lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCc1c[nH]c2ccc(F)cc12)CCC1CCCCCC1
InChIKey: VMIOIFUEAOFBFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.57, ALogP 6.7, HBA 1, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): Cn1cc(CN2CCC(/C=C/C(=O)NO)CC2)c2ccccc21
InChIKey: SPYVWCZEYVBQGX-VOTSOKGWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 313.4, ALogP 2.45, HBA 4, HBD 2, PSA 57.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccccc3)cn2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: OLNLDXSACNANEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 392.8, ALogP 4.82, HBA 5, HBD 1, PSA 89.54, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(C(=O)Cc2ccccc2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: JLXPISQWQHACOR-AKJNIPCCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 610.69, ALogP -0.39, HBA 9, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): CC(C)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FHDNSXVKEIRLBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: FTHCVNGUYVVBMS-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 504.62, ALogP 4.4, HBA 6, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: SNXZOVIKXAUXCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 598.12, ALogP 5.47, HBA 10, HBD 1, PSA 107.81, QED 0.33
Compound (SMILES): COc1ccc(-c2ccnc3[nH]c4ccccc4c23)cc1
InChIKey: PJJCQNCRSXRPLV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4.39, HBA 2, HBD 1, PSA 37.91, QED 0.59
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: LBBOIUKGAUMAIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=C1[C@H](Nc2cc(Cl)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: CFFFDBXSPYQKHU-SJLPKXTDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.37, ALogP 3.73, HBA 6, HBD 2, PSA 90.04, QED 0.62
Compound (SMILES): O=C(O)c1nc(Cc2cccs2)[nH]c(=O)c1O
InChIKey: NOJSXSUVRSQPKR-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 252.25, ALogP 0.83, HBA 5, HBD 3, PSA 103.28, QED 0.75
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2o1
InChIKey: IDWYUAHXLFZWBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 407.81, ALogP 5.62, HBA 5, HBD 1, PSA 98.27, QED 0.35
Compound (SMILES): COc1cc(-n2cc(-c3ccc4nc(N)nc(NCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4c3)nn2)cc(OC)c1OC
InChIKey: WUSWWESEOMUGJH-CRFLUJQRSA-N
Target: E3 ubiquitin-protein ligase RNF168 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYW5
Assay: Binding affinity to RNF168 (unknown origin) by MST assay
Measurement: Kd = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 718.89, ALogP 4.3, HBA 13, HBD 5, PSA 192.46, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1N1CCNCC1
InChIKey: NPMGNZUXURGVSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 419.93, ALogP 3.26, HBA 6, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)OCc1ccccc1
InChIKey: JSMJWEGBQCHSGF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.09
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(CCN(CC(N)=O)C4)C3)[nH]c3ccc(Cl)cc23)c1
InChIKey: GIDPCSRKNNUMHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.06, ALogP 3.34, HBA 5, HBD 3, PSA 125.36, QED 0.45
Compound (SMILES): c1ccc2c(-c3cnc4nsnc4c3)c[nH]c2c1
InChIKey: JAZZWZUMFMDJBS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in Escherichia coli BL21-DE3 rosetta cells at pH 6.5 potassium phosphate buffer using L-tryptophan as substrate measured after 15 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 252.3, ALogP 3.23, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2Cl)[C@H]1NC(C)=O
InChIKey: OLDPGLYNKPLMSH-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): COc1cc(CCNCc2ccccc2F)c(OC)cc1C#N
InChIKey: QAYYSFNKTHOOBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 314.36, ALogP 3.05, HBA 4, HBD 1, PSA 54.28, QED 0.8
Compound (SMILES): Cc1ccc(Cn2cnc3ccc(-c4nnc(N)s4)cc32)cc1C
InChIKey: NFWXLTYNJZODEK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 335.44, ALogP 3.8, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CCC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: KLRZBLZJXDMWHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 3.14, HBA 8, HBD 1, PSA 108.27, QED 0.51
Compound (SMILES): COc1cc(/C=N\NC(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: GVAHFKRLGMYLRC-YVLHZVERSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 1.96, HBA 6, HBD 3, PSA 117.09, QED 0.55
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-OLTRKWAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc2ccccc2n1
