lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: GULPPWOEDBBDLT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 436.64, ALogP 5.42, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccccc2)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: GHRIZTMMUUWAOM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 532.65, ALogP 5.35, HBA 7, HBD 0, PSA 76.38, QED 0.28
Compound (SMILES): N#Cc1cccc(C(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5ccccc5)cn34)CC2)c1
InChIKey: MOXMWWSQYZXLEF-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 497.6, ALogP 5.5, HBA 5, HBD 0, PSA 64.64, QED 0.32
Compound (SMILES): CCOc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: DYUVWVIMLOBJJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.41, ALogP 2.77, HBA 7, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): Cn1c2nc3ccccc3c-2c(NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21
InChIKey: GKANVRNYWJDGIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 5 mins by Ellman's assay
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 555.77, ALogP 9.12, HBA 5, HBD 2, PSA 54.77, QED 0.16
Compound (SMILES): CCn1cc(CCCNC(=N)CCl)c2ccccc21
InChIKey: GHTSDFVXGDTGAV-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) preincubated for 15 mins followed by BAEE addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 277.8, ALogP 3.4, HBA 2, HBD 2, PSA 40.81, QED 0.36
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: ONCVYPCVWHYEJW-JTQLQIEISA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@@+](C)[O-])CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: DECPCPPVVJLPSN-DBDZUICISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.5, ALogP 2.61, HBA 6, HBD 1, PSA 89.99, QED 0.68
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccccc1F)C(=O)O)C(=O)O
InChIKey: XOOAZTDLNVRQLK-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.41, ALogP 0.68, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCCCCCCNC(C)=O)cccc23)cc1
InChIKey: LPGRJOFVSNBPMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 506.64, ALogP 5.38, HBA 6, HBD 1, PSA 78.79, QED 0.25
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)Nc1cc(C(F)(F)F)ns1
InChIKey: LVCYAIAYDMGPLK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 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 = 10 nM (pChEMBL 8)
Descriptors: MW 322.7, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2Cl)c1
InChIKey: QUEUBIKJDGXLFY-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 369.81, ALogP 4.08, HBA 5, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4csc(N5CCN(C)CC5)n4)c3)ccc12
InChIKey: VVQBKPFSMFIMAH-UHFFFAOYSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 502.6, ALogP 3.85, HBA 8, HBD 2, PSA 99.69, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CCC(C)C)OC(C(=O)O)=C[C@@H]1O
InChIKey: QHXGLFRKGATBIP-IQVWLFHZSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 388.42, ALogP -1.51, HBA 7, HBD 6, PSA 165.42, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)nc1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: WDFYMZRGTWFEER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.09, ALogP 4.45, HBA 5, HBD 1, PSA 80.95, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2OCC)cc1
InChIKey: MSMFYOOHXUARFX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in HEK293T cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 418.3, ALogP 4.37, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)O)c2)c2ccccc12
InChIKey: UZTZBJZMLFQTJQ-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 > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 371.41, ALogP 3.66, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12
InChIKey: HUFLEYUDQOMVLQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.44, ALogP 2.5, HBA 10, HBD 2, PSA 132.88, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1
InChIKey: OKNNTJHVOZXDSK-XLIONFOSSA-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 390.53, ALogP 3.79, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1
InChIKey: PEGZPMUPTRWLEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 964.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.55, ALogP 3.32, HBA 5, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): C[C@@H]1[C@H](NCc2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1
InChIKey: JDFNSLYOKGZACB-VUCTXSBTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.34, ALogP 3.49, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2cc(F)ccc12
InChIKey: FWVGFAUETZRWKT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 717.75, ALogP 7.09, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)[C@@H]3CCCC[C@H]3N(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: TZDGAGHBKVFFTG-KHJDEZEWSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 2446.32
Compound (SMILES): COc1cccc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c12
InChIKey: FOEMWEVHSFNASA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)c(OC)c(OC)c3)oc2c1
InChIKey: LLDTYMGZAXZDDU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: WPPWDFYGZHFOAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 273.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 335.39, ALogP 1.67, HBA 4, HBD 4, PSA 121.52, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1
InChIKey: ZCVJTADEQAWYPN-DBVUQKKJSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.44, ALogP 4.84, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): NC(=O)c1ccccc1CN1C(=O)CC(c2ccc(C(=O)NCc3ccccc3)cc2)Sc2ccccc21
InChIKey: WLMUPZAEGJBYMO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 521.64, ALogP 5.49, HBA 4, HBD 2, PSA 92.5, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/CCCSc1nc2ccccc2o1
InChIKey: UJGAHUXWIDAMFY-GIDUJCDVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.59, ALogP 7.14, HBA 4, HBD 1, PSA 55.13, QED 0.23
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cc(Br)cc(Br)c2)=N1
