lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: QWTVWGCSUMSFNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-BFC as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(CSC(=O)O)n2)c1C
InChIKey: CWEBRGCEIMHMHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human WPMY-1 cells assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.81, ALogP 4.4, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: HVGPBVPBRHMVEH-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1443.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C(C2=O)C2(C)C(=O)C3(C)C(c3ccccc3)=C2c2ccccc2)CC1
InChIKey: UIUZCPPYQICTIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor assessed as inhibition constant measured after 60 mins by competitive binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 603.76, ALogP 5.42, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: ZJVGZWWTWGRGFK-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): O=C(NCCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PPEZNNTYFJFRGE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(C(=O)NO)c3)s2)n1
InChIKey: VNEPDHLFWWAISE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.53, ALogP 2.99, HBA 8, HBD 3, PSA 117.1, QED 0.23
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4)C3=O)cc2)CC1
InChIKey: NXVZVYHGUMZAHM-QVTSOHHYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.6, ALogP 4.07, HBA 6, HBD 1, PSA 80.61, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: CRHYKOKAOCFFLD-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.54, QED 0.58
Compound (SMILES): Cc1conc1NC(=O)N[C@@H]1CCN(c2ccc3ncc(-c4ccccn4)n3n2)C1
InChIKey: UOWCNQWYMMKNHJ-CQSZACIVSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.43, ALogP 2.49, HBA 8, HBD 2, PSA 113.48, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: LIYTWZDPIGJWAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 749.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.1
Compound (SMILES): O=C1NC(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VCTLOEWZYIGVBO-BNNQUZSASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.47, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: RZVCBSGZKOFRJK-UFFVCSGVSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by absorbance based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.45, ALogP 0.87, HBA 8, HBD 3, PSA 154.69, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCc2ccccc21
InChIKey: DPFUQJQANIXWDN-WIOPSUGQSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 633.65, ALogP 5.24, HBA 5, HBD 3, PSA 127.25, QED 0.32
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCCC(=O)NO)c12
InChIKey: BHJOJVLBZYUYGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal GST-tagged full-length recombinant human HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.54, ALogP 4.57, HBA 8, HBD 4, PSA 138.19, QED 0.15
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: XLARJZRINWFNRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCCCC3)n2)c1
InChIKey: TVBMTBFUERRQCK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 482.43, ALogP 6.39, HBA 6, HBD 2, PSA 65.97, QED 0.41
Compound (SMILES): COc1cc(OC)c(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)O2)cc1OC
InChIKey: UWPJANIOFXYDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 420.44, ALogP 1.95, HBA 8, HBD 2, PSA 126.18, QED 0.65
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-PKOFMYQESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46
Compound (SMILES): CC(C)(C)Cc1c(C#Cc2ccccc2F)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIKey: POASQMAPVBXWBF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenergic receptor (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.96, ALogP 6.34, HBA 3, HBD 1, PSA 43.09, QED 0.39
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: YUQKNZJQFUMMII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 499.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 722.63, ALogP 5.37, HBA 11, HBD 2, PSA 128.71, QED 0.23
Compound (SMILES): CC(=O)c1ccc(Cn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)o1
InChIKey: LHSVUAGZCIQFIE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.4, ALogP 3.94, HBA 7, HBD 1, PSA 103.16, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BWINBHTTZLVXGT-RDJZCZTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: NIBXWPVTUDWSAY-FIXSFTCYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 516.69, ALogP 2.63, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(CCO)c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: FULRLUZBOZERKQ-OAQYLSRUSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 597.65, ALogP 2.82, HBA 10, HBD 2, PSA 107.06, QED 0.32
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
InChIKey: QMUKOEKTUBVPFU-DVZOWYKESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.55, ALogP 2.94, HBA 6, HBD 3, PSA 95.48, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: DSAPLZZRIOOUOA-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 3367.85
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nn(C)cc3c2)C(=O)N1C
InChIKey: QJVXFDORJYYPAW-LTKMBJGESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(c2ccccn2)C1
InChIKey: FXAXMDGEXGUYBN-HHHXNRCGSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 513.56, ALogP 3.65, HBA 9, HBD 2, PSA 124.66, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: IDPMEQMBDQUCKT-NDKUEENFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.5, ALogP 4.56, HBA 9, HBD 3, PSA 105.32, QED 0.16
Compound (SMILES): CN1CCN(c2cccc(C(=O)CC(=O)c3ccncc3)c2)CC1
InChIKey: KLTKMDQRTMSKQQ-UHFFFAOYSA-N
