lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)N1CC(F)(F)C[C@@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)[C@@H](C)CC
InChIKey: MEJIGLZXBQVUAW-KZDDHRSZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 measured at 5 mins interval for 1 hr by fluorescence method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 595.69, ALogP 2.49, HBA 6, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4C[C@H](O)[C@@H](O)C4)cc3)ccc21)N(O)C=O
InChIKey: HOWGEUFURVGLOQ-FKBYEOEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE expressed in HEK293 cells using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 453.52, ALogP 0.91, HBA 9, HBD 3, PSA 114.95, QED 0.17
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: QEWJRTUCCOIWLO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 532.57, ALogP 4.56, HBA 5, HBD 3, PSA 90.28, QED 0.34
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC2CCCCC2)cc1
InChIKey: XUKRUIUVFDEQJC-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 464.65, ALogP 5.91, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: FPVBFPYOQPTNLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 453.63, ALogP 5.02, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)cc2OC)nc2[nH]ccc12
InChIKey: LMFRLKQMMLEFRK-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 2.97, HBA 7, HBD 2, PSA 101.6, QED 0.64
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MJMYPIVLFFMZAC-YYSPBGNDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 588.13, ALogP 5.51, HBA 5, HBD 2, PSA 108.29, QED 0.23
Compound (SMILES): Oc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)c(O)c1
InChIKey: IZAYEKLSRQREBG-ODLFYWEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3285 nM (pChEMBL 5.480000019073486)
Descriptors: MW 296.37, ALogP 2.79, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C)cn2)c1OC
InChIKey: QEFXBBGNUZPWAR-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.48, ALogP 3.31, HBA 7, HBD 3, PSA 118.13, QED 0.52
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1
InChIKey: SDFQXNZVVJQIAX-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.92, ALogP 2.87, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): C#CCN1CCC(CO)CC1
InChIKey: VCERCHZMFVTHBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.22, ALogP 0.32, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIKey: PQUGAIQHFVZMFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.5, ALogP 1.14, HBA 10, HBD 3, PSA 126.02, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1ccc([C@H]2C[C@@H]2NCC2CCN(CCCc3ccc(C(=O)NO)cc3)CC2)cc1
InChIKey: NUHULANAKMSLMG-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.66, ALogP 4.87, HBA 6, HBD 3, PSA 90.63, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AJVDIBTZNDJXEE-JMHPHXCKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using 3163v as substrate preincubated for 15 mins followed by substrate addition and measured after 40 mins by fluorometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1080.23
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4ccc(F)cc4)cc32)c(C)c1NC(=O)CBr
InChIKey: ZJURVNAPYUVIOQ-LQFJMUIISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 553.43, ALogP 4.96, HBA 3, HBD 4, PSA 103.09, QED 0.25
Compound (SMILES): COc1cc(NC(=O)[C@H](N)c2ccccc2Cl)ccc1-c1cn[nH]c1
InChIKey: KGOAUGHDPHDYBB-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.81, ALogP 3.38, HBA 4, HBD 3, PSA 93.03, QED 0.65
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1N)[C@@H](C(N)=O)c1ccccc1
InChIKey: ZJVZWZAQXWIKKN-SPLOXXLWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR ligand binding domain incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.44, ALogP 3.98, HBA 3, HBD 2, PSA 89.42, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: JVMPHSVTHWBZJL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.6, ALogP 4.19, HBA 9, HBD 1, PSA 91.55, QED 0.42
Compound (SMILES): OC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
InChIKey: HGYWFXIFINVXSA-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by IonWorks patch-clamp electrophysiology assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.39, ALogP 3.77, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CC(C)(COc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: GRSMVVJJBSUIMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.87, ALogP 5.14, HBA 4, HBD 2, PSA 85.44, QED 0.6
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](CC#N)C4)c3)n2)cn1
InChIKey: KFJISGLWXZJDHZ-GGYDESQDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.45, ALogP 2.93, HBA 9, HBD 0, PSA 113.41, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(O)cc2OC)cc1
InChIKey: QUHXNRWSZSZFQO-WKALFTOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 37760 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4nccc(N5CCOCC5)c4c3)c2c1
