lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIKey: LHCDUQIDNIJMRZ-WMQCIHAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 327.39, ALogP 3.62, HBA 4, HBD 1, PSA 61.84, QED 0.74
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCO3)CC2)n1
InChIKey: YWLYLZBGUFBPHR-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.95, ALogP 2.73, HBA 6, HBD 2, PSA 83.3, QED 0.74
Compound (SMILES): COC(C)(C)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: GDXMDKRKEIKPLW-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.34, ALogP 3.53, HBA 5, HBD 2, PSA 82.17, QED 0.74
Compound (SMILES): CCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIKey: GJAXQWMETRTSDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.52, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CNYGQWRJIVBBBN-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.41, ALogP 1.68, HBA 7, HBD 2, PSA 108.52, QED 0.65
Compound (SMILES): CCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: WQFHHKMPQVRCRI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 465.04, ALogP 6.14, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: JBMMVEUBYWJFBW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 476.69, ALogP 5.4, HBA 4, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): O=C(NCc1ncccc1C(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WAUDQGHLPXWPLC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 460.49, ALogP 3.7, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): NC1CCN(C(=O)c2ncc(-c3ccc(S(N)(=O)=O)cc3)o2)CC1
InChIKey: AIYIMYJDUWTUFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 256.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 350.4, ALogP 0.55, HBA 6, HBD 2, PSA 132.52, QED 0.83
Compound (SMILES): N#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1
InChIKey: PHHWLTQSPHHXHE-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIKey: LTSUMTMGJHPGFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYPC19 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 405.8, ALogP 5.64, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1F
InChIKey: KZSXXKOXHVIXPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(N)=O)c2)c1
InChIKey: UYORQZGOIYHLTG-OAQYLSRUSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.53, ALogP 2.3, HBA 5, HBD 4, PSA 141.83, QED 0.12
Compound (SMILES): O=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIKey: NCLUNRIHYLBNFH-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.48, ALogP 2.61, HBA 8, HBD 2, PSA 94.73, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCOCC3)c(Cl)c2=O)cc1
InChIKey: DXYWITXYAOUFRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 370.82, ALogP 0.37, HBA 7, HBD 1, PSA 107.52, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccncc1
InChIKey: KUDLEBZUOBVRGB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 429.45, ALogP 5.03, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1n1nn[nH]c1=O
InChIKey: JQJHRZJLIRYDBY-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.5, ALogP 4.51, HBA 8, HBD 2, PSA 114.79, QED 0.29
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc(OC)c(OC)c3)c2c1
InChIKey: JNKGBQZAOJRFDN-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.34, ALogP 2.5, HBA 7, HBD 0, PSA 79.9, QED 0.64
Compound (SMILES): C#CCOc1ccc(/C=N/Nc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: GAILAJLZKOIRAA-RSOFWHLMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 46.51, QED 0.41
Compound (SMILES): C=C(c1ccc(OC)c(/C=C/C(=O)NO)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: YYPHEUCEVKWVAC-VQHVLOKHSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.3, HBA 6, HBD 2, PSA 86.25, QED 0.41
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)OC)c2)o1
InChIKey: AGHZUWVCNLHEBC-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.55, ALogP 2.98, HBA 8, HBD 3, PSA 147.41, QED 0.08
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2COCCCCCCCc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIKey: VYZYAEPKILNKBY-UIOOFZCWSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human peripheral blood derived 20s immunoproteasome beta1 caspase-like activity using Suc-PAL-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.77, ALogP 2.7, HBA 7, HBD 4, PSA 143.45, QED 0.4
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)O)CC2)n1
InChIKey: WNAJLDWZFORROB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.86, ALogP 1.64, HBA 6, HBD 3, PSA 111.37, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: DCMDVFZIMQIMKS-BHBWVORQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thioester formation after 4 hrs by Western blot analysis
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.33, ALogP -2.15, HBA 12, HBD 4, PSA 197.93, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: SFAJGGFDBDWTMC-CEMLEFRQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): COc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: IXCKXAAJTCORGW-CHWSQXEVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.47, ALogP 1.12, HBA 9, HBD 1, PSA 98.86, QED 0.82
Compound (SMILES): CCN(CCCCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: WUYSKQODHVACAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.45, ALogP 4.28, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): O=C1Nc2c(Br)cccc2S(=O)(=O)N1
InChIKey: UNWFVIMGKIDJKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 853.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 277.1, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)cc2)c(=O)n1-c1ccccc1
InChIKey: CFKWJKZXGVUURM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.37, ALogP 2.47, HBA 6, HBD 1, PSA 86.09, QED 0.6
