBA 7, HBD 1, PSA 101.18, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)cccc3c(=O)[nH]2)cc1
InChIKey: CDDNTCUZCTVFFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.32, ALogP 2.96, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HJUDTVJJLKPYDZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.56, ALogP 5.79, HBA 6, HBD 3, PSA 100.1, QED 0.29
Compound (SMILES): Cn1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)n1
InChIKey: XBIZZCKEMRXBBW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): CN1CCC(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: DOMSNVMWXMGHSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.51, ALogP 1.17, HBA 6, HBD 1, PSA 95.75, QED 0.8
Compound (SMILES): Nc1c(C(=O)N[C@H]2CC[C@@H](c3ccc(OCc4ccccc4)cc3)CC2)[nH]c(=O)[nH]c1=O
InChIKey: CQHWUAQKVYEULV-MAEOIBBWSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin) using D31-POPC-HDL as substrate after 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.5, ALogP 2.68, HBA 5, HBD 4, PSA 130.07, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: HCUDIDGNSWYWHQ-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCOc3ccc4c(c3)NC(=O)CC4)CC2)CC1
InChIKey: VGGYTNPNHQBLKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.62, ALogP 4.73, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)n3c2)cn1
InChIKey: MUTOEPQXYPYQIO-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.36, ALogP 1.16, HBA 7, HBD 1, PSA 91.25, QED 0.71
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1Br
InChIKey: ICRIKLVUKBMQOC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Pheophorbide A addition by Pheophorbide A assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.28, ALogP 5.81, HBA 4, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): COc1cc2nc(NCc3ccc(F)cc3)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: GKSSCIXMPFNZDV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 511.6, ALogP 5.21, HBA 8, HBD 2, PSA 97.84, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C(C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XHLZTHZKZFWKBK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65
Compound (SMILES): CN1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIKey: BJKAJKRLDPXUPE-FVQBIDKESA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.35, ALogP 1.77, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): CC1CC1CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: RUUVWRCQGIZHDL-YMRXHTBVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.5, ALogP -0.03, HBA 11, HBD 3, PSA 168.47, QED 0.49
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1-n1cnnn1
InChIKey: NITCQMNPAJNNEX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.81, ALogP 2.78, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)nc1
InChIKey: DVNOJKRLTJORFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cncnc6)c5)CC4)cn3)nccc12
InChIKey: CYMWJZQYPTVZRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.56, ALogP 3.38, HBA 8, HBD 1, PSA 105.48, QED 0.4
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(F)cc(C(=O)NC[C@@H](C)O)cc21
InChIKey: QWLCENLLYOMFSG-QGZVFWFLSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.51, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): NCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: VKVMTYXWJNHUGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.37, ALogP 4.79, HBA 4, HBD 2, PSA 72.52, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1C
InChIKey: XCECKKMYMWJNJN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1
InChIKey: QAFBIEQHAMSQBB-OAHLLOKOSA-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 308.34, ALogP 1.87, HBA 5, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: VLPGAOXBMXGNGM-VWLOTQADSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of nanoluciferase-tagged AIMP2 (unknown origin) expressed in human A549 cells measured after 4 hrs by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.67, ALogP 5.14, HBA 6, HBD 3, PSA 113.18, QED 0.24
Compound (SMILES): CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBIUADIJQPJQEZ-VIDOSBHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in HEK293 cell membranes after 120 mins by liquid scintillation counting method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.5, ALogP 3.37, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2C3CC2CN(CC(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FVRYMEKSQUFZBC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.38, ALogP 0.98, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3cc(-c4ccc(C5(C#N)CCOCC5)cc4)cnc3N)cc21
InChIKey: NCMOOMDVVQBDER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.56, ALogP 4.59, HBA 5, HBD 2, PSA 101.03, QED 0.61
Compound (SMILES): Fc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: MRUQKJACXWGSTF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.57, ALogP 4.2, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): Nc1ccc2oc(N3CCOCC3)nc2c1
InChIKey: QOLUHUNFWRRDQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 32296 nM (pChEMBL 4.489999771118164)
Descriptors: MW 219.24, ALogP 1.25, HBA 5, HBD 1, PSA 64.52, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIKey: MRTAWDRTQCYMNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF by Kinase-Glo luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.42, ALogP 3.77, HBA 7, HBD 2, PSA 115.97, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c(OC)c1
InChIKey: OTISNUOPOAIOMC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 5.01, HBA 4, HBD 3, PSA 88.27, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccccc1F
InChIKey: QEEPXSHOUBCRGQ-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of Bcl-3 (unknown origin) in HEK293 cells assessed as reduction in NF-kappaB signalling incubated for 24 hrs by NF-kappaB promoter dependent luciferase reporter gene assay
Measurement: IC50 = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.41, ALogP 2.14, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(Cl)c1
InChIKey: SMMRGAMZHYBNAC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.87, ALogP 5.65, HBA 2, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)o1
InChIKey: RTYCQDBBCMTUFF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.43, ALogP 3.55, HBA 5, HBD 2, PSA 94.22, QED 0.69
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4c3CCNC4)ccc2Br)C1
InChIKey: AXLVCONFUPWEOK-LBPRGKRZSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.39, ALogP 1.36, HBA 7, HBD 2, PSA 109.22, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJADGDSNGFOTFX-DKIIUIKKSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 689.84, ALogP 3.36, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: YNOSPCCUIVJJDQ-QORCZRPOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.75, ALogP -0.96, HBA 7, HBD 10, PSA 265.86, QED 0.05
Compound (SMILES): CN(C)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: NXOJKDRMXQJKNN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 315.37, ALogP 4.68, HBA 3, HBD 0, PSA 33.45, QED 0.5
Compound (SMILES): Cc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: PKNARXWREUKPBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 339.4, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: WNWGNEFBMPLDGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of biotinylated co-activator SRC1-4 peptide recruitment by alphascreen assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 549.46, ALogP 5.39, HBA 4, HBD 2, PSA 83.47, QED 0.4