lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC(CO)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: IAUMMZFUTCDVDQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: UNBYGYCNSFZBGG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.55, ALogP 1.98, HBA 8, HBD 1, PSA 65.99, QED 0.66
Compound (SMILES): C[C@H]1[C@@H](CC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@]3(C)O[C@]24[C@H]1CC[C@@H](C)[C@@H]4C[C@H]3O
InChIKey: DWKWPGCQRLCOJO-HKAWUKKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 944.08, ALogP 5.55, HBA 15, HBD 4, PSA 237.02, QED 0.1
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)N(C)C)cn23)CC1
InChIKey: MOXLBXOGSCJDLD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 476, ALogP 2.57, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)cc1
InChIKey: QJJRZILWWXMMQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.63, ALogP 5.51, HBA 4, HBD 1, PSA 27.74, QED 0.51
Compound (SMILES): COc1ccc(Nc2c(-c3ccco3)oc3ccccc3c2=O)cc1
InChIKey: LNEPHSDSMCDPMW-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) (59 to 368 residues) expressed in Escherichia coli M15 in presence of [gamma-32P]ATP by ATPase assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 333.34, ALogP 4.81, HBA 5, HBD 1, PSA 64.61, QED 0.58
Compound (SMILES): CCCC[C@@H](NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1)C(=O)O
InChIKey: QWOQOUFGMJUHOX-BSDSXHPESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/2005(H5N1) neuraminidase using MUNANA as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 30740 nM (pChEMBL 4.510000228881836)
Descriptors: MW 397.52, ALogP 1.48, HBA 5, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: SRMMNLDVKTUNCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 464.69, ALogP 6.06, HBA 4, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIKey: MVUYWQFICDCDEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 327.77, ALogP 3.81, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Nc1nonc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OBMCLWGCMDRRJM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.18, ALogP 2.94, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(C)C(N)=O)cc1
InChIKey: NUXYOIJEKZVSHK-RAGMMEQRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.6, ALogP 0.59, HBA 8, HBD 7, PSA 182.57, QED 0.25
Compound (SMILES): CC1(C#Cc2cncc(-c3ccc4c(c3)[C@@]3(COC(N)=N3)c3cc(C5=CCOCC5)ncc3O4)c2)COC1
InChIKey: XHUYEPYYGCRCQO-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 506.56, ALogP 4.03, HBA 8, HBD 1, PSA 101.08, QED 0.52
Compound (SMILES): COCCCN/C(=C1/N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1
InChIKey: XTOWWICFIMTWMC-ISLYRVAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 356.43, ALogP 1.98, HBA 5, HBD 2, PSA 78.95, QED 0.53
Compound (SMILES): Cc1oncc1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: KQZLLMLALSGKQC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.05, ALogP 4.54, HBA 8, HBD 1, PSA 73.56, QED 0.37
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: ZCBCSGACSCSXNO-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [18F]PSMA-1007 from human PSMA expressed in human LNCaP cells by competitive binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.41, ALogP 0.68, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)Nc1ccnc(C(F)F)c1
InChIKey: AKXQBDGTSLJNBK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.68, ALogP 3.71, HBA 3, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: YCKJUKSHJPBTIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.36, ALogP 2.5, HBA 7, HBD 2, PSA 97.35, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)cc1
InChIKey: BNZQQXCHSCHFQT-QBBQCFRVSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.43, ALogP -1.67, HBA 8, HBD 7, PSA 194.52, QED 0.24
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCc3ccccc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FCPSWXRBBWVDFN-BSQHVMCTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 990.28, ALogP 7.75, HBA 13, HBD 3, PSA 195.43, QED 0.13
Compound (SMILES): CC(C)COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C#N)c(N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)n1
InChIKey: UXBPLRFFIZKKDS-SMABIVBASA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in FGFR4 autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 544.7, ALogP 3.74, HBA 9, HBD 3, PSA 132.43, QED 0.38
Compound (SMILES): CN1CCN(CC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: JNBZXXZEAWMQAS-JJRVBVJISA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 294.44, ALogP 1.99, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1)N1CCOCC1
InChIKey: QRAONWZWBNZLOO-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.45, ALogP -0.42, HBA 7, HBD 0, PSA 88.62, QED 0.68
Compound (SMILES): COc1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)OCCO3)c2c1CCO2
