lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccc(F)cc1
InChIKey: VAYPPIDGBVFPGV-ONEGZZNKSA-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 inhibition of biotin-dUTP incorporation
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 612.73, ALogP 5.95, HBA 8, HBD 2, PSA 134.23, QED 0.22
Compound (SMILES): COc1cccc(C(CO)NC(=O)c2cccc(-c3ccc4[nH]ncc4c3)c2)c1
InChIKey: BPKLWGGNPZJROD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: In Vitro Evaluation of the Inhibitory Activity Against ROCK Protein Kinase: Assay buffer solution: 20 mM 4-hydroxyethylpiperazine ethanesulfonic acid (pH 7.5), 10 mM magnesium chloride, 1 mM ethylene glycol-bis-(2-aminoethyl)tetraacetic acid, 0.02% polyethylene glycol monododecyl ether, 0.02 mg/mL bovine serum albumin, 0.1 mM sodium vanadate, 2 mM dithiothreitol, 1% DMSO.Experimental Operation:The freshly prepared buffer solution was added to ROCK protein kinase substrate (Long S6 Kinase substrate peptide), at a concentration of 20 μM, then 1 nM ROCK protein kinase was added thereto and stirred evenly. Echo550 was used to add a series of DMSO dilutions containing the test compound (starting from 10 μM, serially diluted by 3 times), the solution was pre-incubated at room temperature for 20 minutes, then 33P-ATP (radiation intensity 10 μCi/μL) was added to initiate the reaction, and the reaction was performed at room temperature for two hours. Then the solution was filtered by P81 ion exchange paper (Whatman #3698-915) and washed with 0.75% phosphoric acid. The radiation intensity was determined by Filter-Binding method.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.44, ALogP 3.7, HBA 4, HBD 3, PSA 87.24, QED 0.47
Compound (SMILES): COc1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1OC
InChIKey: YHOOWEDYUPIFEQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.37, ALogP 3.46, HBA 6, HBD 1, PSA 72.83, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIKey: DDHYORMPCLPUOI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.31, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)c3)cc2)CC1
InChIKey: ZDVSNSLEVYUIBR-RPLLCQBOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 248.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.57, ALogP 4.61, HBA 4, HBD 2, PSA 47.61, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1
InChIKey: RIRCHQVKCPCGTP-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.34, ALogP 4.61, HBA 5, HBD 0, PSA 73.33, QED 0.35
Compound (SMILES): C[C@](O)(Cn1nnc2cc(C(F)(F)F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RGOXCRHBFAYFBZ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.33, ALogP 3.73, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)NCC#N)c1
InChIKey: SKTPIFOCPZNQHH-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.37, ALogP 2.12, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): C=C(C)C(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: QXJYUKWRZHJXLL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 495.67, ALogP 3.81, HBA 7, HBD 2, PSA 78.96, QED 0.36
Compound (SMILES): COCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c(Oc5cc(OCc6cccc(C#N)c6)c(CNCCOC)cc5Cl)ncnc34)c2C)cc1OCc1cccc(C#N)c1
InChIKey: JHPHUDXDDNAINK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 100.55 nM (pChEMBL 7)
Descriptors: MW 923.9, ALogP 10.66, HBA 12, HBD 2, PSA 152.8, QED 0.06
Compound (SMILES): CN(C)C(=O)Oc1cccc2cc[nH]c12
InChIKey: XJSDMQWHGGYPGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 204.23, ALogP 2.23, HBA 2, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): N#Cc1ncc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: HIFHSDGULUYSMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 397.41, ALogP 3.59, HBA 5, HBD 1, PSA 105.55, QED 0.55
Compound (SMILES): COc1ccc(CN(C)C(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(Cc2ccccc2)C3)cc1OC
InChIKey: ZCCFAUMZNLPDEU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 551.71, ALogP 5.94, HBA 7, HBD 1, PSA 80.34, QED 0.35
Compound (SMILES): C[C@H](OC(=O)NC[C@@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: NYJHYCNQSAJXIQ-MAUKXSAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): COc1c(COc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: FGZAIEKCMDHOBE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 494.59, ALogP 5.47, HBA 6, HBD 2, PSA 83.74, QED 0.25
Compound (SMILES): CCN(CC)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: DSKDAAYTNXQGJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 60.95 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.58, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.57
Compound (SMILES): C[C@H]1CC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-HJXAULQQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)NO)cc2F)c(F)c1
InChIKey: YLGJWKGSZVBOQT-PFGYVFLGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.27, ALogP 4.19, HBA 5, HBD 2, PSA 83.28, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: PINXPBOFNZXPQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.85, ALogP 2.95, HBA 6, HBD 4, PSA 134.41, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccc(C(F)(F)F)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: BAFLJQNFEGUISN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.53, ALogP 4.85, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cccc(-c4ccnc(N)c4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: VIMVENWRSOFZKW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 473.58, ALogP 3.9, HBA 7, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): Cn1c([N+](=O)[O-])cnc1COc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)c2c1
