lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VFOGOBDGQIBPAQ-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 498.51, ALogP 5.47, HBA 7, HBD 3, PSA 138.27, QED 0.29
Compound (SMILES): COC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XCRJLWWBCWZZFK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.4, ALogP 3.46, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): Nc1ncc(-c2ccc(-c3nn[nH]n3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: BXTYOXROXYEMIK-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 = 5388 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.8, ALogP 3.83, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1F
InChIKey: DXNLPXGYNCZMPX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.21, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): N#Cc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1
InChIKey: YPNCNELXOCCEGW-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 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 523.64, ALogP 6.6, HBA 6, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2cc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIKey: TUEACXXGCIOPFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.58, ALogP 2.99, HBA 7, HBD 2, PSA 136.62, QED 0.5
Compound (SMILES): N#C[C@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: BMWZZHHECRWIQA-ZBFHGGJFSA-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 483.5, ALogP 3.79, HBA 6, HBD 3, PSA 109.73, QED 0.52
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3C3CC43)CC2)no1
InChIKey: AQRCKNBRGDXJSE-BHTAHFLVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.88, ALogP 5.24, HBA 5, HBD 0, PSA 56.74, QED 0.61
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PROYOBJYJLSJDN-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.6, ALogP 6.1, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO
InChIKey: MKAPFCBLWCECBI-GYCJOSAFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 488.56, ALogP 3.38, HBA 6, HBD 3, PSA 80.31, QED 0.43
Compound (SMILES): Cc1ncc(C(=O)Nc2cc3nc(-c4cnc(C)n4C)ccc3cn2)s1
InChIKey: ORTLLMXJDJAQFM-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 364.43, ALogP 3.36, HBA 7, HBD 1, PSA 85.59, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: MXEYHLXTUDRFTC-INIZCTEOSA-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 377.81, ALogP 2.2, HBA 6, HBD 1, PSA 81.29, QED 0.74
Compound (SMILES): N#Cc1ccc(N2C3CCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1
InChIKey: WKWYANDGYZVVAK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 in pooled human liver microsomes using dextromethorphan as substrate incubated for 20 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 2.61, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): Cc1ncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3n2)n1C
InChIKey: OZVHKAAUEWHQSB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.58, ALogP 4.38, HBA 8, HBD 3, PSA 116.23, QED 0.29
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2C[C@H](C(=O)C3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: WJADXPRPSPYOJG-JOCHJYFZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.03, ALogP 5.33, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): Nc1ncc(-c2ccncc2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: JLRIJKVMMZEKDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.34, ALogP 3.35, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: LCDLZOQBIJTJLB-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 571.5, ALogP 7.43, HBA 4, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): CNC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIKey: MXMXGPIDCZRPRS-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.52, ALogP 2.24, HBA 9, HBD 2, PSA 105.79, QED 0.48
Compound (SMILES): CN1CCN(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)C1=O
InChIKey: SRSLIRBECCWKOE-ZDUSSCGKSA-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 459.48, ALogP 3.68, HBA 5, HBD 3, PSA 89.18, QED 0.55
Compound (SMILES): C#CCN(Cc1ccc(OCc2cccc(F)c2)cc1)[C@@H](C)C(N)=O
InChIKey: WWGWWANZRVLADW-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.4, ALogP 2.71, HBA 3, HBD 1, PSA 55.56, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(NC(=O)N4CCOCC4)c3)cc12
InChIKey: FDCQVKLHKYYCHL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.47, ALogP 3.14, HBA 6, HBD 3, PSA 125.13, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(OC)cc3)s2)cc1
InChIKey: NBWJYVUYQITPIR-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 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 444.51, ALogP 5.31, HBA 6, HBD 1, PSA 77.52, QED 0.39
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: WTKBTMUUWJPQPW-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human wild type N-His tagged FGFR4 (460-802) using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.93, ALogP 2.15, HBA 9, HBD 2, PSA 116.6, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: CGFMLQROEREMOV-IHLOFXLRSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.65, ALogP 5.4, HBA 4, HBD 3, PSA 64.6, QED 0.26
