lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NS(=O)(=O)CC/C=C/C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: WZTQDMVOAQSKQI-UAAUIGCTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and biotinylated Bim BH3 peptide interaction using Biotin-DMRPEIWIAQELRRIGDEFNAYYARR as substrate incubated for 60 mins by TR-FRET analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.14, ALogP 4.61, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): OC[C@@]1(c2c(F)c(F)c(F)c(F)c2F)NC[C@@H](O)[C@@H]1O
InChIKey: XZLYKPOZRXVJSZ-GHSQNWPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.19, ALogP -0.11, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: RUZZTBSPLOGDOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 255.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.47, ALogP 3.53, HBA 6, HBD 2, PSA 120.61, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: FCUWIXWOCNMPBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)nc1
InChIKey: GFDOYTAWIKLKSA-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 511.67, ALogP 3.87, HBA 5, HBD 2, PSA 77.57, QED 0.48
Compound (SMILES): Cn1nc2c(NCc3ccccc3)nncc2c1-c1ccccc1
InChIKey: DZYBKMYRXKUZSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](C(=O)NC2CCN(C)CC2)O1
InChIKey: BDIGEVODPAZVFS-FZKQIMNGSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at R848 stimulated TRL7 in HEK-Blue hTLR7 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.46, ALogP 1.15, HBA 7, HBD 1, PSA 85.9, QED 0.83
Compound (SMILES): Nc1sc(-c2ccc(-c3cn(CCCCCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: LLIMHIKUYCHLCJ-VAXJMDPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 825.87, ALogP 6.21, HBA 15, HBD 5, PSA 199.35, QED 0.06
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1C(=O)NCCNc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIKey: CNPCRUAYPJDJGN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to HDAC8 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 607.65, ALogP 2.45, HBA 11, HBD 4, PSA 180.92, QED 0.1
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: ATZAIHIRNHQQLS-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 494.54, ALogP 5.07, HBA 5, HBD 1, PSA 71.89, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: RJVFQYHZKQOEQT-UQMYLEDRSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 535.34, ALogP -1.04, HBA 11, HBD 5, PSA 185.87, QED 0.18
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(CN[C@H]1CC[C@H](O)CC1)c1ccc(Cl)cc1F
InChIKey: DJMRJWCBIVNQQJ-FWULRAEBSA-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 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 688.64, ALogP 7.3, HBA 5, HBD 5, PSA 110.69, QED 0.16
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: VELTTYCDBDMDJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.37, ALogP 1.5, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): O=C1NC(=O)C(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)=C1Cl
InChIKey: DBPOJBBDCSJWSW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 387.75, ALogP 1.46, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): S=c1[nH]nc(-c2ccc3[nH]c(-c4ccc(Oc5ccccc5)cc4)nc3c2)o1
InChIKey: JNVAVIXHRVMILI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.44, ALogP 5.73, HBA 5, HBD 2, PSA 79.73, QED 0.39
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: LZBGRORDASXWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 556.76, ALogP 5.75, HBA 7, HBD 1, PSA 89.7, QED 0.21
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: JJYSGYGHBPXRIN-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 792.93, ALogP 7.38, HBA 9, HBD 4, PSA 181.71, QED 0.07
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(Nn4ccc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: GQADEQMFXLZAON-GUTXKFCHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 0.58, HBA 11, HBD 3, PSA 163.07, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O
InChIKey: WOTBULYREJMRQG-LTVPXMSISA-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 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1434.67
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(Cl)c1
InChIKey: FOUDFBGIMTWDEF-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 227.72, ALogP 1.9, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NCCCCCCCC(=O)NO)c2C)c(=O)[nH]1
InChIKey: RXTCHKIXFNWLQJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 703.88, ALogP 5.61, HBA 9, HBD 5, PSA 168.99, QED 0.08
Compound (SMILES): CCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)nc1COc1ccc(Cl)cc1
InChIKey: NQXRTDDTNFDAEB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2 expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.86, ALogP 5.13, HBA 7, HBD 0, PSA 91.56, QED 0.3
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)OC[C@@H]3C[C@@H](N(C)C)CN43)nc2n1-c1ccc(C(C)(C)O)cn1
InChIKey: LOYPYSQXHFNENF-RTWAWAEBSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of tracer 178 from WEE1 (unknown origin) incubated for 1 hr by Lantha Screen assay
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 542.64, ALogP 3.04, HBA 11, HBD 2, PSA 113.57, QED 0.34