InChIKey: RELPVTKVSFNAJH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 589.58, ALogP 2.57, HBA 9, HBD 1, PSA 156.56, QED 0.24
Compound (SMILES): O=C1CC(c2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)NC(C2CCCCC2)C1
InChIKey: NOYOXBZAQFQQAA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 498.59, ALogP 3.21, HBA 8, HBD 2, PSA 109.87, QED 0.44
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1Nc1ccnc2cc(Cl)ccc12
InChIKey: SBRFKGNOALKLFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.29, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2C)cn1
InChIKey: DNIXZFZJJPEICF-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.33, ALogP 3.24, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): CN1CC(Oc2cnc(C#N)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)C1
InChIKey: OYDTWNVVTPPDDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 388.43, ALogP 2.31, HBA 7, HBD 1, PSA 95.55, QED 0.72
Compound (SMILES): Cc1ncccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: MZCBHFVEGGXOPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cc(C)cc(C)c1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: DUQPGLVTIVRTDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQCIEIGKPXQRLM-NVNXTCNLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 2.91, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): CC(C)c1cn(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: CGYWBDRYSUCFQD-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
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 274.32, ALogP 1.83, HBA 4, HBD 1, PSA 64.09, QED 0.9
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3CC2CCCCC2)c(=O)[nH]1
InChIKey: RUXOBFSFBIPJTK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 537.66, ALogP 5.3, HBA 5, HBD 3, PSA 104.68, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6cnccc6c5)ccc4C)cn3)c2)CC1
InChIKey: XPZAKDGUSCKMIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 611.71, ALogP 6.47, HBA 7, HBD 3, PSA 129.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc(C)c(-c3cnc(N)nc3)c2)ccc1N
InChIKey: RWIXZJVEBHKRFK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P10820
Assay: Binding affinity to lipid-coated L1 chip immobilised recombinant mouse perforin expressed in baculovirus-infected Sf21 cells by SPR analysis
Measurement: Kd ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 354.44, ALogP 2.76, HBA 6, HBD 2, PSA 111.96, QED 0.7
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@@H](O)C2)s1
InChIKey: BCOLAZXYDFDJDV-VXGBXAGGSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 493.95, ALogP 4.04, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): CNC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1c(C)noc1-c1snnc1C)c1ccc(C(F)(F)F)cc1
InChIKey: HMFLIEILARDTTE-NHCUHLMSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal His6-tagged human MerTk
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.62, ALogP 4.16, HBA 8, HBD 3, PSA 139.11, QED 0.25
Compound (SMILES): COc1cc(N)ccc1C(=O)NC1CCC(=O)NC1=O
InChIKey: SLGDHJMSLPDYEO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.28, ALogP -0.19, HBA 5, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: UTAPHNUQQSHJDU-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 530.67, ALogP 3.04, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZFWXDDRJCAXAKK-UTWNGQRISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.61, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: VHZQPWVWPKWNNK-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.36, ALogP 6.32, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(OC)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: NYUHIUQONFMOCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 647.64, ALogP 7.5, HBA 10, HBD 1, PSA 110.14, QED 0.12
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3C(F)(F)F)ccc21
InChIKey: DBWMMURYFDHQFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 319.29, ALogP 3.36, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2F)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: PDBQTGNXAASSRC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.52, ALogP 2.28, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccccc3)CC2)cc1O
InChIKey: QNMUXXSDDLNBPY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.4, ALogP 1.62, HBA 5, HBD 3, PSA 119.83, QED 0.72
Compound (SMILES): CC(C)CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: WTKBXXGVXWHMHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: PEODHIZLYVLGDB-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 495.77, ALogP 6.04, HBA 4, HBD 2, PSA 88.26, QED 0.35
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(-c2nnnn2C)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KAHIPVOFKWZPRL-QFIPXVFZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 576.5, ALogP 5.14, HBA 6, HBD 1, PSA 93.01, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)ccc3n2C1c1ccco1
InChIKey: QZNYGLIKEYHFRK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 341.34, ALogP 3.62, HBA 6, HBD 1, PSA 69.29, QED 0.74