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: JICFSNLJDHMEAM-MRXNPFEDSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.46, ALogP 2.7, HBA 7, HBD 3, PSA 155.02, QED 0.11
Compound (SMILES): CCCc1nc(C)c2c(C)nc3sc(C)nc3n12
InChIKey: GCDISTYXSRWZLJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using cAMP as substrate measured after 60 mins
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.37, ALogP 3.22, HBA 5, HBD 0, PSA 43.08, QED 0.71
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: GCUYSCRDNLRJNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.5, ALogP 3.82, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)c(N)c2cc1F
InChIKey: CTGYQXHVWDRZDH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.57, ALogP 3.11, HBA 7, HBD 3, PSA 107.07, QED 0.54
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1(C)CC1
InChIKey: SPKWRLBKVPRPMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 518.62, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn4c3C(=O)NCC4)cc2)n[nH]1
InChIKey: ROTWSDMXHVGAHZ-QZTJIDSGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8 expressed in Escherichia coli using luciferin-ME as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 2.95, HBA 6, HBD 3, PSA 121.77, QED 0.52
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VUPWDSAIYNFQPO-CLCNEYALSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human SupT1 cells assessed as inhibition of SDF-1alpha-induced chemotaxis at preincubated for 2 hrs followed by SDF-1alpha-induction and measured after 3 hrs by CellTiter-Blue assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 2877.35
Compound (SMILES): CCCC(=O)Nc1cc(Nc2ccccc2S(C)(=O)=O)c(C(=O)NC)cn1
InChIKey: FQHIMHYWSNDPOL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.47, ALogP 2.33, HBA 6, HBD 3, PSA 117.26, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIKey: KKRXKQRJBWDZAY-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 333.41, ALogP 1.1, HBA 5, HBD 1, PSA 75.43, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1OC
InChIKey: XXSREMXIMKCNHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/CyclinB1 (M1 to V433 residues) expressed in Sf9 insect cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.45, ALogP 3.62, HBA 6, HBD 2, PSA 102.54, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N=C2c1ccccc1
InChIKey: IMTDJROOIAERSI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as inhibition in LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation for 18 hrs by TR-FRET analysis
Measurement: IC50 = 41580 nM (pChEMBL 4.380000114440918)
Descriptors: MW 485.54, ALogP 5.33, HBA 6, HBD 1, PSA 103.06, QED 0.36
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)nc2ccccc21
InChIKey: JPWBVAPDWAQFGB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA 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 412.54, ALogP 6.1, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CN(CCN(C)C(=O)n1cc(C#N)cn1)Cc1cccc(OCc2ccccc2)c1
InChIKey: SLOJOFQWJADZKK-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): CCO[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: YTWJMIVKVBIOJL-OZAMDKPCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.265 nM (pChEMBL 9.579999923706055)
Descriptors: MW 834.97, ALogP 6.77, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: TWKYXZSXXXKKJU-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using Sm3d as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 380.49, ALogP 2.19, HBA 5, HBD 3, PSA 77.49, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NC(C)=O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IVYILNNCYIKRTR-BUVWRSTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 514.67, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: DYQKRQATEXQXGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SAICHWHCFQOCAR-MLPJQUDWSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 in human A549 cells assessed as cytotoxicity by measuring reduction in cell viability measured after 24 hrs by CCK8 assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 3261.82
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cccc(C)c4[nH]3)CC2)cc1
InChIKey: UQVUXUJHZYIOHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(P(=O)(O)O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: BYVFGVMFPCIURM-JWQCQUIFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.59, ALogP 3.18, HBA 6, HBD 5, PSA 165.5, QED 0.05
Compound (SMILES): COc1ccc(-c2cccc(N3CCCC3)n2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FPOLACACERSOEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.92, ALogP 5.65, HBA 4, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(CNS(=O)(=O)CC4CC4)c3)ccc12)C1CC1
InChIKey: DPCPNRYPXUUJCP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 424.53, ALogP 3.41, HBA 4, HBD 3, PSA 103.95, QED 0.52
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2CC)cc1
InChIKey: QWOCYBNMXGKDKO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA 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 428.54, ALogP 5.88, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: XDLZZHYUUVQYDU-PHEQNACWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.45, ALogP 4.45, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2[C@H]3C)[nH]1)C(C)C
InChIKey: YKVCANNQNFEVDG-RZIFJPATSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 830.99, ALogP 7.97, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](CC(=O)O)CC5)nc4)nc3)nc2n1
InChIKey: FNWZYYCFELRHJC-UWUNEBHHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 4.8, HBA 6, HBD 2, PSA 113.88, QED 0.44
Compound (SMILES): Cn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: OTSZAULBNXSOMT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.75, ALogP 2.54, HBA 6, HBD 1, PSA 75.64, QED 0.74