InChIKey: YQGPMPFGHBENNN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 387.44, ALogP 2.97, HBA 5, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: GGEHWIKRSUPVJI-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3[nH]c4ccccc4c3c2)[nH]1
InChIKey: WEWJFMNQRDNQRG-UHSQPCAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 539.72, ALogP 6.53, HBA 4, HBD 3, PSA 93.88, QED 0.19
Compound (SMILES): C=CCCCc1ccnc2ccc(-c3c[nH]c4ncc(CN(C)CC=C)cc34)cc12
InChIKey: QBCDQXGBQXNGKL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.54, ALogP 5.9, HBA 3, HBD 1, PSA 44.81, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)cc1
InChIKey: ROZAKKISAVUZDL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.71, ALogP 2.7, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(OC)cn2)c1OC
InChIKey: GKHGVNLHTJTHHE-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.48, ALogP 3.01, HBA 8, HBD 3, PSA 127.36, QED 0.48
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1
InChIKey: WMMCWNRDLKCWCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 562.57, ALogP 5.07, HBA 8, HBD 2, PSA 101.28, QED 0.2
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)ccnc5[nH]4)c3n2)c1
InChIKey: GDAKGBQDCZVDKR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.54, ALogP 4.3, HBA 7, HBD 3, PSA 128.37, QED 0.35
Compound (SMILES): CC(C)COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: VBOPOANOSXCWQK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.09, ALogP 5.48, HBA 8, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)c3ccco3)CC2)CCc2ccc(Cl)cc21
InChIKey: KHPOIBBWMVNTMI-WFXMLNOXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 414.98, ALogP 5.27, HBA 3, HBD 1, PSA 45.48, QED 0.72
Compound (SMILES): Oc1ccc(C(Cn2ccnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: RCEHDVHLUQMMMG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of ES2 from recombinant human ER-alpha incubated for 2 hrs by fluorescence based assay
Measurement: EC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.44, ALogP 4.66, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2cccc(F)c2)n1
InChIKey: QSSHMVOWCRUZLX-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 316.32, ALogP 2.51, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: BJGUNPHAGGXHRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 318.34, ALogP 3.12, HBA 6, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): Cc1n[nH]cc1-c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BPYMZTBMBKFQPY-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.51, HBA 5, HBD 4, PSA 94.31, QED 0.37
Compound (SMILES): Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: REWJLEXLSFEDEB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.51, ALogP 3.23, HBA 6, HBD 1, PSA 86.09, QED 0.7
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccc(C)cn3c2=O)cc1
InChIKey: ZRQDJERBFVZOEZ-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: LWWQXOKIFCFZLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.36, ALogP 6.28, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)ccc12
InChIKey: LVYYLNLPUVKOQN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.6, ALogP 7.56, HBA 7, HBD 1, PSA 85.03, QED 0.2
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1
InChIKey: ARJRTTZELVZADZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.22, ALogP 7.17, HBA 5, HBD 0, PSA 23.88, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(C(C)(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: BQMAPYJJMKEJJS-MFVNDEGASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.362 nM (pChEMBL 9.4399995803833)
Descriptors: MW 877.06, ALogP 7.97, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=S(=O)(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIKey: JMDJVTKHPSFJBK-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.44, ALogP 3.8, HBA 6, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): COc1ncccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: CLWWYTKLOAPLPL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): Cl.N[C@H]1CC[C@H](Nc2c(NCC3CCOCC3)cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1
InChIKey: FHUVRSYVNUWBJU-VZUNXAKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 604.76, ALogP 5.62, HBA 8, HBD 5, PSA 142.87, QED 0.15
Compound (SMILES): O=C(SCCc1cccc(O)c1)SCc1ccccc1
InChIKey: IXMZTDKTCCMJQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.44, ALogP 4.72, HBA 4, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: XAEXVBQKPYJEDY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) incubated for 30 mins using AMC arachidonoylamide substrate by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.71, ALogP 4.84, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): Cc1cc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)ccc1F.Cl