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CN5CCOCC5)ccn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: ZHHVHDFEGIQVKY-RECBIUCMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 836.33, ALogP 6.54, HBA 11, HBD 1, PSA 126.07, QED 0.11
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCc3ccccc3)no2)cc1OC
InChIKey: NERQZRIWIUCXLX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.38, ALogP 2.73, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HJIASDAFCRTZFX-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.32, ALogP 5.63, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): Cn1c(C2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ncccc21
InChIKey: VYPVFVJETAHTJT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells in presence of BETP by cAMP assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.95, ALogP 5.04, HBA 7, HBD 0, PSA 68.96, QED 0.39
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(O)n3Cc3ccc(Cl)cc3)cc12
InChIKey: HMCHMMXFZPJORT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.79, ALogP 3.54, HBA 5, HBD 2, PSA 79.62, QED 0.6
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: GRCWKRCQBMPDDA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 880.02, ALogP 6, HBA 12, HBD 3, PSA 197.82, QED 0.08
Compound (SMILES): Cc1csc2c(N[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: FXZVFTBKNGXHNW-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.46, ALogP 3.64, HBA 7, HBD 1, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)NC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIKey: OQLAWIGUBZLDNP-LIUBKFFNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Positive allosteric modulator activity at human dopamine D2 receptor expressed in CHO cells assessed as reduction in forskolin-stimulated cAMP level preincubated for 10 mins followed by forskolin addition measured after 5 mins in presence of dopamine by HTRF assay (Rvb = 87.08 +/- 24.87 nM)
Measurement: EC50 = 26.39 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.58, ALogP 1.47, HBA 4, HBD 4, PSA 99.33, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)s1
InChIKey: UHCHAGWNWMSBHJ-GZMMTYOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.39, ALogP 2.93, HBA 5, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: FILBHLMAZQOSRM-LZZUIANGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 600.73, ALogP 5.23, HBA 8, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)ccn1)c1ccc(F)cc1
InChIKey: XRYOBTGXWIKTOM-HNNXBMFYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ (unknown origin)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 367.35, ALogP 3.87, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(C(=O)N5CCCCC5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GURKAECCXBONGN-JLFWUPFSSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 546.59, ALogP 1.3, HBA 11, HBD 4, PSA 173.65, QED 0.29
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cnnn1[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YFAUARCACAJECW-DEGSFCBCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.65, ALogP 2.75, HBA 11, HBD 4, PSA 140.35, QED 0.21
Compound (SMILES): COc1ccc(O)c(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ONKCUILMOYKXKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccccc1O
InChIKey: FOWIRGFTCOSOFA-AATRIKPKSA-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 inhibition of biotin-dUTP incorporation
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 610.74, ALogP 5.52, HBA 9, HBD 3, PSA 154.46, QED 0.21
Compound (SMILES): Cc1cccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)c1
InChIKey: BCZDRXVUYKIHLP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC4(CC4)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: FKDDQPPIYSPJMS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 442.52, ALogP 2.55, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CC(C)(NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)c1ccccc1
InChIKey: HLXHZBOISUHJMR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 466.55, ALogP 3.3, HBA 7, HBD 2, PSA 92.8, QED 0.38
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cccnc1)c1cc2ccccc2o1
InChIKey: ZDHLOXHPJCSPNC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 335.79, ALogP 4.77, HBA 3, HBD 1, PSA 46.26, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: IUMJRRSYRBKVST-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): Cc1cc(-n2c(CC(C)C)nc3cc(O)c(O)c(O)c3c2=O)ccc1F
InChIKey: FZPIZTYHLRGZPR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.37, ALogP 3.15, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: FQCUFTGCWIMALT-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.5, ALogP 0.36, HBA 11, HBD 4, PSA 162.57, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cnc3ccccc3c2)c(F)c1
InChIKey: ZNNOHXPKJQSBPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 295.31, ALogP 4.23, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): [O-][n+]1cccc(CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: CLAUIBHFVMUHAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.25, ALogP 3.98, HBA 2, HBD 0, PSA 36.17, QED 0.47
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(OC(F)(F)F)c3)c(=O)c12)c1ccc(Cl)c(O)c1Cl