InChIKey: VBYNHIJGYCRJLN-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.4, ALogP 4.29, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(C)COC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: OJUMKZIPNGXHIF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 520.43, ALogP 6.65, HBA 4, HBD 1, PSA 71, QED 0.4
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCCN(C)C)nc12
InChIKey: KHYIDMKXRIOHGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.59, ALogP 3.93, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: XDQWTUXLYQBNLU-XKPGHWPRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.63, ALogP 4, HBA 8, HBD 3, PSA 105.4, QED 0.39
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccncc2c1C#N
InChIKey: ZKLLHZWAVCQOPB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H2A and 3H-SAM as substrates preincubated for 20 mins followed by substrate addition incubated for 60 mins in presence of MTA by radiometric HotSpot assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.47, ALogP 2.93, HBA 8, HBD 2, PSA 126.27, QED 0.47
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(-c4ccnn4C)ccc3[nH]2)c1C
InChIKey: KGXAVAZJHZFRHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 333.4, ALogP 3.78, HBA 4, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(C(C)C)cc3)CC2)s1
InChIKey: MCXFJOWEFWFHPY-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.56, ALogP 4.39, HBA 5, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: HNKXKBIQGMOJMX-SCBLGKRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 567.59, ALogP 6.22, HBA 7, HBD 1, PSA 77.99, QED 0.26
Compound (SMILES): COc1cccc2c1OCC(C)(C)C2=O
InChIKey: UQLDYVANFSYORZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.24, ALogP 2.3, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3Cl)C2)=C1Cl
InChIKey: MEQSISLDHFVWBL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.2, ALogP 2.53, HBA 6, HBD 1, PSA 84.42, QED 0.78
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2n1)Cc1ccccc1
InChIKey: BCZGBRPOQMWWRA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.44, ALogP 3.49, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3cc(OC)ncc3C)cc2F)c1=O
InChIKey: AZIDGFQLFUTSIF-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.44, ALogP 2.37, HBA 10, HBD 2, PSA 133.39, QED 0.44
Compound (SMILES): CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: QMSPEQOEFDFBDC-GWOFURMSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 217.31, ALogP 0.01, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1cc(F)c(Cn2c(C(C)(C)C)nc3ccccc32)c(F)c1
InChIKey: LQKIBYRAMKDYMO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 597.73, ALogP 7.49, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): COC(=O)c1ccc(-c2nc(Cc3c[nH]c4cnccc34)nnc2-c2ccccc2)cc1
InChIKey: IJHJDRSJJNJTQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.46, ALogP 4.46, HBA 6, HBD 1, PSA 93.65, QED 0.42
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccccc1)C2)c1ccccc1
InChIKey: NISPCYIDMOQVLW-UVUJQTEASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.46, ALogP 4.21, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=c1oc2cc(-c3cnc4ncccn34)ccc2n1Cc1ccc(F)cc1
InChIKey: WAEFMUFGPJRIEL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(=O)[nH]c(C)c3cccc(F)c23)c1C)C1CCOCC1
InChIKey: CRTHUCSCSGYHAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Histone Methyl Transferase Assay: The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those skilled in the art. For example, in vitro histone methyl transferase assays may be conducted with a relevant purified histone methyl transferase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of EZH2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 350 nM of histone peptide substrate (ATKAAR-K(Me2)-SAPATGGVKKPHRYRPG-GK(Biotin), 500 nM S-[methyl-3H]adenosyl-L-methionine (55-85 Ci/mmol), 50 mM Tris-HCl (pH 9.0), 50 mM NaCl, 1 mM dithiothreitol, Tween-20 at 0.01% and fatty-acid free bovine serum albumin at 0.01%, and recombinant EZH2-641F complex (EZH2 Y641F/EED/SUZ12/RbAp48/AEBP2) at 5 nM (≧98% purity, BPS Bioscience) or 15 nM (50% purity, in-house). Reaction mixtures were incubated at room temperature for 3 hours, and the reactions were terminated by 0.005% poly-L-lysine solution in 20 mM Tris-HCl (pH 7.5) and 150 mM NaCl. Reaction products were captured by binding to strepavidin-conjugated imaging beads. Incorporation of radioactive methyl group into the histone peptide substrate was determined in Leadseeker (GE Healthcare) by means of scintiallation proximity assay.
