lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: KRRLVHYAVVYHJV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCC(F)F)cn2c1nc1ccccc12
InChIKey: RRZHVNJTYPWAFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 291.26, ALogP 1.46, HBA 5, HBD 2, PSA 85.31, QED 0.76
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCC(C)(C)C(=O)O)c1
InChIKey: FJURNNBMSYICGH-XMMPIXPASA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 573.66, ALogP 5.25, HBA 7, HBD 4, PSA 151.62, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(Nc6cccc([N+](=O)[O-])c6)c5c4c3)cc2)CC1
InChIKey: ONYXRSLJLMFWDJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.56, ALogP 5.79, HBA 6, HBD 2, PSA 90.33, QED 0.25
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/C(C)C)cc1
InChIKey: VHWPNLGVROUOFD-BNWMUQOKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 18.35 nM (pChEMBL 7.739999771118164)
Descriptors: MW 644.82, ALogP 3.13, HBA 6, HBD 5, PSA 169.29, QED 0.14
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCCO6)CC5)CC4)cc3)n2)cc1
InChIKey: INLABPUOFFOHBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.7, ALogP 4.75, HBA 8, HBD 2, PSA 106.41, QED 0.41
Compound (SMILES): C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc21
InChIKey: XUCPNXUEDQNSTP-RDTXWAMCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.56, ALogP 2.06, HBA 7, HBD 3, PSA 124.52, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)CCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IHDCYFAEHPXXHM-FQEVSTJZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.61, ALogP 2.89, HBA 6, HBD 2, PSA 132.63, QED 0.47
Compound (SMILES): CCCC[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NFIFXRLCCPAKNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)/C=C/CN(C)C)CC3)c2)nc1
InChIKey: AWZWOMPLEBTAGQ-VMPITWQZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 683.82, ALogP 6.1, HBA 9, HBD 4, PSA 144.48, QED 0.12
Compound (SMILES): Cc1ccc2c(CNCC3(N4CCCC4)COC3)c[nH]c2c1
InChIKey: AQSHAMREPZDSDT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFRBABAIJRXKHS-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 662.74, ALogP -0.23, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1cnc(-c2ccc(O)cc2)s1
InChIKey: BXHYNPCCNPFLSI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.41, ALogP 4.1, HBA 4, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)N1CCC[C@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: WWODASSATVFMKC-ZDUSSCGKSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 365.46, ALogP 1.37, HBA 5, HBD 1, PSA 91.42, QED 0.83
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCN(C)C4=O)nn23)c1
InChIKey: KLOZBLWHKQFUBI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 445.48, ALogP 1.77, HBA 8, HBD 1, PSA 106.65, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: MVGXOKWCDIKZOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 405.91, ALogP 2.95, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIKey: ZEPDLDKXAUOXBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant using GGMEDIYFEFMGG as substrate in presence of ATP by radiometric assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 329.36, ALogP 3.98, HBA 4, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: CIIAROAGWDWACP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.46, ALogP 5.77, HBA 4, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): c1ccc2c(-c3ccc4nonc4c3)c[nH]c2c1
InChIKey: SQLLPCSWBAPKAM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: GYJGARZINSSEOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.43, ALogP 2.86, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4)CC3)n2n1)C1CC1
InChIKey: KOWAAWFHZDQRRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.41, ALogP 2.1, HBA 5, HBD 1, PSA 79.6, QED 0.91
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: ILBDBWRMOHLKOZ-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.37, ALogP 4.84, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 5 mins followed by substrate addition and measured after 120 mins by fluorescence based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1067.16
Compound (SMILES): CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
InChIKey: PGNLXEBQMQHFNK-IAGOWNOFSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as reduction in H3K36me3 incubated for 3 days by in-cell western assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.5, ALogP 2.82, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCC(=O)NO
InChIKey: FPDWMVMMXPSCNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.44, ALogP 2.96, HBA 5, HBD 2, PSA 96.67, QED 0.31
Compound (SMILES): CC1CCC(C(=O)NCC#N)CN1N(C)c1ncnc2[nH]ccc12
InChIKey: JIKAHDKEZWAJKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1430.7 nM (pChEMBL 5.840000152587891)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PXIADAGRXBJTPY-ZRUQSULASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 403.87, ALogP 4.55, HBA 3, HBD 0, PSA 54.45, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl)B(O)O
InChIKey: NYCFBRSYNPWMPP-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 451.16
Compound (SMILES): Cc1nc2cnc3cc(F)c(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIKey: ORLGGOMJKNXZFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.52, ALogP 6.37, HBA 5, HBD 1, PSA 83.18, QED 0.33
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)NCc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: CLDRAIGODDWVAH-GJFSDDNBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 530.67, ALogP 3.2, HBA 6, HBD 3, PSA 102.59, QED 0.41
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIKey: JDFXIEGECAJIPV-QMMMGPOBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 33797 nM (pChEMBL 4.46999979019165)