InChIKey: YHRTZCRYPAKZOS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 524.28, ALogP 5.61, HBA 6, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc(C(C)(C)C)c1
InChIKey: BAOCPLHAMAJPBQ-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 579.63, ALogP 5.49, HBA 8, HBD 3, PSA 154.61, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C2)cc1
InChIKey: KWRBOINXMJEMAS-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 302.78, ALogP 1.02, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NCc3c(C)cc(C)[nH]c3=O)c2cc1OC
InChIKey: KBLFJYYDDWJDKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using SAM as substrate incubated for 1 hr by microplate luminescence based HMT assay
Measurement: IC50 = 53.32 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.56, ALogP 2.71, HBA 8, HBD 2, PSA 95.61, QED 0.59
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccccc2)c2c(CC)noc2n1
InChIKey: NCLRXPORAQFJNQ-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 3.01, HBA 7, HBD 1, PSA 90.14, QED 0.66
Compound (SMILES): C=C(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: SMGDSZYHDVXNFO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.57, ALogP 6.27, HBA 4, HBD 1, PSA 53.64, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1F
InChIKey: BHRPZBNALHNBKF-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A-375 cells using C6 ceramide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo based luminometric analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.46, ALogP 2.43, HBA 5, HBD 0, PSA 50.6, QED 0.82
Compound (SMILES): COC1(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC2(CNC2)C1
InChIKey: SKHHYCJNVLKEID-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.55, ALogP 7.12, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
InChIKey: VATWNGLKRPPFRJ-YDHLFZDLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 423.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 398.51, ALogP 1, HBA 5, HBD 4, PSA 130.39, QED 0.4
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)NC3CCCCC3)CC2)n1
InChIKey: WISPIQCSGINVQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 661.8, ALogP 3.58, HBA 12, HBD 1, PSA 113.77, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccn1
InChIKey: ZCDHPPZHAPYIDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 488.51, ALogP 2.72, HBA 10, HBD 4, PSA 157.79, QED 0.25
Compound (SMILES): Cl.Cl.NC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-ZKIUCNHRSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2746 nM (pChEMBL 5.559999942779541)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C[C@@H](Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C)C1CC1
InChIKey: KCXIOTWYGJVEJQ-WBMJQRKESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccccc1
InChIKey: XAPVNWSCVAUVTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.35, ALogP 3.51, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)cc(NC(=O)C(C)C)c21
InChIKey: YUJNIPOAQRNVHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.77, ALogP 5.33, HBA 10, HBD 2, PSA 127.04, QED 0.2
Compound (SMILES): CC(O)CNC(=O)C1CCCN(Cc2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: GYHJEJKNMCMAHF-YZHMATSHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 514.69, ALogP 4.41, HBA 4, HBD 4, PSA 93.7, QED 0.43
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCC3=O)ncc1C(F)(F)F
InChIKey: XAOVCPIDMCQHJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 69.13 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.36, ALogP 3.13, HBA 6, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): CN(CCC#N)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VTEBDSKLANITSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 582.52, ALogP 4.7, HBA 4, HBD 1, PSA 127.51, QED 0.33
Compound (SMILES): Cc1nc2cc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)ccc2[nH]1
InChIKey: UNZHPRKRZLIXLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.54, ALogP 4.8, HBA 7, HBD 5, PSA 150.71, QED 0.21
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2c1CCCC2)[C@@H]1CCCNC1
InChIKey: RKCUFBFOVLETTI-OAQYLSRUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.55, ALogP 3.49, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)ccc1C
InChIKey: KYYOVUKZKSMTJK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.59, ALogP 4.26, HBA 7, HBD 3, PSA 102.07, QED 0.35
Compound (SMILES): COc1cccc(-c2cc3cc(CN4CC[C@H]4C(N)=O)ccc3o2)c1
InChIKey: UTFRBNGKRCVTKG-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 68.7, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c/c(=N\O)c4ccc(C)cc4o3)CC2)cc1OC
InChIKey: LBLOIHTXBBMMCS-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.53, ALogP 2.2, HBA 8, HBD 1, PSA 121.88, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccccn4)cc(c23)C1=O
InChIKey: NWPMBVMPFNFXLF-DYMXRVJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 590.54, ALogP 3.23, HBA 11, HBD 2, PSA 162.09, QED 0.33
Compound (SMILES): CC(=O)N1CCC(N2C[C@@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1
InChIKey: WLGRGOGJTIXJGZ-UPVQGACJSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human NSD2 expressed in Escherichia coli BL21 assessed as reduction in H3K36 methylation activity incubated for 4 hrs by scintillation assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.65, ALogP 2.78, HBA 6, HBD 0, PSA 58.02, QED 0.66