lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([O-])CC(O)CNC(c1ccccc1)c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: ZUPOLCSLDPCFJZ-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 478.55, ALogP 1.55, HBA 8, HBD 3, PSA 133.47, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: XFMBAVLSZKEABX-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.53, ALogP 2.87, HBA 12, HBD 1, PSA 144.81, QED 0.28
Compound (SMILES): COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LKGLPOBFCOFWMI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 555.06, ALogP 5.84, HBA 8, HBD 3, PSA 91.41, QED 0.31
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(Oc2ccccc2)cc1
InChIKey: NCOKGFBCWSFFLL-ZHACJKMWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 241.25, ALogP 3.73, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AZCFXTPLBWULJY-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.57 nM (pChEMBL 7.980000019073486)
Descriptors: MW 609.03, ALogP 5.39, HBA 10, HBD 2, PSA 141.15, QED 0.31
Compound (SMILES): NCCn1ncc2c(NCc3ccccc3[N+](=O)[O-])cc(C(F)(F)F)cc21
InChIKey: FMRBGLMTFBVHNE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.34, ALogP 3.53, HBA 6, HBD 2, PSA 99.01, QED 0.5
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1cc3c(cc1Br)OCO3)N2
InChIKey: VHSVKVWHYFBIFJ-LOPBJPMSSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Agonist activity at GPER (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.28, ALogP 5.21, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)cc1
InChIKey: TVFMIWUEXKUQEY-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.49, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIKey: IRXFPIASUFJVNS-SANMLTNESA-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 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 550.59, ALogP 5.39, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NCCCCCCN3CCc4ccccc4C3)cc1)n2CCC(C)C
InChIKey: YBILVISNRAVIPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 651.9, ALogP 7.86, HBA 6, HBD 1, PSA 79.7, QED 0.12
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)o2)c1)O[C@H]1CN2CCC1CC2
InChIKey: SOCNCZXBZXZKGJ-DQEYMECFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.53, ALogP 4.47, HBA 6, HBD 2, PSA 101.24, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)N1CCN(C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1
InChIKey: BYANCVXDXHRQLT-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 516.65, ALogP 2.68, HBA 6, HBD 1, PSA 109.64, QED 0.65
Compound (SMILES): CNc1ncnc2c1ncn2C1CC1
InChIKey: GSKXLJNKAAXSOE-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to GST-tagged YTHDC1 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 294000 nM (pChEMBL 3.5299999713897705)
Descriptors: MW 189.22, ALogP 1.2, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2CC1CCOC1
InChIKey: OWSFXANNESMNLG-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.45, ALogP 2.42, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccco3)cs2)cc1
InChIKey: JYQGLBPAEBYHRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 384.5, ALogP 4.92, HBA 5, HBD 0, PSA 55.57, QED 0.55
Compound (SMILES): Cc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1
InChIKey: FQSVOSDXIFDFTB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 325.34, ALogP 3.17, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COc1ccc(-c2cn3ccc(N(C)C)cc3n2)cc1
InChIKey: JEZWQOJTHNHFCJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 267.33, ALogP 3.08, HBA 4, HBD 0, PSA 29.77, QED 0.73
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccc(Cl)cc2)CC1
InChIKey: CQWFOMBCJAYDQB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.97, ALogP 5.38, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)no1
InChIKey: KMWDADSUZQXCTH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(CN3CCN(c4ccccc4F)CC3)c2)Cc2ccccc21
InChIKey: AJFKJKLXJPRZJE-QNGOZBTKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.51, ALogP 4.68, HBA 4, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC(C)C)nn23)c1
InChIKey: IBACXGSAIWIMHV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.44, ALogP 2.34, HBA 8, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)Nc5ccccc5C)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: OVEPBHCCAMNFBU-MDEXZEJYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 555.81, ALogP 8.14, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccn(-c4cncc(F)c4)n3)CC2)cc1
InChIKey: RYPRBAVEWVOKQH-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4cnn(C)c4)c3)ccc21
InChIKey: ZPPABIFXBIANFY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 17710 nM (pChEMBL 4.75)
Descriptors: MW 396.47, ALogP 2.8, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XDELFONZCZTHLD-FZQXZCJRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.57, ALogP -2.22, HBA 16, HBD 6, PSA 229.91, QED 0.17
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2c(F)cc(F)cc2F)n(C2CCCC2)n1)NC1CCC1