Target: Multifunctional procollagen lysine hydroxylase and glycosyltransferase LH3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60568
Assay: Inhibition of human recombinant LH3 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.4, ALogP 2.29, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: NNTCJFZHNHXBGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.48, ALogP 4.51, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1
InChIKey: WTQFRNPZZFQLLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 496.98, ALogP 3.6, HBA 6, HBD 3, PSA 132, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nccs1
InChIKey: WNWVLIMNIRKJPW-LBPRGKRZSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 303.39, ALogP 2.54, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1ccc(NCCCSC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: RTSVPQGEMHVGDV-NZQKXSOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.72, ALogP 6.52, HBA 5, HBD 1, PSA 32.34, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1NC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: BGKMPMGNJWNKHW-CXDXLJMYSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.54, ALogP 6.06, HBA 3, HBD 2, PSA 90.19, QED 0.36
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(F)cn1
InChIKey: YMTWJDCPCBQOIJ-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of AspH (unknown origin) by SPE-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 185.11, ALogP 0.62, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): C1=C(c2c[nH]c3cccc(-c4ccccc4)c23)CNCC1
InChIKey: AVDPQTIOXLYHMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O[C@]12C[C@@H]3C[C@H](C1)[C@H](Nc1c(-c4cn[nH]c4)cnc4[nH]ccc14)[C@@H](C3)C2
InChIKey: GRNVQRLQIUHOOP-FZRRDAJLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1CCN(c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: LKDHHNQNIRYCTL-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7857 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.45, ALogP 1.14, HBA 6, HBD 3, PSA 126.65, QED 0.7
Compound (SMILES): CO[C@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-VKQKDJGISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.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: MYUITEJWJZHTBH-DIBFXYFISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1136.33
Compound (SMILES): COCCOCCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: HZBAKQLOTJCSJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 562.71, ALogP 4.74, HBA 7, HBD 2, PSA 84.53, QED 0.26
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)O)c1nnc(C)n1-2
InChIKey: WSYLTXUNMXZHLY-HNNXBMFYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 457.94, ALogP 3.39, HBA 7, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): COCCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: RJHREQOUJMQXBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.48, ALogP 2.8, HBA 9, HBD 3, PSA 137.69, QED 0.3
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cccc12
InChIKey: OHVCEEHTXZCEQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.39, ALogP 2.67, HBA 4, HBD 2, PSA 83.54, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCc3ccc(S(C)(=O)=O)cc3)cc2O1
InChIKey: FHOYRLXKRQKLQD-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 2.41, HBA 7, HBD 2, PSA 101.93, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)N1CCC(F)(F)C1
InChIKey: PTLIGCVGPQRHIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): C.N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JBVVIMKHJVYTHF-LWMNGTQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1387.45
Compound (SMILES): CSc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: ZLUFXDBYYTWXFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1173.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 442.54, ALogP 4.24, HBA 5, HBD 1, PSA 87.15, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIKey: MUGAIMYMFUOCEB-ONNFQVAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4-catalysed NEN 4-hydroxylation in human liver microsomes assessed as inhibition constant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 274.32, ALogP 3.71, HBA 3, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(O)c2)cs1
InChIKey: KPWZZHNCABTUGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin) using PI lipid kinase as substrate in the presence of 10 uM ATP by Adapta universal kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.61, ALogP 3.99, HBA 10, HBD 2, PSA 122.89, QED 0.23
Compound (SMILES): O=C1NC(N[C@H]2CC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YMIDGKZVYFXIBW-URQBRDCWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: TWDAYUKEAHMUJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 582.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.52, ALogP 3.54, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): C=CC(=O)N1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncsc3n2)C1
InChIKey: QTORWETWLFGNQW-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD3 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.39, ALogP 3.76, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nn(C)cc3c2)C(=O)N1
InChIKey: VOXHNNQHNDOGSK-GESOSKEOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): [O-][n+]1cccc(CCOC2CCCc3ccccc32)c1
InChIKey: RFRLUFTULUUZFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 269.34, ALogP 2.96, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): Cn1cnc(-c2nc(-c3cccnc3)no2)n1
InChIKey: KRKFWOIXXGCGHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human WPMY-1 cells assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 228.22, ALogP 0.93, HBA 7, HBD 0, PSA 82.52, QED 0.65