Compound (SMILES): COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: NKTCQGNRVMEMDD-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 658.59, ALogP 4.8, HBA 10, HBD 2, PSA 133.25, QED 0.29
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)C4CCCC4)cc3)c2c1
InChIKey: YNMPTQWELNNZCW-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.37, ALogP 4.32, HBA 4, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-QCTSMGTKSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NCc4ccccc4)CC3)c3ncnc(N)c23)cc1
InChIKey: IZFGSSIGBONSOW-OYRHEFFESA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.55, ALogP 4.96, HBA 6, HBD 2, PSA 77.99, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCCCCCCCCCCNC(=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: MLRSUOSQIQLUQT-TXZUWKDTSA-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 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1174.49
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Oc3cnc4[nH]ccc4c3)cc2)cc1C(F)(F)F
InChIKey: XATMRGOCUJXZRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 355.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.4, ALogP 6.33, HBA 3, HBD 3, PSA 79.04, QED 0.36
Compound (SMILES): CCNC(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: SATZYNJPGNRULO-CYBMUJFWSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 327.39, ALogP 1.61, HBA 3, HBD 3, PSA 90.12, QED 0.8
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(C5CC5)n4n3)CC2)n1
InChIKey: KZJYBEFVCKYCMX-BETUJISGSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.43, ALogP 3.65, HBA 8, HBD 2, PSA 92.92, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-BQTQQGKUSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human nAChR alpha9alpha10 expressed in Xenopus laevis oocytes holding potential of -70 mV by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1570.83
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccnc(OC)c3Cl)cc2F)c1=O
InChIKey: UEKQHICFTDECHM-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.85, ALogP 2.72, HBA 10, HBD 2, PSA 133.39, QED 0.42
Compound (SMILES): NC(=O)c1ncoc1-c1ccccc1
InChIKey: LXONVEYCDHPQSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 31800 nM (pChEMBL 4.5)
Descriptors: MW 188.19, ALogP 1.44, HBA 3, HBD 1, PSA 69.12, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCNCC4)cccc32)cc1
InChIKey: KEKUZOBQCLSBKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 405.47, ALogP 3.53, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=C(N/N=C/Nc1c2c(nc3ccccc13)CCCC2)C12CC3CC(CC(C3)C1)C2
InChIKey: FQZUQHHIRFLQES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric based Ellman's method
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.54, ALogP 4.8, HBA 3, HBD 2, PSA 66.38, QED 0.44
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCOCCO3
InChIKey: JGBRDJCVMLCISF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 175.9 nM (pChEMBL 6.75)
Descriptors: MW 341.41, ALogP 3.1, HBA 6, HBD 1, PSA 55.85, QED 0.79
Compound (SMILES): Cc1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)CC2)no1
InChIKey: OOJMEDTXDAYSNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin)
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.4, ALogP 1.34, HBA 10, HBD 0, PSA 117.09, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC(CC)CC)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: YBVCRSMYSMJNQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.69, ALogP 6.75, HBA 5, HBD 2, PSA 83.14, QED 0.27
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C(F)(F)F)CNC2=O
InChIKey: WCVYPEQEJGHVSX-APPZFPTMSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 304.27, ALogP 0.95, HBA 5, HBD 1, PSA 59.39, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: TUYFAVZJFJPPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 486.02, ALogP 4.23, HBA 6, HBD 1, PSA 95.05, QED 0.31
Compound (SMILES): Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)ccc1-c1ccc(C#N)cc1
InChIKey: HSWXICLDSZPABZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CCc2ccccc2)C1
InChIKey: NHHTXAKBDZEBGE-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.53, ALogP 3.17, HBA 5, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCC1CCOCC1
InChIKey: BEUJEWJEKHOVJK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.35, ALogP 2.52, HBA 6, HBD 1, PSA 105.33, QED 0.89
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIKey: XEDSGSRYSSNECI-HZGVNTEJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 230.08, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCc4ccccc4)CC3)c2cc1OC
InChIKey: JSUWXKUJTDDLQP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 492.67, ALogP 4.13, HBA 8, HBD 2, PSA 74.78, QED 0.37
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)c1
InChIKey: WBRGDQWSHDHHER-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.93, ALogP 4.25, HBA 6, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): Cc1cc(/C=C/c2ccc(N(C)C)s2)n2c1C=C1C=CC=[N+]1[B-]2(F)F
InChIKey: FSJWPTVGTQYYNP-VOTSOKGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Amyloid beta (1 to 42) aggregates (unknown origin)
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.24