InChIKey: ZAUDARWRSAMONF-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.65, ALogP 5.12, HBA 5, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C
InChIKey: DAFRLXQGMZPMLA-UHFFFAOYSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of PDCD4 in human HeLa cells tranfected with pCI-neo-luciferase-PDCD4 3'-UTR plasmid assessed as increase in luciferase activity by luciferase reporter assay
Measurement: EC50 = 2251 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.28, ALogP 2.84, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): Cl.O=C1Nc2ccc(I)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: IDHNHRXOFNBMQL-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 3, PSA 95.06, QED 0.32
Compound (SMILES): Cc1[nH]c(-c2csc(N3CCNCC3)n2)c2c1C(=O)CC(C)(C)C2
InChIKey: LVKJSTOKCVFHFV-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 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 344.48, ALogP 3.01, HBA 5, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CNc1ccc(O)nc1)c1ccc(Cl)cc1F
InChIKey: YVYCHPSLYHLLJB-ZOOBUILVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 683.58, ALogP 7.62, HBA 6, HBD 5, PSA 123.58, QED 0.12
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-UBHSHLNASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(OC)c1
InChIKey: WKVNYGJWBHBRPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 600.39 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.52
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(CCC(=O)O)cc2)n1
InChIKey: FSXXYTODJPMGIW-GOSISDBHSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.57, ALogP 3.88, HBA 6, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): O=C(N1CCCC(c2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: DKSRXENEYIXSMN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.87, ALogP 4.78, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COc1cc(C(=O)[O-])ccc1CSc1ccncc1Nc1ccc(C#N)c2ccccc12.[Na+]
InChIKey: YNPQITVITDOSPA-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.51, ALogP 5.85, HBA 6, HBD 2, PSA 95.24, QED 0.35
Compound (SMILES): c1cnc(-n2ccc3ncccc32)nc1
InChIKey: WMKPULAJOBZLIC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 196.21, ALogP 1.82, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCC(N)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DPGZANBIVHEAKV-KTQFYHDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.87, ALogP 7.66, HBA 4, HBD 2, PSA 92.86, QED 0.33
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCC(c1ccccc1)n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N
InChIKey: ZGMKEAIOTTZUKO-BIAFCPFJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 497.96, ALogP 4.95, HBA 6, HBD 2, PSA 102.48, QED 0.53
Compound (SMILES): O=P([O-])(O/C1=C/c2ccccc2CCc2ccccc21)O/C1=C/c2ccccc2CCc2ccccc21.[Na+]
InChIKey: XWYICCLMCCIPCU-XGUYBVJSSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.54, ALogP 7.71, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4cccc(C)c4)c(C(=O)O)c3)cc2C(=O)O)c1
InChIKey: NWQKSCOFSVUGTM-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Binding affinity to recombinant human Dvl1 PDZ domain assessed as chemical shift change by 1H-15N HSQC NMR spectroscopy analysis
Measurement: Kd = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 582.61, ALogP 5.33, HBA 6, HBD 4, PSA 151.26, QED 0.18
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1O
InChIKey: RASOZFHCFUMEEF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 50.88 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.44, ALogP 1.98, HBA 7, HBD 3, PSA 146.13, QED 0.52
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C12CC(CC(=O)Nc3ccccc3N)(C1)C2
InChIKey: LJXIHVUJXWDALZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.57, ALogP 4.82, HBA 5, HBD 2, PSA 102.46, QED 0.43
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(Cc1ccco1)C2=O
InChIKey: MAOSDNFFDKNYFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.44, ALogP 4.55, HBA 6, HBD 0, PSA 81.6, QED 0.44
Compound (SMILES): NC(=O)c1cnc(-c2c(F)cccc2F)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: LANISOPLQDSXPI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.34, ALogP 2.89, HBA 5, HBD 3, PSA 118.2, QED 0.6
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2Cc1ccc(-c2ccc(F)cc2)nc1
InChIKey: SONDFPMZDUEEPA-RDGATRHJSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.53, ALogP 3.76, HBA 4, HBD 1, PSA 56.67, QED 0.81
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2cncc(F)c2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VKVNPZKERMNDOH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.64, ALogP 1.21, HBA 6, HBD 6, PSA 165.33, QED 0.12
Compound (SMILES): COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: SYBLMCUTGSQYDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 584.67, ALogP 4.32, HBA 10, HBD 1, PSA 84.45, QED 0.37
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(N=O)cc1
InChIKey: WPRKZXRSIVTSOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.53, ALogP 4.98, HBA 4, HBD 2, PSA 56.73, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1
InChIKey: MSIRVCGEZTUEOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 371.47, ALogP 1.81, HBA 7, HBD 2, PSA 84.89, QED 0.42
Compound (SMILES): Nc1nc(N)nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: ZHPOMVVVPOMELJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.34, ALogP 2.36, HBA 8, HBD 3, PSA 109.22, QED 0.6
Compound (SMILES): Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)s1
InChIKey: UUPJXVBCBPIVKZ-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 391.5, ALogP 3.13, HBA 6, HBD 3, PSA 109, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCC(C(=O)O)CC1)c(O)c2O
InChIKey: GAZMUVGYYAVFHP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.42, ALogP 1.36, HBA 7, HBD 3, PSA 149.28, QED 0.53
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: NWFDFAGWBLMYBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.66, ALogP 5.51, HBA 9, HBD 2, PSA 114.63, QED 0.12
Compound (SMILES): Cc1cc(N2CCC(c3ccccc3)C2)n2ncc(-c3ccccn3)c2n1
InChIKey: SCEFCHMRVURBBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 4.09, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: BKYUUBOSZSVARW-CHXHCODASA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 679.77, ALogP 1.93, HBA 8, HBD 4, PSA 163.01, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(F)(CC1CCN(Cc3cccc(F)c3)CC1)C2.Cl
InChIKey: KLVMGMIPBUAWCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.54, ALogP 4.14, HBA 5, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): C=Cc1ccnc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: IZVRVYIDSPIFBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.36, ALogP 2.23, HBA 7, HBD 1, PSA 95.4, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1C(F)(F)F.[Na+]
InChIKey: XEQYOLZTLGVXCN-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 460.46, ALogP 4.26, HBA 6, HBD 1, PSA 80.48, QED 0.57
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC(c4ccccc4)C3)nc(N3CCOCC3)n2)cn1
InChIKey: QTQLXWBKHCYYSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.5, ALogP 3.55, HBA 8, HBD 1, PSA 89.63, QED 0.6
Compound (SMILES): CC#CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1
InChIKey: IMFPCHNLPOFPHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.69, ALogP 5.8, HBA 4, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1/C=C/[C@@]1(C)C[C@@H](C=C(C)C)c2c(c3ccccc3n(C)c2=O)O1
InChIKey: IOVBMEHJQSKXAU-CSLHTZHMSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.59, ALogP 5.97, HBA 7, HBD 0, PSA 79.9, QED 0.24
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2C[C@@H](O)CN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: FAQDVYGMYVIYHD-QAPCUYQASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: HZGGNVPPVXVPMC-UDKICSLYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 613.75, ALogP 2.15, HBA 11, HBD 4, PSA 190.48, QED 0.32
Compound (SMILES): COc1ccc(-c2c(=O)n(-c3ccc4ncsc4c3)nc3ccc(OCC(F)F)nc23)cc1
InChIKey: XXZBGYURRYVMFH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A expressed in baculovirus infected Sf9 cells expression system assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.47, ALogP 4.71, HBA 8, HBD 0, PSA 79.13, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RVOIMCKZDXTQOS-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1017.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc6ccccc6c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XEIGWVZJLXNMIJ-LEKWGUGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.71, ALogP 6.35, HBA 5, HBD 0, PSA 48, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIKey: DRVUXVYGFQYSNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 411.96, ALogP 4.59, HBA 6, HBD 1, PSA 71.95, QED 0.6
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc3[nH]cnc23)c2nc3ccccc3nc12
InChIKey: ZAEBUSDWMYFUII-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.35, ALogP 2.13, HBA 6, HBD 3, PSA 128.5, QED 0.45
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1cccc(O)c1
InChIKey: GUCGLIZULYNATO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.26, ALogP 2.28, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): O=C(/C=C/C=C/c1ccco1)/C=C/C=C/c1ccco1
InChIKey: JHGFEQGWJVCBOX-BWZMWZRISA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi TIM
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.3, ALogP 4.28, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): CCONC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)N(CC2CC2)c2nc(C(=O)NS(=O)(=O)C3CC3)c(C3CC3)s2)cc1
InChIKey: ZHKNZBBCHQBNCF-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 643.23, ALogP 6.22, HBA 8, HBD 2, PSA 117.7, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BFRLXNXMJLTBAD-MDIPFLTBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 512.57, ALogP 1.14, HBA 11, HBD 4, PSA 152.88, QED 0.33