Descriptors: MW 234.26, ALogP 1.48, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: NJYJBYPNDWNZAH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant FFA1 stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 1387.2 nM (pChEMBL 5.860000133514404)
Descriptors: MW 366.39, ALogP 4.84, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1
InChIKey: KDSAKJRDBSKYBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.96, ALogP 4.18, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): COc1cc(OC)c(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: SCRUWABZZUSVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc2ccccc2c1
InChIKey: HUMBIZSINIZKFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.6, ALogP 5.74, HBA 2, HBD 2, PSA 27.3, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccccc2N)nc1
InChIKey: DEFGAYDJCLDHQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 524.53, ALogP 4.72, HBA 6, HBD 2, PSA 115.35, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: SJARQQHPXKPULK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 3.55, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(C)cc4)cc23)cc(OC)c1
InChIKey: WMOIBRASIVKPQO-RMKNXTFCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 438.48, ALogP 6.7, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZPZDGGXNORFAFM-YOLPVHPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.61, ALogP 3.33, HBA 8, HBD 3, PSA 109.5, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZARWWFLESYISHZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 628.78, ALogP 4.1, HBA 9, HBD 4, PSA 148.48, QED 0.1
Compound (SMILES): O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AQUUIDMAVBHSKQ-UNOMPAQXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.41, ALogP 4.15, HBA 6, HBD 2, PSA 81.18, QED 0.64
Compound (SMILES): CN1CC(=O)N(C[C@@H]2NC(=N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(=N)N[C@@H]24)C1=O
InChIKey: RNBVOMUGCJJLCL-LHXNNTKVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 555.6, ALogP -2.17, HBA 8, HBD 8, PSA 206.44, QED 0.15
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCNCC2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: ATNNUKBJZFOVTK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-syn (unknown origin) aggregation assessed as reduction in fluorescence intensity measured after 24 hrs by ThT flourescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 411.49, ALogP 3.58, HBA 6, HBD 5, PSA 115.38, QED 0.45
Compound (SMILES): O=C(O)COc1ccc(COc2cc(/C=C/c3ccc(OCC4CC4)cc3)cc(OCC3CC3)c2)cc1F
InChIKey: KKRZCHGAVZFFJZ-LZCJLJQNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 518.58, ALogP 6.62, HBA 5, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NC(C)(C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: OSSMVMKSVHUBNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 577.64, ALogP 4.92, HBA 6, HBD 4, PSA 159.24, QED 0.21
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2cn[nH]c2)C2CCN(C)CC2)cc1
InChIKey: GOATZVAJOQYDNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 399.54, ALogP 3.25, HBA 4, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 0.299 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(F)c(O)c(F)c4)cc3c2n1C1CCN(C)CC1
InChIKey: VZMSYPAXPQEWBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.45, ALogP 4.81, HBA 5, HBD 1, PSA 54.18, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: OCYAGXIPGJZUJN-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.3, ALogP 0.81, HBA 7, HBD 2, PSA 156.57, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(C2C3=C(c4ccccc4C3=O)N(C)C(=O)N2CC(F)(F)F)cc1
InChIKey: UHCSIDMONQSCSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.47, ALogP 4.21, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(F)n1
InChIKey: QULSQEFCIVQHAV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 351.47, ALogP 5.27, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): COc1cccc(F)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: DLJHFTASKDWISV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.7, ALogP 4.85, HBA 6, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(CC)CC)nc3)=[O+][B-](F)(F)O2)cn1
InChIKey: WGUKZTIXCKBIDR-UTLPMFLDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) oligomer measured by fluorescence assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.36
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1
InChIKey: KWYMDWISISCNQW-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 4.59, HBA 5, HBD 2, PSA 72.94, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCCCC4)cc1c23
InChIKey: VUWQPPDEVQRNNY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cncc2-c2nc3c(F)ccc(F)c3[nH]2)C1
InChIKey: GEDJAVRFLNHXMV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 491.44, ALogP 5.51, HBA 4, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(O[11CH3])c(F)c3)cnc2Cl)cc1
InChIKey: VYERBHSCSOLBFI-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc3cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: BZZJAVJGFQVBLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.9, ALogP 5.42, HBA 6, HBD 1, PSA 115.34, QED 0.31
Compound (SMILES): C[C@@H]1[C@H](O)CCN1c1cc(NC(=O)c2cccc(-c3cnn(C)c3)n2)c(C(F)(F)F)cn1
InChIKey: NSGBWKVTGDJMAI-KZULUSFZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.43, ALogP 3.11, HBA 7, HBD 2, PSA 96.17, QED 0.64
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C5CCC5)c4)ccnc3[nH]2)CC1
InChIKey: UGLAUSUYIWERBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.56, ALogP 3.38, HBA 5, HBD 1, PSA 74.23, QED 0.67
Compound (SMILES): Cc1cccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1C#N
InChIKey: FNNFNWQINVNKQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nc(C)ccc1F
