lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CC(O)(C(F)(F)F)C4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KCRDOPCLDXUULY-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 741.54, ALogP 5.45, HBA 7, HBD 2, PSA 119.91, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
InChIKey: GYVMEIFMNCTCMZ-LGDXJAAOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnc(C)c4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ILHBADYWJUVAIT-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.64, ALogP 1.28, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): N=C(N)NCc1ccc(CNC(=O)[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JAPJVUVUXIWXIK-MDYNBEAQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 682.61, ALogP 7.14, HBA 5, HBD 5, PSA 138.56, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccccc3C(=O)O)cc2)cc1
InChIKey: QGZJPRBUCCTLKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(N)ccc1CC3N(C)CC2
InChIKey: BBXOOHQXEJHYOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.42, ALogP 3.04, HBA 4, HBD 1, PSA 47.72, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)CC1
InChIKey: GYTFXBPUKVQFDI-YIPKYWMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 473.55, ALogP 3.44, HBA 6, HBD 0, PSA 90.19, QED 0.66
Compound (SMILES): COc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: ZYIJXATXWSCOLH-GBYFWFCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 601.75, ALogP 6.21, HBA 7, HBD 1, PSA 76.94, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc(Cc2cc3ccccc3oc2=O)cc1
InChIKey: ZRSLQVFUDQVRPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.36, ALogP 4.94, HBA 6, HBD 0, PSA 74.97, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(C)(C)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: XKAZLMDCJXONIL-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccn4)cc3)sc2c1
InChIKey: CYBBWKSWIOYLKW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.44, ALogP 4.18, HBA 6, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): O=c1oc2ccccc2nc1-c1ccccc1
InChIKey: YYPMRNQIJSHAEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)n2n1)C1CC1
InChIKey: KEFMPRQEMHQDQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 397.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: RENIBBWZDLPOCA-WTMRHQLNSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1290.51
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3ccc(F)cc32)cc1
InChIKey: ZQUOSIOGVTWRBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of HDAC1 in mouse N2A cells
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.31, ALogP 2.51, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CCCCC2)c(Cl)c1
InChIKey: QXRAEZIRNHKQQC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 653.01, ALogP 10.3, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)C(=O)NCCc1ccccc1
InChIKey: SVFUTHKHGSITNT-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIKey: RLDHXCUDVJYDFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 18.85 nM (pChEMBL 7.71999979019165)
Descriptors: MW 315.35, ALogP 2.36, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): O=C(O)C(=O)Nc1cnc2ccccc2c1
InChIKey: BMNNICGLMNPALJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.2, ALogP 1.26, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-VWNXMTODSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC3CCCCC3)C3CCCCC3)ccc12
InChIKey: COZMDJBJIVVNGJ-IZZNHLLZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.68, ALogP 4.3, HBA 5, HBD 3, PSA 100.35, QED 0.54
Compound (SMILES): CC(C)Oc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: KHKWQJQESOKKHK-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): CCC(C)(C)NCC(O)c1cccc(OC(=O)N(C)C)c1.Cl
InChIKey: ZQQMJIWIROIAED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 294.4, ALogP 2.56, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: MUKKOILSTCMWPL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.25, ALogP 4.1, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cc(C)nn23)cc1OC
InChIKey: DRGAMTVEMRNOLY-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.57, ALogP 4.09, HBA 8, HBD 0, PSA 81.43, QED 0.57
Compound (SMILES): O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1
InChIKey: MRRYHTCWZKZVIH-JQIJEIRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of PKCbeta in rat RBL2H3 cells assessed as inhibition of ionomycin-stimulated beta-hexosaminidase release preincubated for 15 mins followed by ionomycin stimulation and measured after 3 hrs by 4-nitropheny1-2-acetamide-2-deoxy-beta-glucopyranoside substrate based colorimetric method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.29, ALogP 1.83, HBA 8, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(N)noc4c3)c2O)cc1
InChIKey: APDXEBKZUQPVFS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.35, ALogP 3.62, HBA 7, HBD 3, PSA 110.09, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(N)ccc3s2)cc1
InChIKey: IHIXAMSAAKBQKD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.36, ALogP 3.14, HBA 5, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)C(C)C
InChIKey: ZOYFVDJTZRCAAZ-LPTSHUJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.4, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)c2ccc(Cl)s2)cc1
InChIKey: IMUSHFSLCJRRCP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.95, ALogP 5.29, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(C(C)C)c1=O
InChIKey: UWGQJEYVGSKRFF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.3, ALogP 1.25, HBA 7, HBD 0, PSA 70.03, QED 0.81
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1
InChIKey: UIZYWUYIFDOVIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.88, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCN)CC3)c2n1.Cl
InChIKey: QFWXKKWEBOIJGV-YDALLXLXSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.49, ALogP 0.94, HBA 8, HBD 3, PSA 128.08, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3)c2O)cc1
InChIKey: FQSMNGLHSXWGEE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 319.37, ALogP 3.19, HBA 5, HBD 4, PSA 107.91, QED 0.44
Compound (SMILES): CNc1cc(N(C)C2CCCCC2)ncn1
InChIKey: MPBOXCMUQRNTQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.32, ALogP 2.29, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIKey: XQVWMAMJEZDLJJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.45, ALogP 3.65, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: ZLZBJQSJXZRREI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.45, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccc2ccccc2c1
InChIKey: QFZHWLMFKPHPLT-HYOHABMOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 4.21, HBA 7, HBD 0, PSA 66.46, QED 0.41
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Br)CNCC2
InChIKey: ZAYRTJOBYAHOEH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.24, ALogP 3.44, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)cnc12
InChIKey: IZMHLKVDHNLYEA-UXHICEINSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 594.61, ALogP 4.53, HBA 8, HBD 1, PSA 96.25, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JHJCKCYGIJXIQG-GVDBMIGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.5, ALogP -0.78, HBA 11, HBD 4, PSA 187.22, QED 0.34
Compound (SMILES): N#CN1CC(OCc2ccc(-c3cccnc3)cc2)C1
InChIKey: LANGHEOFSKFHAC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 265.32, ALogP 2.43, HBA 4, HBD 0, PSA 49.15, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: XLEJQJHLVYRAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): COc1cccc(C(=O)O)c1OCC(O)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: BQMFNLPWJNBKOC-WTQRLHSKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 463.53, ALogP 4.69, HBA 6, HBD 3, PSA 111.24, QED 0.44
Compound (SMILES): O=c1n(CCCCN2CCC(c3cc(F)cc4oncc34)CC2)nc2ccccn12
InChIKey: NHSJCZWSFCNYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 3.44, HBA 7, HBD 0, PSA 68.57, QED 0.46
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: MKNCAFDCRIGOAN-YCVJPRETSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) in PBS by fluorescence spectroscopy
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 679.84, ALogP 2.4, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-DFNIBXOVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N1C[C@H]2CCNC[C@H]21)c1cc(-c2ccccc2Cl)on1
InChIKey: NHTDTZXOVIGTRC-BUMWVMDLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 570.07, ALogP 2.23, HBA 7, HBD 2, PSA 124.85, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YAPSGWICYFOODP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): N[C@@H](Cc1cn(-c2nc(Cl)nc(N3CCOCC3)n2)c2ccccc12)C(=O)O
InChIKey: IILIBUVFYRUVSK-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.84, ALogP 1.26, HBA 8, HBD 2, PSA 119.39, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(=O)CC(C(=O)OC)=C2.Cl
InChIKey: MQRPZZGVAPLVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 2.4, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: KMYDIUHNPJAHHN-CTZUUEIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3483 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.58, ALogP 4.32, HBA 4, HBD 3, PSA 85.79, QED 0.4
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NCCCN(C)C)nc23)cc1OC
InChIKey: ZHPRBIFEDSMSRL-UHFFFAOYSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 446.56, ALogP 4.03, HBA 8, HBD 2, PSA 89.94, QED 0.38
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: GTVSQHWPBNVROW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.48, ALogP 3.71, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccnc(Cl)n2)cc1
InChIKey: IFAVDLARDLVRRS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.9, ALogP 4.17, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2ccc(N3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZNGBBMEBCZHBX-FTMHIQFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1224.34
Compound (SMILES): O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: YLSFNUQSKVOFIW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.53, ALogP 3.86, HBA 5, HBD 1, PSA 84.71, QED 0.34
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1
InChIKey: BTNVNDWLDGUCMY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in TNF alpha level preincubated for 1 hr followed by addition of monosodium urate crystals further incubated for 16 hrs and measured post monosodium urate crystals addition 1 hr by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.1, HBA 5, HBD 2, PSA 107.24, QED 0.8
Compound (SMILES): CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIKey: WQJZGZRGXVDCJN-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.47, ALogP 5.54, HBA 3, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1C[C@@H](C)O[C@@H](C)C1
InChIKey: WCFUZKVSNQNKIS-OYRHEFFESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 650.27, ALogP 4.63, HBA 10, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): O=C(O)c1ccc(CO)cc1
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 152.15, ALogP 0.88, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: NIUMYXYWSPDBFW-HXUWFJFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 534.56, ALogP 6.68, HBA 5, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccoc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BWZDLCCVRMCKON-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.22, ALogP 2.5, HBA 6, HBD 2, PSA 113.81, QED 0.29