InChIKey: QUHJWCHBJBZVQP-IDYLKPADSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.47, ALogP 1.48, HBA 8, HBD 3, PSA 106.84, QED 0.61
Compound (SMILES): Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: RVTSXVZXEGFIPW-UHFFFAOYSA-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 electrophysiology assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.92, ALogP 3.11, HBA 7, HBD 1, PSA 103.18, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: ITIFQTMMWRBZPH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.41, ALogP 3.03, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC12CC2
InChIKey: BKGKPMLTBUNMAR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 428.47, ALogP 2.16, HBA 7, HBD 1, PSA 125.33, QED 0.49
Compound (SMILES): Cc1ncc(Cc2csc(CCS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C)c(N)n1
InChIKey: BYMGWNSTAGBBPW-YRHQEJDOSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.58, ALogP 0.4, HBA 10, HBD 5, PSA 141.95, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1
InChIKey: GXPHGRGREUNSQX-MJGOQNOKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 2.31, HBA 5, HBD 0, PSA 63.47, QED 0.8
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: XBXJAQPCGSEDBY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 367.81, ALogP 5.92, HBA 4, HBD 2, PSA 64.08, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@H]3NCC2
InChIKey: KFMXRGXNQZECTP-DLBZAZTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.35, ALogP 2.6, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4cccs4)cn3c2CN2CCOCC2)cc1
InChIKey: UGKLQEKBTSINDK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.94, ALogP 5.22, HBA 5, HBD 0, PSA 29.77, QED 0.46
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BNAHBHSRYWLZAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 354.77, ALogP 5.01, HBA 5, HBD 2, PSA 76.97, QED 0.54
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3cccc([N+](=O)[O-])c3)nn12
InChIKey: CCKVZPQKIZJNPJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.26, ALogP 2.75, HBA 7, HBD 0, PSA 90.4, QED 0.53
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C(C)=O)cc3O2)cc1
InChIKey: WPEASGALCBRRFS-ICSRJNTNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.42, ALogP 3.69, HBA 5, HBD 1, PSA 82.06, QED 0.57
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
InChIKey: DUJRXBDGOZZMBR-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.41, ALogP 3.61, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: FOGMKXWTVANMCN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 673.7, ALogP 7.07, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1cccs1)CC2
InChIKey: BNCRBKYYRZWHMV-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.53, ALogP 2.67, HBA 7, HBD 3, PSA 104.37, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(OCc3ccccc3)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: XDTINEBOGNBBLX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 513.59, ALogP 7.48, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: YSPDYLRBLAGXAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.41, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: MVEGFNONLQZHRC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.91, ALogP 6.05, HBA 5, HBD 0, PSA 39, QED 0.34
Compound (SMILES): COc1cc(C(=O)OCCN2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIKey: YNRUEJYMYHIULC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.52, ALogP 3.39, HBA 7, HBD 1, PSA 89.99, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H]2OC(=O)N(C(C)C)C2=N)no1
InChIKey: RSRTWJBTRIQSKI-WCCBULMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 556.6, ALogP 2.07, HBA 8, HBD 4, PSA 166.72, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCOCC1
InChIKey: SUOHXUFXGLHWDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 346.44, ALogP 1.53, HBA 7, HBD 1, PSA 85.17, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIKey: XTCKZLAAZQGJTI-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.37, ALogP 2.16, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIKey: PCGKLTQYJLIINJ-QYZOEREBSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.42, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(NCC1CC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: RBJVGJZOLCNRBD-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 493.57, ALogP 3.37, HBA 6, HBD 2, PSA 105.98, QED 0.33
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C(=O)N1CCCC1)C2
InChIKey: ARQIZUIFNYWJJU-HFBCXCLPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 520.62, ALogP 2.42, HBA 7, HBD 4, PSA 113.7, QED 0.49
Compound (SMILES): O=C(NCc1ccc(SC(F)(F)F)cc1)c1ccc(SC(F)(F)F)cc1
InChIKey: SOWGHXGISRQAEJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: P23471
Assay: Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.39, ALogP 5.84, HBA 3, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)Sc2ccccc21
