lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3F)c(=O)c12
InChIKey: FZGJURLPBHRXHF-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.35, ALogP 2.72, HBA 7, HBD 1, PSA 95.34, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(NS(C)(=O)=O)cc4)cc23)c1F
InChIKey: YVPWMUHYRUVFNF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.58, ALogP 3.66, HBA 7, HBD 3, PSA 150.98, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC(C)Cc1ccccn1
InChIKey: GEKYYXDRTUEUHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.38, ALogP 5.73, HBA 3, HBD 1, PSA 54.88, QED 0.41
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(F)cc1
InChIKey: BTFLQIBOLMOCRG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 510.59, ALogP 6.8, HBA 4, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1ccccc1Cl
InChIKey: KNEOVAHITUYEHR-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 298.73, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: CZIVCKWVZBDRAE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 706.73, ALogP 1.81, HBA 13, HBD 3, PSA 204.45, QED 0.14
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C(c1cccc(F)c1)S(=O)(=O)O
InChIKey: HQCSHUQDPNFFCY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.39, ALogP 3, HBA 5, HBD 2, PSA 96.36, QED 0.69
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc3ccccc3c2)c(Cl)c1
InChIKey: ZUXSELAXQKMNOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.31, ALogP 6.3, HBA 3, HBD 0, PSA 27.05, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(C)=O)cc1
InChIKey: JZHHFKHASMVGLP-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 550.66, ALogP 4.14, HBA 6, HBD 3, PSA 113.93, QED 0.22
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ncccc1O)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: RHDGWSUWHOVZFS-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.62, ALogP 4.86, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: IVIFHQYABOIIEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 648.75, ALogP 1.55, HBA 12, HBD 2, PSA 162.01, QED 0.3
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: GRPDLVKYVOOZOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.52, ALogP 5.58, HBA 5, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): Cc1noc2c(Br)cc(-c3nc4ccc(N5CCOCC5)cc4n3CC3CCCCC3)cc12
InChIKey: DWOKCNGITTUDTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.45, ALogP 6.33, HBA 6, HBD 0, PSA 56.32, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc3nc(N)c(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BWDHIBNDWRLHPL-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cn3nnc(C)n3)CC2)on1
InChIKey: BJJYSFTWLXASEO-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.92, ALogP 2.34, HBA 8, HBD 0, PSA 93.18, QED 0.54
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ncccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C
InChIKey: XFBXARKGMIBLEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 571.07, ALogP 4.28, HBA 5, HBD 1, PSA 99.68, QED 0.49
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)c1cc2cc(Br)ccc2oc1=O)c1ccccc1
InChIKey: CJCXHHZSVWOQOR-YYADALCUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 525.38, ALogP 4.16, HBA 6, HBD 1, PSA 105.81, QED 0.23
Compound (SMILES): Cl.Cl.Fc1ccc(-c2cc(-c3cnc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: VUTWFLJLRXLDDV-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 581.64, ALogP 7.13, HBA 5, HBD 2, PSA 55.41, QED 0.21
Compound (SMILES): Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: SQPASYBSJJRYGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 587.65, ALogP 5.29, HBA 9, HBD 3, PSA 127.3, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OCCc3ccccc3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: WXCZAXNNYUKOOA-HCJIVJCNSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 778.95, ALogP 1.83, HBA 9, HBD 4, PSA 184.71, QED 0.3
Compound (SMILES): Cn1cc(CNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)cn1
InChIKey: QFNKMQZMYFPSSK-SDBHATRESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.81, ALogP -0.4, HBA 12, HBD 5, PSA 189.9, QED 0.2
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
InChIKey: XNBNJRWSRUFVTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.88, ALogP 5.1, HBA 5, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: COZVHBUGZWPRHB-SCMHGXSGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1651.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S@@](=N)(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ONAGARAYIWSFTP-AOCPWYAWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of wild type ESR1 (unknown origin) by transactivation assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 621.8, ALogP 8.98, HBA 4, HBD 3, PSA 81.38, QED 0.14
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: YUWCSTXRJBDDHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 373.37, ALogP 2.74, HBA 5, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): COCCCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: VOBLCFARTSFPRS-UWJYYQICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.48, ALogP 3.45, HBA 4, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(OC(F)F)c1
InChIKey: KGYRSLZIPVXBPJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 368.34, ALogP 3.44, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: GZFFSQNYXGCHKO-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 560.7, ALogP 3.01, HBA 5, HBD 4, PSA 125.63, QED 0.26
Compound (SMILES): CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c(=O)[nH]ccc12