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 626.77, ALogP 5.72, HBA 6, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: KRYHJTOBGCFKNN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.59, ALogP 1.96, HBA 10, HBD 2, PSA 113.21, QED 0.53
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C1CC1)C1(CC1)NC2=O
InChIKey: FBNDYMTZTMTFOX-QMTHXVAHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 302.38, ALogP 1.34, HBA 5, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: VZJIWGNQDYMACZ-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.37, ALogP 4.08, HBA 5, HBD 1, PSA 83.21, QED 0.71
Compound (SMILES): Cc1c(CNCc2ccc(NC(=O)/C=C/c3cccnc3)cc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: BBCCTNLFSMLQDE-XNTDXEJSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 559.67, ALogP 6.58, HBA 6, HBD 2, PSA 101.3, QED 0.2
Compound (SMILES): CN1C(=O)C(c2cccc(F)c2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CTOWPNFHOQGQNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 442.48, ALogP 2.16, HBA 7, HBD 2, PSA 121.52, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1
InChIKey: TWIYOHZPAVWXFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.43, ALogP 4.5, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: BYVVULXRKMKDHV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.99, ALogP 4.79, HBA 6, HBD 2, PSA 73.39, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N2N=C(c3ccc(NC(=O)OC(C)(C)C)cc3)CC2c2ccco2)cc1
InChIKey: RMHFLAKRXCSHJQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 445.52, ALogP 5.93, HBA 5, HBD 1, PSA 84.14, QED 0.54
Compound (SMILES): CC(C)=CCc1cc(C[C@@]2(C(=O)O)OC(=O)C(OC(C)(C)[C@@H](O)Cc3cc(C[C@@]4(C(=O)O)OC(=O)C(O)=C4c4ccc(O)cc4)ccc3O)=C2c2ccc(O)cc2)ccc1O
InChIKey: WYQAMKORCXLVBT-ZHAMERGFSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 836.84, ALogP 5.64, HBA 13, HBD 8, PSA 257.81, QED 0.05
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: RRFODDKYXQQXIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.43, ALogP 3.51, HBA 6, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): OCc1cn(-c2ccc(Cl)cc2Cl)nn1
InChIKey: AJCAHVICDDRILC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): O=C1N(C23CC4CC(CC(C4)C2)C3)CCC12CCCN2CC1CCCC1
InChIKey: ZXHTWSAZICHZOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.55, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cn2)ccc1N(CCN1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: ALVBUBUDQWYSAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 511.99, ALogP 4.81, HBA 5, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): CCN(C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)S(=O)(=O)c1cccc2cccnc12
InChIKey: GYXSDLUXZZGBMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.66, ALogP 2.26, HBA 8, HBD 1, PSA 144.57, QED 0.55
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: KMUPWYVDHSGXHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 8751 nM (pChEMBL 5.059999942779541)
Descriptors: MW 441.52, ALogP 1.78, HBA 10, HBD 1, PSA 105.6, QED 0.65
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(Cl)cc5)no4)cn3)cc21
InChIKey: QOSSDUUSXHMXNP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 704.11, ALogP 7.03, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(F)(CN[C@H]4CC[C@H](C(=O)O)CC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: JAOGFYSXDYNYSX-XYWHTSSQSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 611.55, ALogP 6.77, HBA 5, HBD 2, PSA 85.77, QED 0.32
Compound (SMILES): CCc1c(-c2csc(C3CCCN3C(C)=O)n2)[nH]c(C)c1C(C)=O
InChIKey: KUBXPNGJKZPEPH-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 345.47, ALogP 3.9, HBA 4, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): C=CC1(C)CC(C=C(C)C)c2c(c3ccccc3n(C)c2=O)O1
InChIKey: XHWKRIWFNQJJJH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.41, ALogP 4.32, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2C[C@@H](Nc3ccc4nnc(Cl)n4n3)C2)n1
InChIKey: FYXZLQCYLSAVJI-OCAPTIKFSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.75, ALogP 2.64, HBA 8, HBD 2, PSA 92.92, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(C)=O
InChIKey: TURTYWRBJHWUDZ-WDMGAOPMSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1237.53
Compound (SMILES): CCc1cc(C(=O)O)nn1-c1ccc(CS(=O)(=O)NC)cc1
InChIKey: MOWQUTAAZXCGSF-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 323.37, ALogP 1.18, HBA 5, HBD 2, PSA 101.29, QED 0.83
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: PNWKLDPCWUUNTL-WNQRMCIFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): Cc1cc(-c2[nH]c3cc(C)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: JYTJDXWOLBKZIK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): CN1CCN(c2nc(-c3cnc(N)nc3)cn(Cc3ccc(C(=O)NO)cc3)c2=O)CC1
InChIKey: QVDHMZBFTOAIGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.48, ALogP 0.2, HBA 10, HBD 3, PSA 142.5, QED 0.38