Compound (SMILES): Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ncc(CC(=O)NC5COC5)cn4)CC3)nc2c1Cl
InChIKey: KDSSWWNSJXWTGO-IRJFHVNHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human G-401 cells assessed as reduction in H3K27 methylation incubated for 48 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 495.03, ALogP 4.13, HBA 7, HBD 3, PSA 101.06, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: SOLSJQMDEXQCNH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 513.6, ALogP 2.27, HBA 8, HBD 4, PSA 164.37, QED 0.28
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C/c2ccc3c(c2)Sc2ccccc2N3C)SC1=S
InChIKey: CGHADPVTQUFXCC-WQRHYEAKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Amyloid-beta (unknown origin) (1 to 42 residues) assessed as dissociation constant incubated for 30 mins by fluorescence based analysis
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.59, ALogP 4.68, HBA 7, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: LKLDBZGCNTWFJM-YDZHTSKRSA-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 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.44, ALogP 2.79, HBA 4, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CCC1
InChIKey: BHJVIMROKPCEQY-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.5, ALogP 4.28, HBA 7, HBD 2, PSA 97.39, QED 0.65
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)no2)c(F)c1
InChIKey: ZBQIOUGPINNZBH-DJJJIMSYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.82, ALogP 3.98, HBA 5, HBD 2, PSA 76.39, QED 0.65
Compound (SMILES): Cc1c(C(C#N)c2ccccc2F)nc(SC(C)C)[nH]c1=O
InChIKey: FRPIRVXZBWCGNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 317.39, ALogP 3.37, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: FWKPVZBGIQUFFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 390.27, ALogP 4.22, HBA 3, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccc4ncsc4c3)ccc2NC1=O
InChIKey: DRUHHEOIABNVGE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.45, ALogP 3.07, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC(=O)SC(CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O
InChIKey: GKGBJZRGGAURSZ-WLYOZFRJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring inhibition constant
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1141.31
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)o1)NCCc1cccc(F)c1
InChIKey: QTCZOFQMGHMJRU-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 373.41, ALogP 3.03, HBA 6, HBD 2, PSA 88.25, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: SOHIMFJMNSWXQP-KHVQSSSXSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 890.14, ALogP 4.82, HBA 8, HBD 7, PSA 220.51, QED 0.07
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1C
InChIKey: FPKSAJTWJYHTQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 678.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 313.36, ALogP 3.97, HBA 4, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): CC1=C/C(=N/OC(=O)c2ccc(CNC(=O)CCc3cn(CCCCCCOCCOCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nn3)cc2C)C(C)=CC1=O
InChIKey: ORIFCQKRWMWFOX-HCTBILRNSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5-carboxyfluorescein-GPMQTSpTPKNG-OH peptide binding to PLK2 (355 to 685 residues) PBD (unknown origin) preincubated for 1 hrs with compound followed by peptide addition and measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 785, ALogP 6.14, HBA 11, HBD 2, PSA 163.1, QED 0.06
Compound (SMILES): N#Cc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: MRMDURIHTGUZQI-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 546.68, ALogP 4.31, HBA 6, HBD 1, PSA 113.12, QED 0.47
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)cc21
InChIKey: IPWYLXUUEWIMPI-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6cccnc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIKey: HXODPWIKNOEWIM-LMXVXWCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(O)c12)[C@@H]1CCCN1
InChIKey: PVFAYAZDVYXQFR-KHQCYXSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.28, ALogP 2.17, HBA 2, HBD 3, PSA 48.05, QED 0.72
Compound (SMILES): O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: VPLHZDTZCQEORG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)CS)cc1
InChIKey: VLDODKDSYUJVAK-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 181.26, ALogP 1.86, HBA 2, HBD 2, PSA 29.1, QED 0.67
Compound (SMILES): O=C1O[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: QPBCHTHNMVCMPG-MHZLTWQESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.04, ALogP 8.04, HBA 6, HBD 2, PSA 58.56, QED 0.25
Compound (SMILES): O=C([O-])CC(O)CN[C@@H](c1cccs1)c1nnnn1CCCC(=O)NCc1ccccc1.[Na+]
InChIKey: BEDBMMMMECNUNH-NEXUVNJBSA-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 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 458.54, ALogP 1.35, HBA 9, HBD 4, PSA 142.26, QED 0.3
Compound (SMILES): Cn1c(N)nc2cccc(Cl)c21
InChIKey: SXLPXHZFEJYXBB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to human recombinant flag His-tagged PRMT5 ( 1 to 637 residues) expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 181.63, ALogP 1.81, HBA 3, HBD 1, PSA 43.84, QED 0.67
Compound (SMILES): COCCNc1ccc(-c2cc(-c3cccc(F)c3)nc(C(=O)NN)n2)cn1