Compound (SMILES): c1cn2cc(-c3cnc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: SCTDWLSAPWOTSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 484.56, ALogP 2.86, HBA 10, HBD 2, PSA 92.08, QED 0.44
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(C(=O)NC5CCC5)cc4)ncnc32)nn1C
InChIKey: XXSCEVSOXOOMSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.49, ALogP 3.72, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): COC1CCN(C(=O)Nc2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCNC(=O)OCc5ccccc5)c5ccccc5)n4)cc3)cc2)CC1
InChIKey: ZBTOMIXUSBVYGE-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 797.96, ALogP 7.61, HBA 7, HBD 4, PSA 157.99, QED 0.08
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
InChIKey: NEJMWPNVCQYZKG-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by measuring inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 674.82, ALogP 2.46, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): CCCN(C)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: PZZOCUIKGAUQOE-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 619.51, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CCCn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: DKACOEJFOLNKJC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 564.47, ALogP 8.48, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: HKWBWLAVVVNVRI-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 0.93, HBA 7, HBD 7, PSA 203.29, QED 0.2
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta5 (Gly24 to Asn719 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: RMFOCEZBWXODRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.32, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): CC(=O)Nc1c(F)cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1O[C@@H](C)c1ccccc1
InChIKey: FRBRZGLUFOZRGD-JVPBZIDWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.48, ALogP 3.96, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2cccc(Cl)c2)CC1.O=C[O-]
InChIKey: JFVMYRHABJUKOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.89, ALogP 5.18, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c2c1C(F)(F)F
InChIKey: XAZNMZFFUQEEJU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM (unknown origin) transfected in human HEK293T cells harbouring TCF/LEF luciferase reporter gene assessed as activation of Wnt signalling pathway incubated for 10 mins followed by wnt-3A addition and further incubated for 1 hr by steady-glo luciferase assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.41, ALogP 2.37, HBA 6, HBD 0, PSA 66.4, QED 0.59
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIZWLELAVBPDNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1969.46
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccccc1
InChIKey: CEBOAMBQCPCJSE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 526.75, ALogP 6.94, HBA 5, HBD 1, PSA 47.94, QED 0.27
Compound (SMILES): O=C(c1ccco1)N1CCCN(Cc2ccccc2)CC1
InChIKey: SXONTRGMTYZOIC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 284.36, ALogP 2.63, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)n1
InChIKey: DJGKZFNWDJGGEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.61, ALogP 2.42, HBA 10, HBD 3, PSA 124.61, QED 0.41
Compound (SMILES): COc1cc2c3c(c1O)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: COEIYPFBVNMGKP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 326.35, ALogP 3.06, HBA 5, HBD 1, PSA 75.84, QED 0.68
Compound (SMILES): N#CCNC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: RXRJJVKGIFEVSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 365.4, ALogP 1.4, HBA 6, HBD 2, PSA 115.42, QED 0.79
Compound (SMILES): COc1nc(OC)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIKey: UBSFPQASQDJAJC-OGTWGDGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 313.36, ALogP 1.98, HBA 6, HBD 0, PSA 85.1, QED 0.83
Compound (SMILES): CC(C)NC(=O)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: VZPUJPYSNLPEKX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.44, ALogP 2.82, HBA 5, HBD 3, PSA 100.42, QED 0.64
Compound (SMILES): CC1(C)CN2CCNCc3ccc(Br)c1c32
InChIKey: BOWKYNAGSRTBAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 281.2, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): O=C(CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1ccccc1)C2)Nc1ccccc1
InChIKey: JGMHDOYMMADCTL-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.49, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COCCOc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: XJEBSHOFIMSIIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.51, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cc1Cl
InChIKey: ZBXUUHPQYSCZPY-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.97, ALogP 4.93, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: DCXVUQSMBOCIKC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 24487 nM (pChEMBL 4.610000133514404)
Descriptors: MW 466.54, ALogP 3.15, HBA 9, HBD 2, PSA 109.94, QED 0.51
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)c4)c(C)c3c2)CC1
InChIKey: PBWOYZALOXLQQU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CCn1cc(NC(=O)CCc2nc(-c3ccc(O)cc3)no2)c(C(=O)O)c1
InChIKey: VHZWNKNUKPIZDA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.37, ALogP 2.53, HBA 7, HBD 3, PSA 130.48, QED 0.58
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: YJXJWPIHVCCSOE-QNEJGDQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at GAL4-tagged human PPARgamma LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 543.65, ALogP 6.39, HBA 7, HBD 1, PSA 106.42, QED 0.22