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccccc12
InChIKey: IDBRSRMTGUWZFL-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.42, ALogP 3.99, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CC
InChIKey: JNHMBILIIONVKC-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 679.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 275.3, ALogP 3.09, HBA 5, HBD 0, PSA 61.56, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: WMGHRVBBWDMWDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.44, ALogP 5.58, HBA 6, HBD 2, PSA 96.85, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC(C)(C)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: LGPKDDVYDWPIQK-HGSYXIADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1227.67
Compound (SMILES): O=C(CNCc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: HFPTWFNDAAZWKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.53, ALogP 7.19, HBA 8, HBD 3, PSA 114.2, QED 0.14
Compound (SMILES): C[C@@H]1CNCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: LQVKHGLBMNYUBN-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 3.98, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: XQDIQOWTLZHTAS-NSHDSACASA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 298.27, ALogP 1.94, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc21
InChIKey: YQPUVDJEBYVXDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 541.66, ALogP 4.47, HBA 9, HBD 1, PSA 97.64, QED 0.37
Compound (SMILES): NC(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FQNXFBTXLFBRQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 338.88, ALogP 2.69, HBA 3, HBD 2, PSA 61.6, QED 0.72
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C)c2F)n1
InChIKey: IYEOWQDPJKUTTR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.37, ALogP 2.53, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): COC1=CC2Sc3ccc(Cl)cc3NC2C=C1
InChIKey: QDMLKCXXMHXJSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 265.76, ALogP 3.69, HBA 3, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cl.Oc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1
InChIKey: QXYJMCLXSJHKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.52
Compound (SMILES): CCn1c(CO)nn(-c2nc(SC(C)C)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: KLGFOQIJXOCBRW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.93, ALogP 3.63, HBA 8, HBD 2, PSA 102.04, QED 0.5
Compound (SMILES): CCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CLHUKGBXCMXMBB-BPAPBCFSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 599.9, ALogP 8.03, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4cccc(C(F)(F)F)c4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: XTNQQSWZGOKXTN-CDOHHPMZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 5.8, HBA 5, HBD 2, PSA 92.26, QED 0.36
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4cccc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: OINVJVRDEFGPHI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki > 6.7 nM (pChEMBL 8.173999786376953)
Descriptors: MW 524.54, ALogP 5.17, HBA 6, HBD 0, PSA 61.52, QED 0.33
Compound (SMILES): CC(C)(C)Cn1cc(Nc2ncc3cc(Cl)c(N4CCC(C5(C)COC5)CC4)cc3n2)cn1
InChIKey: GBQMFZQDSFTYJC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.1875 nM (pChEMBL 9.729999542236328)
Descriptors: MW 469.03, ALogP 5.52, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIKey: PAMPCWHQTAFLOF-QWFCFKBJSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.45, ALogP 3.9, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl
InChIKey: HSFMSVIZAIBADX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of human recombinant ERK5 incubated for 60 mins by TR-FRET method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.77, ALogP 2.53, HBA 6, HBD 3, PSA 97.86, QED 0.81
Compound (SMILES): CC(=N)N(C)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PKOXXIZJSVHLKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human FXa using chromogenic substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.92, ALogP 4.98, HBA 4, HBD 3, PSA 98.18, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: ZJJWJYGVPBLXEI-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 513.95, ALogP 6.4, HBA 3, HBD 2, PSA 75.43, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)cc1N1CCNCC1
InChIKey: QOUHPCKNNCZCKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 403.48, ALogP 2.74, HBA 6, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: ZSLYQNKUHCHSKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 1.9, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Cl)ccc1I
InChIKey: DUMUAWNKJBCBMU-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 518.16, ALogP 6.28, HBA 3, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)s2)c(F)c1
InChIKey: ZOEUPAGSWHQKAA-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.87, ALogP 3.84, HBA 6, HBD 2, PSA 76.14, QED 0.64