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: CDVUSWWKCZZOPO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 410.47, ALogP 4.02, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): CNC(=O)Nc1nccc(COc2cc(OC)c3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)n1
InChIKey: KKSKMVMNCUHWCH-GJZGRUSLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.54, ALogP 3.14, HBA 9, HBD 4, PSA 130.52, QED 0.42
Compound (SMILES): CS(=O)(=O)SCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: CRXCUHIDRXZOEO-SOFGYWHQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubated for 0.5 to 30 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.36, ALogP 4.09, HBA 5, HBD 1, PSA 74.68, QED 0.22
Compound (SMILES): COc1ccc2nc(C3CC3)nc(CCNC(C)=O)c2c1
InChIKey: OBBXEJIBJWTYKK-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 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 285.35, ALogP 2.19, HBA 4, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIKey: BOJVBIBNNHOZCU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.4, ALogP 5.16, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: QIRMNOBUBADDTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 497.59, ALogP 4.55, HBA 6, HBD 5, PSA 139.2, QED 0.18
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cncc12)N1CCOCC1
InChIKey: QBEYIRLBIMQZPF-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.49, ALogP 4.5, HBA 5, HBD 0, PSA 55.32, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1
InChIKey: FFSYPDOYYMJFKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 6 +/- 0.2 nM)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 501.54, ALogP 7.15, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): Cn1cncc1C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: TWMSOAIQBZVXGT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 634.69, ALogP 4.3, HBA 9, HBD 2, PSA 145.99, QED 0.24
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: XRCYPDQFYQCAAT-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 476.54, ALogP 6.56, HBA 5, HBD 3, PSA 112.49, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCOCC2)c1=O
InChIKey: ZLPPCRBIYNNFQT-HFZDXXHNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.63, ALogP 3.55, HBA 7, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
InChIKey: FXIHQUPVPUKVJH-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.38, ALogP 3.86, HBA 7, HBD 2, PSA 105.44, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: LTJCNTBQDKLXEA-XYHIKERESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 734.98, ALogP 10.76, HBA 4, HBD 4, PSA 98.66, QED 0.08
Compound (SMILES): Cc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: YAPIPGOLZSTISM-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.51, ALogP 4.13, HBA 10, HBD 3, PSA 135.29, QED 0.34
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIKey: OBHILHVVZQGWIU-BJMVGYQFSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.57, ALogP 4.03, HBA 6, HBD 4, PSA 132.11, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LQIJERUSRSBOTO-PDASMPFXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant N-terminal His-tagged human PTP1B (E2 to N321) expressed in Escherichia coli expression system assessed by dephosphorylation of substrate pNPP measured for 4 mins by plate reader analysis
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 2377.68
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: GWQQCCWQXFJUHJ-UHFFFAOYSA-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 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.51, ALogP 2.13, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): CC(C)CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: LWTPFXMUZKOEMR-HNNXBMFYSA-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.93, ALogP 4.81, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): CC1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)CC1
InChIKey: ZNXLTLNJAJGULG-INIZCTEOSA-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 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(C)(C)C)nc23)C1=O
InChIKey: QOYZHUQEWFRBJB-PMXSJFBMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.67, ALogP 3.15, HBA 7, HBD 3, PSA 112.14, QED 0.58
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: AHUWZNKYYDOFGV-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.59, ALogP 6.36, HBA 5, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccccn1
InChIKey: FFVGWQAHUAORDC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.49, ALogP 3.78, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): Cc1cc(-c2nn(C)c3nc(N)ncc23)cnc1OCC12CCC(N)(CC1)CC2
InChIKey: ZGZDPGSCHBPJMQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.5, ALogP 2.75, HBA 8, HBD 2, PSA 117.76, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: JXLSBCOPMLVBLO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.41, ALogP 4.11, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Nc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nn[nH]c2n1