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: IVLRAHPECPEXTN-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.61, ALogP 4.51, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(C4CCCC4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: XHXOCJXYZXLDRI-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 0.5, HBA 9, HBD 4, PSA 138.76, QED 0.53
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(C(=O)O)cc2s1
InChIKey: MLYXMALTIGQLLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q2J0
Assay: Inhibition of pig brain mitochondrial MAO-A using [3H]5-HT as substrate incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 363.78, ALogP 4, HBA 5, HBD 4, PSA 111.55, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: LHEVQARANJPCFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.4, ALogP 3.07, HBA 8, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): O=c1ccc2ccc(COC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cc2o1
InChIKey: VKWSRUWNMWEHHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.28, ALogP 5.25, HBA 5, HBD 0, PSA 57.26, QED 0.4
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)Nc1ccc(O)cc1
InChIKey: LXSRCZCQWGUWFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.43, ALogP 4.48, HBA 4, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)c(C)c1
InChIKey: RILDWXOQLWEXDG-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIKey: UBHRMCNTIWNKMH-SIKLNZKXSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 593.59, ALogP 4.9, HBA 5, HBD 4, PSA 136.04, QED 0.29
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: WDVRKVPNGSFWTB-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 477.58, ALogP 3.95, HBA 5, HBD 2, PSA 66.73, QED 0.3
Compound (SMILES): OC[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: GQHICRTXIJFNDS-XJKSGUPXSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.34, ALogP 6.14, HBA 3, HBD 1, PSA 46.26, QED 0.51
Compound (SMILES): NCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MEGNCLBXJMSXAB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 1.89, HBA 5, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): O=C1CN(Cc2ccccc2)C(=O)C(Cc2cccc(O)c2I)N1
InChIKey: AKPYHERVTMOJST-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.25, ALogP 2.07, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): O=C(NCc1ccccn1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MVWSNDOWPJFWMM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.53, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
InChIKey: NJSBYJDACKEXSS-MOSHPQCFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.54, ALogP 5.36, HBA 5, HBD 2, PSA 66.38, QED 0.41
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(Cl)c(O)c3)s2)c1=O
InChIKey: RJAJFEYLQCEHCJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.8, ALogP 2.08, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c2)cc1
InChIKey: XADHWMPKONEAES-HOTGVXAUSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in African green monkey COS-1 cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.38, ALogP 1.33, HBA 6, HBD 4, PSA 148.18, QED 0.5
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JEXSOFPQDXJKCO-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 398.46, ALogP 2.82, HBA 7, HBD 1, PSA 95.34, QED 0.75
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: XQZSGOBAYDQIAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 834.55 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.95, ALogP 4.84, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc21
InChIKey: HBBPDNLIBIZZFL-YBEGLDIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Cn1c(=O)ccn(Cc2ncc(-c3cccc(O)c3)s2)c1=O
InChIKey: GPDLFIQVHNOJNY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.42, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOC3(c4ccccn4)CCOC4(CCCC4)C3)CC2)n1
InChIKey: VILSZFKXSYCHGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.6, ALogP 5.04, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CCC(=O)NCCCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NOTNURPEFWOZFT-JBEIIWGISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1277.5
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JCZHWVONQTUZII-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 530.61, ALogP 3.9, HBA 8, HBD 1, PSA 106.78, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(N)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: ODTGXINNSNOMFG-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 20.93 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.63, ALogP 3.79, HBA 4, HBD 2, PSA 80.36, QED 0.73
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccccc3S(N)(=O)=O)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: IXHUCPVVPYRMGG-UHFFFAOYSA-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 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8863 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(C3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: LQRWGLLYGJBSEV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.55, ALogP 7.87, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: HAJZMHJFOROAIK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@@H](O)[C@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIKey: FZDYDDBXXVCRTR-YMRXKLBXSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.42, ALogP 1, HBA 8, HBD 2, PSA 118.51, QED 0.71
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4cc(F)cc(F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: LFAAXEJCOZHVLW-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 485.45, ALogP 0.63, HBA 10, HBD 4, PSA 153.34, QED 0.32