InChIKey: JTKJTEJHFQQLKS-HSACNDHRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.39, ALogP 0.95, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: FQHFSRHRIAXUPP-WYMPLXKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488, ALogP 3.84, HBA 9, HBD 2, PSA 128.15, QED 0.31
Compound (SMILES): COc1ccc(Cn2c(CCN3CCOCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIKey: LFQNOOUXGCTEKD-QGPARTDRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 672.79, ALogP 3.81, HBA 9, HBD 3, PSA 150.19, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCC(=O)O)[C@@H](O)[C@H]1O
InChIKey: NXYASUPQOLTZJX-QQRWZLOUSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.56, ALogP -0.39, HBA 13, HBD 5, PSA 229.08, QED 0.2
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: KGUGNCJQOQZVJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.38, ALogP 4.18, HBA 5, HBD 3, PSA 98.83, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4ccccc4)n3)cc12
InChIKey: VUPZOJFTOUSWQP-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)c1
InChIKey: FUNRSCQXPFDWFX-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: ANCAHHAAUGCRLS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 508.55, ALogP 6.89, HBA 7, HBD 2, PSA 107.74, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: BZDXQBNBTOUHQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.49, ALogP 0.77, HBA 5, HBD 2, PSA 95.74, QED 0.76
Compound (SMILES): C/C=C/CNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GCJATRDSAOVMFV-NSCUHMNNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.43, HBA 3, HBD 3, PSA 70.23, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YTVCUSYFBNSHSI-HFNQZEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1205.43
Compound (SMILES): Cc1cc2c(C3=CCCCC3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: SHAXDHHYFHRXLI-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.63, ALogP 4.03, HBA 5, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): C#CCNC1CCc2c(OCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: ZYAFXEVOOPCAME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.15, ALogP 6.14, HBA 5, HBD 1, PSA 32.67, QED 0.19
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3cnccn3)CC2)cc1
InChIKey: ATGGHACHMARXLW-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.51, ALogP 2.71, HBA 7, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1
InChIKey: WBFGOFIEIRLCBO-DAFODLJHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 8412.01 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.42, ALogP 4.04, HBA 7, HBD 1, PSA 106.02, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1
InChIKey: WOSCFDBVQAKFEG-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.55, ALogP 4.12, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc([N+](=O)[O-])c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: HZLFXUUVVAHBBX-RSAXXLAASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.48, ALogP 2.97, HBA 7, HBD 3, PSA 143.07, QED 0.32
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(F)cc1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: PFNDLHUUVRPUCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 498.96, ALogP 6.47, HBA 5, HBD 2, PSA 92.47, QED 0.24
Compound (SMILES): Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(Cl)cc12
InChIKey: WVWFPNBJDFSYGW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 490.05, ALogP 4.99, HBA 6, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): COc1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: RSBYAWQEIFUNLD-FLFQWRMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(DE3) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate addition by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.47, ALogP 3.07, HBA 9, HBD 2, PSA 163.8, QED 0.29
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2O)n1
InChIKey: XLTSJOKHMKDMMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.78, ALogP 2.74, HBA 7, HBD 2, PSA 97.34, QED 0.58
Compound (SMILES): CCS(=N)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: KYIWYVONZDUDJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 546.4, ALogP 7.31, HBA 4, HBD 3, PSA 91.28, QED 0.29
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)N4CCCC4)c3F)cccc12
InChIKey: SKKINZODGXHKJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 464.91, ALogP 3.01, HBA 6, HBD 3, PSA 130.31, QED 0.53
Compound (SMILES): Cc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)nc2[nH]1
InChIKey: YIKLJNVLVVFHAW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 576.77, ALogP 6.5, HBA 8, HBD 4, PSA 121.03, QED 0.18
Compound (SMILES): C#CCNC1CCc2c(OCCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cccc21
InChIKey: SWTXSNLJALLUBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 596.8, ALogP 5.46, HBA 7, HBD 1, PSA 66.81, QED 0.17