Compound (SMILES): O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1COc2ccccc2O1
InChIKey: PDHRBELJKIEBNE-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 415.88, ALogP 1.94, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: SKAPXJZUJDBFMJ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FJTHPSNEJUPLEQ-HUNCKMCLSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1373.71
Compound (SMILES): CCCCn1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: RIXQYBLJJICSQJ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 606.21, ALogP 9.35, HBA 5, HBD 1, PSA 69.87, QED 0.14
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)cc1
InChIKey: YZPLZOZNVWZFST-KGLIPLIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by 19F NMR assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.42, ALogP 2.26, HBA 5, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CN1c2ccccc2C=C(OP(=O)([O-])OC2=Cc3ccccc3N(C)c3ccccc32)c2ccccc21.[Na+]
InChIKey: ZRKCDXKYDSFZAR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.51, ALogP 7.68, HBA 5, HBD 1, PSA 62.24, QED 0.29
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)nc4n3CCN4Cc3ccccc3C)C2)cc1
InChIKey: IDEISXQVAKMSMI-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.53, ALogP 3.44, HBA 5, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nnn(C)n4)n3)cc2)CC1
InChIKey: JUOASNKWBQVQHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.99, ALogP 3.48, HBA 10, HBD 2, PSA 116.99, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)cc1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: GJSXFHLPQQQFLU-OVVQPSECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.58, ALogP 3.65, HBA 5, HBD 2, PSA 68.17, QED 0.52
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NC4CCOCC4)s3)cccc2s1
InChIKey: VXJOAFWNSFAWGV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 177.5 nM (pChEMBL 6.75)
Descriptors: MW 386.5, ALogP 3.64, HBA 5, HBD 2, PSA 81.42, QED 0.72
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCNCCCC4(c5ccccc5)OC(C)(C)c5ccccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: RPQOVOZBHWXNBF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal cortex incubated for 180 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 978.29, ALogP 8.3, HBA 10, HBD 3, PSA 173.12, QED 0.02
Compound (SMILES): O=C(C[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C(=O)NC1CCCCC1)NC1CCC1
InChIKey: OUMXCUURNIEOQV-XMMPIXPASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 573.66, ALogP 5.29, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: HGAOJDKDTHZJNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.28, ALogP 3.17, HBA 5, HBD 1, PSA 64.15, QED 0.89
Compound (SMILES): Cc1c(Cl)cccc1N(C)c1ccccc1C(=O)NCc1ccc(O)c(F)c1
InChIKey: PEJXTVHVXYXQSF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.87, ALogP 5.19, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CNC(=O)N(CCO)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: TZOOJTPCLONHIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.41, ALogP 1.11, HBA 8, HBD 3, PSA 129.73, QED 0.63
Compound (SMILES): C[C@H]1O[C@]2(C)CC(=O)O[C@]2(C)c2c1c(O)c1c3c(c4n(c23)[C@@H]([C@@H](C)O)CC4)C=CC1=O
InChIKey: UABXYBZOZRLKEK-XNGWIOIMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.47, ALogP 3.44, HBA 7, HBD 2, PSA 97.99, QED 0.68
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@](C)(CF)C(=N)N1
InChIKey: GNWNOQLLBKOHTC-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.46, ALogP 1.68, HBA 7, HBD 3, PSA 148.69, QED 0.64
Compound (SMILES): COc1cc(CCNCc2ccccc2OC)c(OC)cc1C#N
InChIKey: QBJWOIWLBRLGKZ-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 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 326.4, ALogP 2.92, HBA 5, HBD 1, PSA 63.51, QED 0.76
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2csc3c2CCCC3)cc1
InChIKey: XAGLSFYLATULEK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 585.19, ALogP 5.87, HBA 5, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2sccc2n1
InChIKey: JBCDUVFEFPNMQB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 112.64 nM (pChEMBL 6.949999809265137)
Descriptors: MW 488.57, ALogP 5.2, HBA 9, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCSCC3)cc2)ncc1Cl
InChIKey: ONOBJJIMRWDUPN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 518.11, ALogP 5.35, HBA 8, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O
InChIKey: LFDYHAWYVIBCDT-OYKKKHCWSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of C-terminal His6-tagged human recombinant GOT1 expressed in Escherichia coli BL21 (DE3) cells using aspartic acid and alpha-ketoglutaric acid as substrates incubated in presence of MDH1 and NADH
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.52, ALogP 5.98, HBA 5, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1
InChIKey: JCKVLPHXLBKZSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 187.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52