InChIKey: XBWRTBUYSVKILQ-BQEUZBSESA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.61, ALogP 5.09, HBA 5, HBD 3, PSA 92.51, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc2c1C(C)CCC2
InChIKey: KXLYMYRPYAWYSK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.53, ALogP 6.07, HBA 5, HBD 2, PSA 59.59, QED 0.42
Compound (SMILES): O=C1/C(=N\Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: KYVZVVOQWWCVPP-MOHJPFBDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length His-tagged Mcl1 (unknown origin) preincubated for 30 min followed by 5-FAM Bid-BH3 addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 4.49, HBA 8, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(c2nc3ncc(Cl)cc3c3ncnn23)CC1
InChIKey: JAXUIZVKVLIYLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 303.76, ALogP 1.08, HBA 7, HBD 0, PSA 62.45, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F
InChIKey: JJBXWQIIJMPFIK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 577.59, ALogP 3.11, HBA 8, HBD 3, PSA 168.05, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC(C4CC4)C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: LQSMZCYTCVEJFP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 644.79, ALogP 6.2, HBA 7, HBD 2, PSA 128.17, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-NWDGAFQWSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)nn1
InChIKey: QCOJLKVLLTZZSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.41, ALogP 4.59, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: MJWREVBCGSIIAY-VSZCRCLISA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.69, ALogP 3.2, HBA 5, HBD 5, PSA 127.09, QED 0.37
Compound (SMILES): Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCc1ccccc1
InChIKey: IAXUVNLMICNSGP-QFXBJFAPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP -0.32, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: MCZLVBATDDLDAC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.9, ALogP 4.1, HBA 6, HBD 0, PSA 66.12, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: NCNRXHBCJNHSAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.57, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: BEPDFRPSNCPHCP-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 292.34, ALogP 1.27, HBA 5, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): COC1CCN(C(=O)N[C@H]2CC[C@H](c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCc6ccccc6)C5)c5ccccc5)n4)cc3)CC2)CC1
InChIKey: XICVZIZAXPSQGB-ZFRPBYHLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 831.03, ALogP 7.04, HBA 7, HBD 4, PSA 161.23, QED 0.13
Compound (SMILES): CCCCCCCCC[C@H](C)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHJBQVKMEHMNSJ-ARTPSBNFSA-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 528.63, ALogP 1.18, HBA 12, HBD 4, PSA 191.78, QED 0.26
Compound (SMILES): CC(C)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: HKSXMVBEMPZHJC-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.9, ALogP 4.56, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1COCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-RNXOBYDBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): O=C(CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1)N(c1ccccc1)C1CCCCC1
InChIKey: QFHZTAFMZCTOBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.64, ALogP 5.22, HBA 3, HBD 1, PSA 42.58, QED 0.48
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(C)cc2)CC1)c1ccc(OC)cc1
InChIKey: ZIPKXVUJNLWDTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.56, ALogP 4.7, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC3)C[C@H]21
InChIKey: HLXYTIWCONMVCO-GQRGEFGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.53, ALogP 3.83, HBA 6, HBD 1, PSA 95.37, QED 0.74
Compound (SMILES): Cc1ccc(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)cc1
InChIKey: LUEXEMVZTABOBD-MJOPLTPXSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium containing 4 mM K+ and 500 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 574.63, ALogP -4.9, HBA 15, HBD 10, PSA 271.61, QED 0.14
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1
InChIKey: CWWWLWINFJYDAB-XMMPIXPASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 598.67, ALogP 1.92, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): CC(C)(CO)Cn1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21
InChIKey: CEWOYNHYISZPFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant FLAG-tagged PKD2 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 336.4, ALogP 2.58, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C#N)cc3)ccn2)ccn1
InChIKey: BMFDPTZPMFMHEN-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 452.52, ALogP 5.31, HBA 8, HBD 2, PSA 108.88, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc(C(=O)Nc4ccccc4CC(=O)O)c3)cc2)CC1