InChIKey: MEFAFWSVAKATGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.13, ALogP 3.56, HBA 5, HBD 3, PSA 74.8, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CCCN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: MZXGEWOAYNLBJL-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.49, ALogP 4.61, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CC(=O)n1nc(C)c(-c2cccc(C(F)(F)F)c2)c1N
InChIKey: DBYQQJBAKDIMJU-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 283.25, ALogP 3.12, HBA 4, HBD 1, PSA 60.91, QED 0.87
Compound (SMILES): CCCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LNJGVYSLKVTVIK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.73, ALogP 5.04, HBA 8, HBD 1, PSA 65.99, QED 0.34
Compound (SMILES): c1ccc(-c2ccccc2N2CCN(CCc3cc4ccccc4o3)CC2)cc1
InChIKey: UTXCJYGRQJACJM-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.51, ALogP 5.46, HBA 3, HBD 0, PSA 19.62, QED 0.46
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC
InChIKey: GRADYJXUPBTYGB-MRAUBSEZSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.42, ALogP -1.36, HBA 7, HBD 6, PSA 165.42, QED 0.27
Compound (SMILES): Fc1cccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1F
InChIKey: HABRUZUOJOMEMB-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 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: PGTBUAQDEGUHAG-FBHDLOMBSA-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 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 456.33, ALogP 5.16, HBA 4, HBD 2, PSA 72.36, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(Br)ccc3s2)cc1
InChIKey: NMHPDQNMAXHNFA-KPKJPENVSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF using histone H4 substrate by radioactive acetylation assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.41, ALogP 5.26, HBA 4, HBD 0, PSA 50.27, QED 0.51
Compound (SMILES): CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.Cl
InChIKey: NKVOHDPEEAFSNP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.56, ALogP 4, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): NC(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: QHTUKLBQQULPOW-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 194.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\c6ccccc6C(=O)O)C(=O)[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: STIFOLIMAIIUTG-QCTPKJNESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 690.92, ALogP 9.53, HBA 5, HBD 1, PSA 97.74, QED 0.19
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: WVLWGBZNXIVAKC-YOCNBXQISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) T790M/L858R/C797S mutant using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 617.2, ALogP 5.72, HBA 7, HBD 2, PSA 96.94, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(F)c2F)CC1
InChIKey: NQPMEVDLXOHCCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting method
Measurement: Ki = 2163.1 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.44, ALogP 3.16, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): Nc1oc2cnccc2c1Nc1cncc(Cl)c1
InChIKey: MPFNTYCJDKLWNE-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 260.68, ALogP 3.2, HBA 5, HBD 2, PSA 76.97, QED 0.74
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: LFTNYCKBUCFJFQ-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 434.43, ALogP 5.14, HBA 5, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): COc1nsnc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XMPFGRKHZPPEOQ-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 371.26, ALogP 3.84, HBA 5, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CC1CN(Cc2c(-c3ccccc3)nc3ccc(Cl)cn23)CC(C)O1
InChIKey: OJLRJNGOQDIRQI-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 355.87, ALogP 4.26, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)cc1
InChIKey: GYRDTCUJPWURGA-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 = 1794.2 nM (pChEMBL 5.75)
Descriptors: MW 421.59, ALogP 3.28, HBA 4, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)Nc2ccccc2)c1
InChIKey: JUOZTTXGXKVWCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.44, ALogP 3.72, HBA 7, HBD 2, PSA 114.27, QED 0.43
Compound (SMILES): CCOc1ccc(C(N)=O)cc1
InChIKey: AZEIRPAUJXANCS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 165.19, ALogP 1.18, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)nc1-2
InChIKey: HQYBJDBTJVHYKB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.58, ALogP 3.13, HBA 8, HBD 1, PSA 87.14, QED 0.43
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccccc1F
InChIKey: OJRSOBJOGSPDNT-PTNGSMBKSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 263.23, ALogP 0.67, HBA 5, HBD 2, PSA 87.45, QED 0.34
Compound (SMILES): O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: NYLYLOYOHYFBQC-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 508.41, ALogP 4.33, HBA 7, HBD 0, PSA 79.52, QED 0.4
Compound (SMILES): Cc1nnc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)n1-c1ccccc1
InChIKey: JBKVVHIFLKMYPA-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 426.5, ALogP 2.87, HBA 7, HBD 0, PSA 86.55, QED 0.64
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: BYDGBSYEIFZSOF-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 475.64, ALogP 5.02, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: FTQXVJCXTCVEKL-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 438.93, ALogP 2.34, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)c(Cl)c3)ncc2Cl)c1
InChIKey: MNUZXSBABPJWOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.53, ALogP 5.8, HBA 8, HBD 3, PSA 94.65, QED 0.19
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: QGBSQAZCWLYJDI-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 498.46, ALogP -0.09, HBA 6, HBD 7, PSA 211.23, QED 0.16
Compound (SMILES): Cc1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: YBYIINHMDQHRAL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 438.47, ALogP 5.22, HBA 6, HBD 2, PSA 75.62, QED 0.62
Compound (SMILES): CN1CCC(c2nc(C3CC3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIKey: IWXWRLXUSXXUQX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.67, ALogP 4.44, HBA 8, HBD 2, PSA 69.21, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCC3)cn2)c1
InChIKey: HRUSUMNASSGDCN-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 286.34, ALogP 1.74, HBA 5, HBD 1, PSA 71.25, QED 0.91