InChIKey: VLZOXIJBVLCLFO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.42, ALogP 4.3, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): CCCCCn1cc(-c2c(C)cccc2C)nc1N.Cl
InChIKey: PRUYPFTWNQCCPV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.38, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: UFLPIEMRMGJHHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 487.65, ALogP 3.01, HBA 4, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCC(O)CC3)c(O)c(O)cc12
InChIKey: VQHBMJNZIXIERS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 305.33, ALogP 1.47, HBA 6, HBD 3, PSA 94.14, QED 0.57
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)c2csc1n2
InChIKey: ZCHNTIJYUMFUTH-YCPHGPKFSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAFIalpha in human plasma incubated for 15 mins by chromogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.61, ALogP 1.12, HBA 7, HBD 6, PSA 175.54, QED 0.3
Compound (SMILES): Cc1cccnc1CNC(=O)c1cnc(-c2ccco2)nc1N
InChIKey: KUZLOICQIHXRSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine 2A receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1cc(CNC(=O)c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)cc2)ccc1O
InChIKey: JAUVXAJRIZCOSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.09, ALogP 7.14, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): CC(C)Nc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: RNBXLCRABMMMPB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.41, ALogP 4.58, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): C=CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: KEPPSSRQYYRDLZ-QAIWHXNASA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 454.53, ALogP 4.74, HBA 3, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)cc3C2=O)ccc1O
InChIKey: YRVQSVWJOPUNMI-WEMUVCOSSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 561.85, ALogP 9.73, HBA 4, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): COc1c(C)n(-c2ccc(S(=O)(=O)N3CCN(C(C)C)CC3)cc2)ccc1=O
InChIKey: DJIWIRHXMAVHNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 385.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.52, ALogP 1.87, HBA 6, HBD 0, PSA 71.85, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)c(OC)c1
InChIKey: FDGLCDKMBGQPBD-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.44, ALogP 2.69, HBA 8, HBD 3, PSA 139.23, QED 0.39
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MNZZYCDJPVZENB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.69, ALogP 5.01, HBA 10, HBD 1, PSA 85.92, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: UFEGMWGSMAMFRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in Sf9 cells measured after 10 mins by luminescence based assay
Measurement: IC50 = 80400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 409.57, ALogP 4.75, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5F)ccc34)CC2)cc1
InChIKey: ORFHYPCDOXZXSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 4.84, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MDBAPBRRSTWBIZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.36, ALogP 0.06, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIKey: MMWOKTUHFMSHRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 610.72, ALogP 5.4, HBA 7, HBD 3, PSA 132.55, QED 0.21
Compound (SMILES): COc1cc(Nc2ccnc3cc(Br)ccc23)cc(OC)c1OC
InChIKey: JVUVMZJTEXYQNS-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 389.25, ALogP 4.77, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Clc1cnc2[nH]ccc2c1-c1cnn2ncccc12
InChIKey: CMRKMABDVBMJKO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.7, ALogP 2.93, HBA 4, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccccc1-c1nc2ncccc2[nH]1
InChIKey: HPWZRVZVLMTUQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.52, ALogP 5.69, HBA 4, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): NCCCCCNc1nccc(-c2cnn(-c3ccc(F)cc3)c2)n1
InChIKey: TWWWNDYSZZPBJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 15614 nM (pChEMBL 4.809999942779541)
Descriptors: MW 340.41, ALogP 3.01, HBA 6, HBD 2, PSA 81.65, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: OKMKDGBCEYZDJY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 555.68, ALogP 6.68, HBA 6, HBD 3, PSA 96.53, QED 0.19
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)N1CCOCC1)c1sccc1C
InChIKey: GYGJFSPUYSUFIT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 448.65, ALogP 3.79, HBA 6, HBD 1, PSA 53.01, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCN)cc2Cl)cccc1-c1ccccc1.Cl.Cl
InChIKey: OEVWDPMSPRJFOR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 651.25, ALogP 7.55, HBA 6, HBD 2, PSA 100.61, QED 0.14
Compound (SMILES): CNC1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: WIWASHXVJIOYQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 289.73, ALogP 0.73, HBA 7, HBD 1, PSA 71.24, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1
InChIKey: CPHYUZABRDJEDG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.34, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): CN(CC[C@H](c1ccccc1)c1cc(N)nc2[nH]nnc12)C12CCC(c3ccccc3)(CC1)CC2
InChIKey: MIFXHOUDDLZGRL-XPCYEKABSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.63, ALogP 5.43, HBA 5, HBD 2, PSA 83.72, QED 0.38
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2cccc(C(F)(F)F)c2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: SDDSGUVYBVXLET-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 501.44, ALogP 5.38, HBA 6, HBD 3, PSA 117.62, QED 0.32
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CCC(C(C)(C)C)C1
InChIKey: HOXKTYDQFDMUQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.59, ALogP 4.51, HBA 6, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): Cc1ccn(-c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)n1
InChIKey: DCBSDKMIUQJZBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.38, ALogP 3.74, HBA 6, HBD 2, PSA 84.31, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: QWDPJIKWGQZCPV-BMMFRJTCSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2891.5
Compound (SMILES): O=C(Nc1ccc(N2CC(CO)(CO)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: VTDUMLRNYRIGDR-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.63, ALogP 3.05, HBA 8, HBD 4, PSA 130.5, QED 0.28
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)Nc1c2ccccc2nc2ccccc12
InChIKey: UXZDJRJJDCBSLW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.44, ALogP 4.93, HBA 4, HBD 2, PSA 55.41, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2c(O)ccc3ccccc23)c1
InChIKey: AWQOYMQGDSVYMO-VHEBQXMUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 37510 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.37, ALogP 3.61, HBA 5, HBD 2, PSA 105.11, QED 0.72
Compound (SMILES): CC(C)(O)CN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: NETWYXYMXZLUOG-QSGNWFJVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 700.62, ALogP 5.04, HBA 5, HBD 1, PSA 94.99, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12)NO
InChIKey: CHVSPTQYXKYRRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.45, ALogP 4.01, HBA 4, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCCc1ccccc1
InChIKey: YVYISAUWEDGFCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.41, ALogP 3.48, HBA 5, HBD 1, PSA 55.09, QED 0.57
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3ccccc3)c(=O)n12
InChIKey: PIVREMBQLLCOLN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 396.45, ALogP 4.11, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: UAACZELCAWEQFO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.5, ALogP 2.55, HBA 9, HBD 2, PSA 133.15, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)CCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: GWAFJPWGEIHPIE-CZIWCDLHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.88, ALogP 4.52, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCc5cccc(Cl)c5)c(N5CCOCC5)c4c3)c2c1
InChIKey: JXTXCAOSUZVJRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 527.03, ALogP 5.24, HBA 6, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1cccs1
InChIKey: XUIAIACHIPOOHR-BJMVGYQFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 242.34, ALogP 4.12, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCn1cc(COC)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOVMLDLJSRSKDP-GZPNYNOCSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1181.44
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: QBOAXNGLNMQJGD-GIFMOVFGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.44, ALogP 3.29, HBA 5, HBD 2, PSA 65.96, QED 0.49
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CCO)C4)c3)n2)cn1
InChIKey: CGXWSPOCMLYPCZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.45, ALogP 0.91, HBA 10, HBD 1, PSA 113.09, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: BYHDBIFEIBAGRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 532.37, ALogP 6.28, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CCC(=O)NCC1CCCN(c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)C1
InChIKey: ANVVEBLJHPWZRH-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 425.56, ALogP 3.69, HBA 7, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIKey: DXGNRZUGRHMVGM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.83, ALogP 4.32, HBA 2, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: WYGSLCFDTOESHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.9, ALogP 3.28, HBA 5, HBD 3, PSA 81.76, QED 0.59
Compound (SMILES): CC(=O)O[C@@H]1C=C(OC(=O)c2cccc(F)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MCCKKVABVJYSRU-IETWLXPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 510.51, ALogP 4.7, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)c1
InChIKey: AUTFNZHPPVDHIE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.61, ALogP 5.96, HBA 5, HBD 2, PSA 59.59, QED 0.46
Compound (SMILES): COc1cccc(Sc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: VUPKCZVRVMAPBB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 289.79, ALogP 4.98, HBA 2, HBD 1, PSA 25.02, QED 0.74
Compound (SMILES): CNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: AMXXYIWDMRZGFZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.48, ALogP 2.28, HBA 8, HBD 3, PSA 117.04, QED 0.59
Compound (SMILES): COc1ccccc1CNCCCCCCn1ccc(=O)c(O)c1C.Cl.Cl
InChIKey: AQGQVLLUISICME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 344.45, ALogP 3.22, HBA 5, HBD 2, PSA 63.49, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3noc(-c4ccccc4)n3)CC1)c(=O)n2C
InChIKey: QIJXIAZXZYHZMV-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 586.7, ALogP 1.11, HBA 13, HBD 1, PSA 136.48, QED 0.3
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: XWEWAYBVKOOEGG-YBQPEQHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 636.76, ALogP 6.62, HBA 7, HBD 2, PSA 117.85, QED 0.11
Compound (SMILES): CN1C[C@@H]1CCCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: MXMBDEWJZTWBBA-DQUQXPIKSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.7, QED 0.23
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2N(C(=O)N2CCN(c3ccccc3C)CC2)C1
InChIKey: LWGCXWKUFIBQBX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.92, ALogP 3.72, HBA 3, HBD 0, PSA 47.1, QED 0.72