Compound (SMILES): CCCCCCCCCCCCSP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: FLKUIPIWTDVAMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4164 nM (pChEMBL 5.380000114440918)
Descriptors: MW 497.66, ALogP 6.89, HBA 5, HBD 1, PSA 86.46, QED 0.2
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: IQLKWVVNSXOMHJ-HXUWFJFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 663.6, ALogP 8.1, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1N
InChIKey: WHMDUJXKQMEJCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of human ARAF using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 463.84, ALogP 5.35, HBA 4, HBD 3, PSA 93.45, QED 0.44
Compound (SMILES): CO[C@@H]1CCN(c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)C1
InChIKey: NNXYKLYFWFCOPF-TZMCWYRMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.38, ALogP 1.34, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): CC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: HICBPXUTWCFOKN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.5, ALogP 4.65, HBA 8, HBD 1, PSA 85.07, QED 0.44
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1NS(C)(=O)=O
InChIKey: ALLABKANEWPTJO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.62, ALogP 2.51, HBA 9, HBD 2, PSA 135.64, QED 0.48
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
InChIKey: SDOGILAPEUUMEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 1.28, HBA 6, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccccc1
InChIKey: ZTFVAXOMFNDDQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1
Measurement: Ki = 2460.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 359.41, ALogP 1.97, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)c(OCC(=O)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: OYWQOZBUWNWODY-YFNKSVMNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 704.73, ALogP 1.96, HBA 13, HBD 4, PSA 229.11, QED 0.03
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC3=NCCN3)cc2C(F)(F)F)CC1
InChIKey: UPJRPOWMFLBSKZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: pHi change assay with SLC9A3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 2.12, HBA 4, HBD 2, PSA 73.8, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2F)n(C)c1=O
InChIKey: USJJUXVFLOLHIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.36, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(O)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: TYTXGPAMIGYEGN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.44, ALogP 3.35, HBA 5, HBD 3, PSA 101.31, QED 0.6
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Sc1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2)c1ccccc1
InChIKey: RHGDRBPQTMCKHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B expressed in Escherichia coli using varying levels of p-nitrophenol as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1113.08
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)N(C(C)C)C(=O)CN1S(C)(=O)=O
InChIKey: BIXRWCJUESIJPO-LSDHHAIUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.51, ALogP -0.57, HBA 7, HBD 1, PSA 144.15, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HFDKKNHCYWNNNQ-YOGANYHLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]18 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 4181.78
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCC3)cc2)cc1
InChIKey: PHZSQKZXVYUBRJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3R expressed in HEK293 cells assessed as reduction in R)(-)-alpha methylhistamine-induced inhibition of forskolin-induced cAMP accumulation by TR-FRET based LANCE ultra cAMP immunoassay
Measurement: IC50 = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 323.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OVSASSFNUNXORG-KZIIWPKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1885.16
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CCC2)cc1
InChIKey: BOUYTPSKRGKAOB-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): COCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: NEBCCMOWOJKFFS-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.29, ALogP 2.75, HBA 5, HBD 2, PSA 82.17, QED 0.62
Compound (SMILES): CCCC[C@H](N)C(=O)NNc1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
InChIKey: HSUTVEOJRBSEAV-XCZPVHLTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Competitive inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 541.65, ALogP 4.21, HBA 6, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): Cc1ccc(-c2cc3cccc(C)c3oc2=O)cc1
InChIKey: HPKMVGQGAIWEID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
InChIKey: ZFRMQNBHXVYHCH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human C-terminal polyhistidine-tagged cathepsin B (Arg18 to Ile339 residues) expressed in HEK293 cells using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 556.71, ALogP 5.8, HBA 8, HBD 2, PSA 82.2, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FPYAQRXRBVHTRN-NAVQYVAVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 845.11, ALogP 1.91, HBA 10, HBD 8, PSA 234.35, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: BLOFNYQHKSGSGE-MLCQCVOFSA-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 661.83, ALogP -0.13, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): OB1OCc2ccc(/N=C/c3ccc(/C=N/c4ccc5c(c4)B(O)OC5)s3)cc21
InChIKey: ZIDJLFURKBSKJY-WDBPGAOMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.05
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DHSDRWLAPMLALK-RTBURBONSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.5, ALogP 2.08, HBA 7, HBD 6, PSA 189.64, QED 0.05