Compound (SMILES): COc1cc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: HTHMAPYWBARTFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.56, ALogP 4.23, HBA 6, HBD 1, PSA 81.01, QED 0.48
Compound (SMILES): CCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: RNSCGLDWKZEQIZ-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 = 720.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.41, ALogP 0.83, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccc(OCc3ccccc3)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: FSKKFHWSKOYZAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.64, ALogP 6.58, HBA 5, HBD 1, PSA 55.32, QED 0.29
Compound (SMILES): CCCNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: FJZLFDXDGHUWEY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.41, ALogP 3.59, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCCCO)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: WKMNXKHUOIMTCI-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.6, ALogP 5.5, HBA 5, HBD 3, PSA 104.46, QED 0.27
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: XQDQYUNJSATFKB-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.43, ALogP 5.11, HBA 5, HBD 1, PSA 83.89, QED 0.46
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: QZGNGXVVYKMASD-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 516.48, ALogP 5.64, HBA 8, HBD 2, PSA 112.3, QED 0.41
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S
InChIKey: GWFHAPNJNPCKID-POHAHGRESA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 2.52, HBA 6, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: CHOZUANHGJPGBJ-UHFFFAOYSA-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.55, ALogP 4.1, HBA 5, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CCNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: YZLJOUGQVATWNN-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.41, ALogP 2.47, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: XAWSBCLNNJQTCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 69.81, QED 0.58
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: FONGRVJAXDBMGV-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.26, ALogP 3.86, HBA 5, HBD 0, PSA 47.26, QED 0.62
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccc(F)c(Cl)c2)c(O)c1O
InChIKey: OBVOASPQYAHMEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.71, ALogP 3.65, HBA 4, HBD 4, PSA 89.37, QED 0.54
Compound (SMILES): CC(C)N(CC(C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: YTWFMPIONASOIZ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 5047 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.49, ALogP 3.49, HBA 4, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N4CCCS4(=O)=O)cn23)CC1
InChIKey: JYYGNRAVRKOYRY-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 518.04, ALogP 2.49, HBA 7, HBD 0, PSA 87.46, QED 0.5
Compound (SMILES): COc1ccc(/C(=N\O)n2cc(I)c(=O)[nH]c2=O)cc1
InChIKey: JRAMKTLSJNBXLL-XNTDXEJSSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.13, ALogP 0.83, HBA 6, HBD 2, PSA 96.68, QED 0.26
Compound (SMILES): CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(NCCO)nc21)c1ccccc1
InChIKey: ZAZXISVLNYMWGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.92, ALogP 4.14, HBA 8, HBD 4, PSA 108.12, QED 0.33
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: XZTZKZMMCGMGPL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 713.79, ALogP 7.34, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PGXKVCTXUZHTHO-NQHRYMMQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.7, ALogP 4.92, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1
InChIKey: XRBZXOVKGDHOCS-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 334.35, ALogP 4.66, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NCC(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
InChIKey: UTZOBIFNKGONBE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 660.5, ALogP 5.75, HBA 6, HBD 5, PSA 145.44, QED 0.12
Compound (SMILES): COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1
InChIKey: UVWAIBUOXKRXQY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.51, ALogP 4.56, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: XGRJPWINIPKAGC-CYBMUJFWSA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WIWSXXMRBOHJHR-WOARLTOYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 0.07845 nM (pChEMBL 10.109999656677246)
Descriptors: MW 3778.34
Compound (SMILES): O=c1cc(/C=C/c2cc(O)cc(O)c2)occ1O
InChIKey: HBUYINNDKULSLR-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 17950 nM (pChEMBL 4.75)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.75
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n(CCCC)c1=O
InChIKey: KVXWWDUUFUYFRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 621.18, ALogP 4.76, HBA 9, HBD 1, PSA 103.39, QED 0.22
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3Cl)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: FQSAHNHNKGGKPW-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 424.87, ALogP 4.52, HBA 6, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C(=N/O)c3ccccc3)c2)cc1
InChIKey: LLCQNTMWOMLTCW-QZQOTICOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 319.36, ALogP 4.29, HBA 4, HBD 2, PSA 62.05, QED 0.43
Compound (SMILES): COc1ccc(-n2c(C(=O)c3sc(N4CCOCC4)nc3-c3ccccc3)cnc2N)cc1
InChIKey: CRJQNYPROIFIHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.55, ALogP 3.65, HBA 9, HBD 1, PSA 95.5, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1
InChIKey: GIWBKMCTAYMEIP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.68, ALogP 5.42, HBA 6, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=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)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DTFVPQNGVWFJGD-USMCVJNGSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 3647.2
Compound (SMILES): C#Cc1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: BLHNAACUGMUUAG-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 249.27, ALogP 3.13, HBA 4, HBD 2, PSA 64.08, QED 0.68