Compound (SMILES): CN(C)c1ccc(Nc2cc(-c3ccccc3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: BMCMPSMSBPGVKY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 405.5, ALogP 6.16, HBA 3, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H](OCc3ccc(Br)cc3)c3[nH]c4ccccc4c3CCN(C#N)C[C@@H]2CC[C@@H]1O
InChIKey: PORCWYGYBFXAHK-JWRODKNGSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Antagonist activity at human PRLHR expressed in CHO-K1 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 566.5, ALogP 5.09, HBA 6, HBD 2, PSA 98.58, QED 0.34
Compound (SMILES): COc1ccc2cnnc(CCNC(=O)C3CC3)c2c1
InChIKey: JDWBNGMESBOMNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 271.32, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCS(=O)(=O)CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: WWWHQVFZXCBOTC-HXUWFJFHSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Mus musculus
UniProt: Q8BH82
Assay: Inhibition of full length mouse NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.61, ALogP 2.24, HBA 7, HBD 1, PSA 95.5, QED 0.69
Compound (SMILES): COc1ccc(CCSC(=O)SCc2ccc(Cl)cc2Cl)cc1
InChIKey: SLQQTEJJLRZQBF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.35, ALogP 6.33, HBA 4, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: GJPOIPQWLYJRHG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.57, ALogP 6.21, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: SBRJLPKKZHHGCO-CQSZACIVSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated acetylated peptide as substrate measured after 20 mins by AlphaLISA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.92, ALogP 5.13, HBA 6, HBD 1, PSA 72.86, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3c2CSCC3)c1
InChIKey: MXQIWUCOUMEFAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins fin presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 541.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.52, ALogP 4.93, HBA 7, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(N)c(Br)c2)CC1
InChIKey: LGPOBVLZHCYRKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human recombinant 5-HT2A receptor after 60 mins by scintillation counting analysis relative to control
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.94, ALogP 3.93, HBA 7, HBD 3, PSA 127.75, QED 0.29
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)ccc2cn1)C1CC1
InChIKey: MUBJROZPDFWDIB-ROUUACIJSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.47, ALogP 3.15, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): CCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: MYZPWIZNMXROSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.5, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): OC1(C(F)(F)F)CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CC1
InChIKey: KISIXYFILRCUDO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.53, ALogP 5.95, HBA 8, HBD 2, PSA 88.33, QED 0.35
Compound (SMILES): COc1ccc(CN[C@H]2C[C@@H](C(=O)OCCc3ccc([N+](=O)[O-])cc3)N(Cc3ccccc3Cl)C2)cc1
InChIKey: HOWXFCDKOQOSKZ-HOFKKMOUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]NPFF from human NPFFR2 expressed in CHO cell membranes incubated for 120 mins by scintillation/luminescence counting method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.02, ALogP 4.78, HBA 7, HBD 1, PSA 93.94, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(F)cc3F)s2)cc1
InChIKey: ZYPBPRUPMVUKSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.47, ALogP 5.58, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
InChIKey: OSRSPGCQYFZYGQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.63, ALogP 4.9, HBA 6, HBD 3, PSA 105.83, QED 0.3
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCOC)cc1
InChIKey: NNOHSPGASWAZBG-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 440.58, ALogP 4.23, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CC(CO)(CO)C4)c3)cc12
InChIKey: IZRNLJNOSVICSR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.5, ALogP 2.06, HBA 7, HBD 4, PSA 127.26, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: JTXWMLGNYQSZPC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.75, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DKOCPOGYVUZBLT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: HYDBHZJGACZOGV-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.64, ALogP 6.31, HBA 6, HBD 3, PSA 93.45, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccccc1
InChIKey: JDPZWUGPIRDPKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 2.3, HBA 4, HBD 3, PSA 93.45, QED 0.64
Compound (SMILES): Cc1cnc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1
InChIKey: ULPISFOUUDRJFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.52, ALogP 5.44, HBA 7, HBD 1, PSA 95.7, QED 0.37