InChIKey: UTWXDNZWMQAUKL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.55, ALogP 3.98, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): COc1cc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)ccc1Cl
InChIKey: GFKRWPNMQSLPGF-WLRTZDKTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.93, ALogP 4.95, HBA 6, HBD 2, PSA 94.09, QED 0.43
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIKey: ZRGMZIXVBWLLHA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 536.72, ALogP 4.81, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): Oc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1F
InChIKey: MDQXNVZAFBXRIJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.82, ALogP 4.02, HBA 7, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cncc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: NXEOXXTUJXYHIV-LWAJAQLZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.03, ALogP 5.16, HBA 6, HBD 2, PSA 81.06, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CC2SCCNC2=O)cc1
InChIKey: NWPAXMXJJARHNG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(n2)Nc2cc(Cl)cc(c2)C/C=C\COCCN3)n1
InChIKey: VTOBJSPIZKGERB-UPHRSURJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.86, ALogP 4.89, HBA 7, HBD 2, PSA 84.85, QED 0.5
Compound (SMILES): CCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: SCELQBVHISIVJG-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.95, ALogP 6.27, HBA 5, HBD 2, PSA 70.93, QED 0.36
Compound (SMILES): Nc1nn2c(-c3ccc([N+](=O)[O-])cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XEDPDGPVDPXHDH-GHVJWSGMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 438.43, ALogP 2.95, HBA 10, HBD 2, PSA 184.23, QED 0.27
Compound (SMILES): COc1cc(NCc2cccc(-c3ccccc3)c2C)c(Cl)cc1CN[C@H](CO)C(=O)O
InChIKey: KJAYFOIXDVKLQN-HSZRJFAPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.95, ALogP 4.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: LUHMIRSYHUCEHG-UHOFOFEASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.51, ALogP -0.03, HBA 7, HBD 4, PSA 151.06, QED 0.32
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H](O)C1
InChIKey: VUGYKDOKOLKKRA-SNVBAGLBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) by ITC analysis
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 286.33, ALogP 1.39, HBA 6, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C1CCCCC1
InChIKey: UJWJTEIYWBCRRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.49, ALogP 3.62, HBA 4, HBD 2, PSA 67.15, QED 0.71
Compound (SMILES): Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VCNJYHGDMDELAI-LBPRGKRZSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1
InChIKey: WIYQKOSNHXVUKK-VXLYETTFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.49, ALogP 3.37, HBA 8, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): O=C(Nc1ccon1)NC12CC3CC(CC(C3)O1)C2
InChIKey: XKPVBTRISIICIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 3853 nM (pChEMBL 5.409999847412109)
Descriptors: MW 263.3, ALogP 2.1, HBA 4, HBD 2, PSA 76.39, QED 0.86
Compound (SMILES): Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCC7)c6)cc45)nc23)s1
InChIKey: LZFXVYVCALQDMM-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.6, ALogP 5.73, HBA 7, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIKey: SZNDVDHYJXHIKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of recombinant Electric eel AChE incubated for 15 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.51, ALogP 3.12, HBA 7, HBD 1, PSA 82.73, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4C)cc3C2)c1
InChIKey: ZWGJSFORKCINJR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 389.45, ALogP 4.49, HBA 4, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CCNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)c1
InChIKey: YKJXZODWOQJHCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.44, ALogP 3.32, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: MFLCKOCRDJGDBD-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 733.91, ALogP 7.2, HBA 8, HBD 4, PSA 138.04, QED 0.05
Compound (SMILES): C#CCN(C)C(=O)c1cc2cc(NC(C)=O)ccc2n1Cc1ccc(OC)cc1
InChIKey: KRPGWCHZBIGSMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2073.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.46, ALogP 3.36, HBA 4, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(C2CC(F)(F)C2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: JMQQKOOATRBQER-ICSRJNTNSA-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 -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.54, ALogP 3.43, HBA 7, HBD 2, PSA 113.25, QED 0.43
Compound (SMILES): CSc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: OFOVPNFNRKXRFW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.65, HBA 8, HBD 0, PSA 88.25, QED 0.5
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CC[C@H](O)C1
InChIKey: DTNBKVWVJJDYHM-CKFHNAJUSA-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 474.49, ALogP 2.77, HBA 6, HBD 4, PSA 106.17, QED 0.46