InChIKey: PTURPNFBVZMAJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 606.17, ALogP 6.41, HBA 5, HBD 2, PSA 95.58, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2c(=O)n1-c1cccc(Br)c1
InChIKey: AHRIIIZUGOVNIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 19.46 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.29, ALogP 3.92, HBA 6, HBD 2, PSA 88.38, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc(NNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12
InChIKey: RXVGYNYYZNXLSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.38, ALogP 2.41, HBA 10, HBD 2, PSA 132.88, QED 0.5
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(SCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: POSUMUOPXKYTPR-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.13, ALogP 5.34, HBA 8, HBD 2, PSA 68.3, QED 0.34
Compound (SMILES): Oc1ccc(C2CCCC(O)CC2)cc1
InChIKey: WESQYXJYCPRDGX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.28, ALogP 2.8, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(C(C)C)cc2)c2ccccc21
InChIKey: MTYUFSJLTHENBI-DARPEHSRSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 375.47, ALogP 4.26, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): CN1c2ccc(Oc3cccc(Br)c3)cc2C(c2ccccc2C(=O)O)=CS1(=O)=O
InChIKey: VLFSHGQWDYZZJE-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.34, ALogP 5.11, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): CCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: QVDZEHVSVYRIBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.49, ALogP 2.01, HBA 6, HBD 2, PSA 70.9, QED 0.8
Compound (SMILES): Cc1nn(C(=O)C2CC2)c(N)c1-c1ccc(Cl)cc1
InChIKey: QOXSLBADHZXGAA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.74, ALogP 3.14, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(C(F)(F)F)cc1
InChIKey: ACRUVXKHTGBCGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.25, ALogP 4.17, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCCSC
InChIKey: WVQXXRQONPEVAM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 564.8, ALogP 4.99, HBA 9, HBD 1, PSA 65.99, QED 0.31
Compound (SMILES): c1ccc(-c2ccccc2N2CCN(CCc3coc4ccccc34)CC2)cc1
InChIKey: KIZNDFBPTBWYFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.51, ALogP 5.46, HBA 3, HBD 0, PSA 19.62, QED 0.46
Compound (SMILES): CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O
InChIKey: BCMHZTGNKUMNOR-HFTJKPBSSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.39, ALogP -1.75, HBA 7, HBD 6, PSA 165.42, QED 0.28
Compound (SMILES): Cc1cc(/C=C2\SC(=N)NC2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: FNNVCBHKGRWGBD-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 16060 nM (pChEMBL 4.789999961853027)
Descriptors: MW 331.83, ALogP 3.89, HBA 4, HBD 2, PSA 57.88, QED 0.82
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)O)[C@H](C)O)[C@H](C)O
InChIKey: HLMCIOPRABZQAU-GDQZDTALSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Tetrahymena thermophila (strain SB210)
UniProt: Q245K9
Assay: Inhibition of Tetrahymena Gcn5 (48 to 210 residues) using histone (3 to 20 residues) peptide substrate in presence of [14C]acetyl CoA by phosphor image analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 3033.15
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: MHLCUIFDJUSGHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 uM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 uM sodium L-ascorbate, 5 uM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen Streptavidin-coated Donor beads, and AlphaScreen Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 ug/ml beads.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.44, ALogP 3.72, HBA 6, HBD 1, PSA 96.07, QED 0.58
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3)cn2)c1
InChIKey: CFLXWMJCWGKVFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 370.34, ALogP 3.8, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): CC(CC(=O)O)CC(=O)c1c(CCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: VTXPHRWNPUDAGN-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.96, ALogP 6.08, HBA 3, HBD 1, PSA 59.3, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N(CCN(C)C)CC2CCCN(C3Cc4ccccc4C3)C2)cc1
InChIKey: XROAAWHGAZDETI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.61, ALogP 3.58, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1
InChIKey: IWYXZAIHGCVLSG-AWEZNQCLSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 815.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 283.41, ALogP 2.99, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC1CCCC1
InChIKey: DEJCRFGJELJEKJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.46, ALogP 2.38, HBA 6, HBD 2, PSA 87.97, QED 0.86
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccc(Cl)cc3)cn2)c1
InChIKey: GZXPKAXVXDWSMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 418.81, ALogP 4.65, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): CCc1cc(C)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: RPOONZXSYGAYQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(Cl)c1
InChIKey: VKGKDWMRTKHCHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 274.78, ALogP 4.88, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): CN1CC(=O)N2[C@H](c3sccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: XLOMBPZCCYWZSX-PBHICJAKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.33, ALogP 3.31, HBA 3, HBD 1, PSA 56.41, QED 0.64
Compound (SMILES): COC(=N)c1nc2ccc3ncn(C4CC4)c(=O)c3c2s1
InChIKey: YJGOBAYVKWEVDD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli in presence of [gamma-33P]ATP after 30 mins by scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 300.34, ALogP 2.31, HBA 7, HBD 1, PSA 80.86, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: NQFJKHQRGFJQAO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.96, ALogP 3.5, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(Cc2ccccc2)CC12CC2
InChIKey: ULCHDBVNIRJZFJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.44, ALogP 3.06, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)c(OC)cc12
InChIKey: OLQMXFHTQJSGKP-BGYRXZFFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 539.64, ALogP 4.83, HBA 7, HBD 3, PSA 104.82, QED 0.31
Compound (SMILES): Cc1cc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)no1
InChIKey: LHBMQURTVTWZJE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 4.81, HBA 7, HBD 2, PSA 88.76, QED 0.66
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: IEHAVXGGHBVQBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 388.32, ALogP 5.37, HBA 5, HBD 2, PSA 76.97, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)nc(N)c2nc(CN4CCCC4=O)[nH]c23)cc1
InChIKey: KQDIQTFVCXUUJQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.44, ALogP 3.79, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): CC(C)N1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BHDRTAOVGWJRAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 991.9 nM (pChEMBL 6)
Descriptors: MW 386.43, ALogP 1.22, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2F)c1
InChIKey: WTVJIZOUDVEZFE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.35, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): CNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: NHAYNJQFWGVURE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 284.36, ALogP 2.81, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(C(C)C)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: MMAGYIKLOZJFAK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 487.58, ALogP 6.31, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): Oc1cc(O)c2sc3nc(-c4cccs4)cc(-c4cccs4)c3c2n1
InChIKey: ZZAIXNUGEDHPDY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 382.49, ALogP 5.71, HBA 7, HBD 2, PSA 66.24, QED 0.41
Compound (SMILES): CCOc1ccc(/C=C2\NC(=O)NC2=O)c(Cl)c1OC
InChIKey: QXHHATFMSSZZNZ-VURMDHGXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 296.71, ALogP 1.93, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: XVUATXAVUFXNQC-XCXMUSTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.61, ALogP 1.78, HBA 7, HBD 2, PSA 84.32, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(N4CCNCC4)c3)ncc1CC2
InChIKey: UAOZAWTWBQWWTL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.48, ALogP 1.23, HBA 8, HBD 3, PSA 113.99, QED 0.6
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: KMBMDHORRSKUGE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.65, ALogP 3.67, HBA 8, HBD 0, PSA 74.27, QED 0.38
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: WVTNVTKVKSFGMT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.46, ALogP 2.16, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIKey: GXOMIQSAZYNCSF-OVVQPSECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 919.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 493.59, ALogP 3.24, HBA 7, HBD 2, PSA 117.33, QED 0.39
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc(C(=O)NCCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)cc2)nn1)NO
InChIKey: OEZGHUBBUPGXJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 209.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 673.5, ALogP 3.78, HBA 12, HBD 6, PSA 204.71, QED 0.03
Compound (SMILES): CCOc1ccc(-n2c(NNC(=S)Nc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: VQKIIGRHDRSPCE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 2.005 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.42, ALogP 4.86, HBA 6, HBD 3, PSA 80.21, QED 0.25
Compound (SMILES): FC(F)(F)c1nnc2n1CCN(Cc1c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn13)C2
InChIKey: MHCMYYBGYHRUAN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.94, ALogP 5.95, HBA 6, HBD 0, PSA 51.25, QED 0.3
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43