InChIKey: NFELVQQHZHAYGB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DZXNYLQMXMVADP-LMMPKFLZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 691.81, ALogP 7.76, HBA 7, HBD 2, PSA 123.27, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(C2CC2)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OWBVXWHFLPZRAW-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.41, ALogP 7.15, HBA 5, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cc(O)c(O)c(Br)c1Br
InChIKey: BYDYQRLHNMDRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 42.84 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.02, ALogP 2.17, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(F)(CC(C2)c2ccccc24)C3)CC1
InChIKey: DJDJULYMXYLTJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.51, ALogP 3.6, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: RJTVPQLMBWIFKC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using AKRRRLSSLRA as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.02, ALogP 4.46, HBA 8, HBD 3, PSA 97.89, QED 0.35
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@H](O)[C@@H](N)C3)nn12
InChIKey: XLPSCOCJCGVPTM-WCQYABFASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.42, ALogP 1.5, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-IEBWSBKVSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to human partial length TEC (L341 to D620 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: DPOQOSJMDTZFOR-LBPRGKRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of GST-tagged recombinant UCHL3 (unknown origin) using Ub-Lys-TAMRA as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 298.37, ALogP 2.55, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncon5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: BFLXUOIESJEBLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human USP7 (208 to 560 residues) by SPR method
Measurement: Kd = 127.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.05, ALogP 2.99, HBA 11, HBD 2, PSA 141.12, QED 0.31
Compound (SMILES): CC1(N)CCN(c2cnc(SC3CCCCC3)c(N)n2)CC1
InChIKey: AYHWLAOORWXMBP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.49, ALogP 2.8, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIKey: QEOCVCRTNLETJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 463.59, ALogP 2.68, HBA 8, HBD 2, PSA 99.41, QED 0.5
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1
InChIKey: SBSSJQPICTZRIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.33, ALogP 3.11, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: YASSUQGNEXYLNC-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.36, ALogP 3.5, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: AJIIKPBRJPXZMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 387.91, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: GHMATVSBVUMZAE-LOSJGSFVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.61, ALogP 4.36, HBA 4, HBD 4, PSA 128.36, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: MXGJDILSMMVXLA-FSSWDIPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]deltorphin-II from mouse spinal cord DOP measured after 60 mins by liquid scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 597.68, ALogP -1.15, HBA 7, HBD 11, PSA 268.63, QED 0.06
Compound (SMILES): Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CN(Cc2nccs2)CCO1
InChIKey: VNLPYEMGHGDRRZ-MRVPVSSYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 400.39, ALogP 1.18, HBA 10, HBD 1, PSA 107.87, QED 0.7
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: QGKQWTDGYMKJSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) assessed as reduction of IgM-stimulated ERK phosphorylation by Cell-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.43, ALogP 2.35, HBA 8, HBD 4, PSA 156, QED 0.39
Compound (SMILES): CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: TVZNNFIVZKAFSM-STFWXSJUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 530.67, ALogP 2.46, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)COCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: PTJNYVXLFRBJGN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 738.75, ALogP 0.44, HBA 12, HBD 6, PSA 247.87, QED 0.04
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc([N+](=O)[O-])cc1
InChIKey: LLXZVONSOWGFJC-IZZDOVSWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 238.27, ALogP 1.15, HBA 4, HBD 2, PSA 93.55, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YHFFPRXEDCKDGF-DCPZBWSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2813.31
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCCCC(=O)NO)o1
InChIKey: YUQKZARLBONGOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 358.4, ALogP 2.43, HBA 8, HBD 3, PSA 132.09, QED 0.32
Compound (SMILES): CC(=O)c1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: ZMOZEVVIADAAHC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 307.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.56, ALogP 7.98, HBA 7, HBD 2, PSA 79.8, QED 0.21
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3c(c2)OC(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C3)cc1
InChIKey: RBADOYMMQHZSAY-LYKKTTPLSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.44, ALogP 0.95, HBA 7, HBD 6, PSA 201.13, QED 0.13
Compound (SMILES): COc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CDOMLWKPZCQCPS-YDXQKAQTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 566.92, ALogP 2.31, HBA 11, HBD 3, PSA 140.57, QED 0.3
Compound (SMILES): CCc1cccc(C)c1Oc1ccc(NS(=O)(=O)CC)cc1-c1cn(C)c(=O)c2cc(-c3cc(C)c(OCCO)c(C)c3)oc12
InChIKey: HGYVLHLSZZSESF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.76, ALogP 6.88, HBA 8, HBD 2, PSA 120, QED 0.16