InChIKey: FOTPDPABQXUEFN-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 382.4, ALogP 2.01, HBA 7, HBD 3, PSA 115.05, QED 0.25
Compound (SMILES): CC(C)C(=O)Nc1nc(Cl)c(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)s1
InChIKey: IDEZTEVFGLFHFD-KDOFPFPSSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2A expressed in human U2OS cells assessed as nuclear mask transferring to EGFP channel using EGFP-labeled TNFalpha (aa1-76) NTF as substrate and measured after 24 hrs by Hoechst staining based translocation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.05, ALogP 3.18, HBA 7, HBD 3, PSA 123.74, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nc(N)nc(N)n2)CC1
InChIKey: IBPKFKZAYBVENB-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 372.48, ALogP 1.06, HBA 9, HBD 3, PSA 118.45, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NC5CCCCC5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIKey: CTPGDEWPMPMBPQ-NNQVWQPBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using peptide YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 5 to 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 599.63, ALogP 2.47, HBA 11, HBD 4, PSA 166.15, QED 0.3
Compound (SMILES): CC(=O)c1c[nH]c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1
InChIKey: JWCFTUVQGAKKDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.39, ALogP 0.94, HBA 4, HBD 3, PSA 122.12, QED 0.68
Compound (SMILES): CC(C)N(C[C@@H]1C[C@H](c2ccc3c(N)ncnn23)[C@@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: RKRUMZCAPLOLQM-GHABHRFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.76, ALogP 4.43, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2csc3ccccc23)cc1
InChIKey: KAQRASNRSBSXMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.48, ALogP 2.88, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cccnc2)N1
InChIKey: CPVOPCAYJJDFAA-ZFWWWQNUSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.75, ALogP 2.33, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): CCc1ccc2c3c(c(=O)n(CC)c2n1)[C@H](C=C(C)C)C[C@](C)(CCO)O3
InChIKey: FRBYOQZQHATINN-QRQCRPRQSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.49, ALogP 3.95, HBA 5, HBD 1, PSA 64.35, QED 0.81
Compound (SMILES): CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CNC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: ZYIDVGBHOFGXRR-AJYHCQFMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 541.57, ALogP -2.51, HBA 8, HBD 9, PSA 215.23, QED 0.14
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3ccc(NC(=O)C4CC4)cc3)c2n1
InChIKey: VKVAXJYSVRIXBS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 885.21, ALogP 9.94, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-YUTCNCBUSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: SGVKMHGESLELKH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using N-terminal GST-tagged MAP3K2 and 3H-SAM as substrate for 2 hrs by TopCount NXT plate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.45, ALogP 1.47, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RVXDPCCYLFLZKI-QMSTXTSYSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1354.56
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: JYOZWHIPVNJVRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 465.6, ALogP 2.78, HBA 6, HBD 0, PSA 78.87, QED 0.5
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CCN(Cc3cccc(Cl)c3Cl)CC2)c(O)c1N(CC)c1ccccc1
InChIKey: RCQJRGFZMQKIQZ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.52, ALogP 6.26, HBA 6, HBD 2, PSA 80.14, QED 0.32
Compound (SMILES): C=CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: KHPTWYOLSQNVOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.32, ALogP 2.03, HBA 5, HBD 2, PSA 103.57, QED 0.72
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CCC4(C3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: SOKYMLHPKZYWKI-KBPBESRZSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.44, ALogP 2.83, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: KQQSEJGPLMJGJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 472.3, ALogP 5.77, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2C(=O)C3=C(CCN(C(=O)/C=C/c4ccc(Cl)cc4F)C3)N3CCN=C23)cc1
InChIKey: WAQQFMFEWFDVTG-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 599.07, ALogP 4.53, HBA 6, HBD 2, PSA 111.34, QED 0.32
Compound (SMILES): FC1CCN(C2(CNCc3ccc(-c4ccccc4Cl)o3)COC2)C1
InChIKey: ALXQMHSPLHUJEI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.85, ALogP 3.5, HBA 4, HBD 1, PSA 37.64, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: JTAMQZUTLKGNCM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.39, ALogP 6.01, HBA 4, HBD 0, PSA 58.97, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cn1
InChIKey: WIMYXIDFXOAJPL-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): Brc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: GUVKLCVZDPFHEZ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.23, ALogP 5.26, HBA 4, HBD 2, PSA 62.83, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: QBRQTJMZEYORSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 632.74, ALogP 5.82, HBA 10, HBD 2, PSA 112, QED 0.19