lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2cccc(Cl)c2)cc(OC)c1OC
InChIKey: WVSXVAOIINMPPV-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 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 458.99, ALogP 4.68, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: QAEUJUZFVAFPJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.56, ALogP 1.9, HBA 8, HBD 4, PSA 129.61, QED 0.45
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cnccc3CO)cc12
InChIKey: JIRLCHVAMIDNRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): CNCCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1
InChIKey: TYLJCVXTYLPRPG-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.59, ALogP 4.95, HBA 4, HBD 2, PSA 49.52, QED 0.51
Compound (SMILES): N#CN=S1CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: TWRQDEJZMBYPIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.25, ALogP 2.3, HBA 8, HBD 3, PSA 131.72, QED 0.22
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: SEIYMHWXOQHIRD-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 451.44, ALogP 2.69, HBA 8, HBD 0, PSA 90.96, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: SAAQULZVCGXAGU-HKUYNNGSSA-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 = 77.35 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.62, ALogP 0.38, HBA 5, HBD 3, PSA 117.85, QED 0.51
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: SWDGVAFIVYUMQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.6, ALogP 4.55, HBA 6, HBD 0, PSA 67.37, QED 0.5
Compound (SMILES): OCCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: ZXKDYTQGEDZDCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.39, ALogP 3.81, HBA 5, HBD 2, PSA 63.61, QED 0.67
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: XOWKYWXMJYXVEB-PMVMPFDFSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 621.71, ALogP 3.42, HBA 7, HBD 3, PSA 120.5, QED 0.37
Compound (SMILES): Nc1ccccc1C(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SXYCUPGQMKADDN-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3cc(C)nc23)C1
InChIKey: FNKRNZLDVWZFAL-GFCCVEGCSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.34, ALogP 1.06, HBA 5, HBD 1, PSA 62.53, QED 0.89
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: YQUGIKQEENWNGB-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 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1cccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)c1.Cl
InChIKey: LKIVUOYRQDZGFH-FYZYNONXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: ZHFCMGYNIOFGKJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 8894 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522.51, ALogP 3.89, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1
InChIKey: VETLYCXFSXJTQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.43, ALogP 2.02, HBA 9, HBD 1, PSA 108.98, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: YXBNXFSNSLDHKY-BPSUTHQGSA-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 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(C3=NCCO3)cc2)C1
InChIKey: CGXYUGBQJJWVLP-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 receptor expressed in CHOK1 cell membranes assessed as increase in beta-arrestin recruitment incubated for 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 3.64, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1
InChIKey: AUHCHCMUODVFLL-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.41, ALogP 4.05, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: SFXLMSXZEZYXTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 873.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.49, ALogP 2.6, HBA 8, HBD 1, PSA 90.68, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: NWCMJMNRRAXNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.65, ALogP 3.96, HBA 6, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: LGTJXGQYVPTOBO-NOZRDPDXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2ccc3ccccc3n2)cc(OC)c1OC
InChIKey: NELQODPRBBXPOR-WBDAEOGXSA-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 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 475.59, ALogP 4.58, HBA 6, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): O=C(CCc1ccc(F)cc1)C(=O)NCCc1ccccc1
InChIKey: PPIIDAXUBPUPCU-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.35, ALogP 2.69, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1CCN(c2ccccc2CNc2cnn(C)c(=O)c2)CC1
InChIKey: YEVVSHAZGKDHEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.41, ALogP 1.14, HBA 6, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C
InChIKey: UKQOLPNYRVPCBM-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequence cloned from a human spleen cDNA library (catalog no. 639124, Clontech, Mountain View, Calif., USA) were used as enzyme source. The assay was run in 96-well microplates (Black OptiPlate-96 F; PerkinElmer, Massachusetts, USA), in a total reaction volume of 200 μL. hNAAA protein preparation (4.0 μg) was pre-incubated for 10 minutes with various concentrations of test compounds or vehicle control (5% DMSO) in 100 mM citrate/phosphate buffer (pH 4.5) containing 3.0 mM DTT, 0.1% NP40 0.1%, 0.05% BSA, 150 mM NaCl. N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide (PAMCA) was used as a substrate (5.0 μM) and the reaction carried for 50 min at 37° C. Fluorescence was measured with EnVision 2014 Multilabel Reader (PerkinElmer, Massachusetts, USA) using an excitation wavelength of 340 nm and emission 450 nm. IC50 values were calculated by non-linear regression analysis of log[concentration]/inhibition curves using GraphPad Prism 5 (GraphPad Software Inc., CA, USA) applying a standard slope curve fitting.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.56, ALogP 3.58, HBA 6, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: VHKCJIJODNQOCG-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.58, ALogP 5.02, HBA 4, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UVGYGLSKCVKDBB-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 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 1021.32
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: AZHOIVYVBSUFPP-VSGQZEEBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1154.35
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1cccc2ccccc12
InChIKey: TURPSZSSRXGGEW-CFFQZQKJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 660.84, ALogP 3.41, HBA 10, HBD 3, PSA 158.18, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2OC)nn1
InChIKey: SMVOPNPQEGTNJM-CSKARUKUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CC2(C1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ACZCWVKQNYAZBA-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SKKBWFDITHTKEW-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant full length EP300 (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 450.55, ALogP 4.43, HBA 6, HBD 2, PSA 95.63, QED 0.41
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)c2ccc(O)c(O)c2O1
InChIKey: WTLOQAHFRCNVDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 72533 nM (pChEMBL 4.139999866485596)
Descriptors: MW 288.25, ALogP 1.95, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): c1cn2cc(-c3ccc4cc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: AFLXGCSFGBPSCS-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@H]1CCNC1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: ROVNFEUEQBSLBO-NNBQYGFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.59, ALogP 4.15, HBA 9, HBD 1, PSA 100, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
InChIKey: FJYWKCAYIFMQSQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.53, ALogP 3.34, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)c3nn[nH]n3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: GHAZRHOUPLCIMI-NSHDSACASA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 701.56, ALogP 4.14, HBA 9, HBD 3, PSA 162.93, QED 0.28
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: HEGMDOIVARKSDX-REWPJTCUSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.67, ALogP 3.8, HBA 8, HBD 1, PSA 92.23, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: QJLPBILWULBJIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 457.54, ALogP 2.94, HBA 8, HBD 2, PSA 110.55, QED 0.46
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: QGKBSBGORLFTBZ-JMAPEOGHSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.69, ALogP 5.41, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccn[nH]3)nccc12
InChIKey: BLVKQRYQNPYIHK-UHFFFAOYSA-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 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.4, ALogP 2.64, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FLLAWNDMKTUKDD-UNMCSNQZSA-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.58, ALogP 1.81, HBA 5, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GXBGXAGPQGPDAS-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.38, ALogP 5.69, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): C[C@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O
InChIKey: VSNITFSVOGKQJM-QOTTZFGFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1
InChIKey: ZTKDXCKBUCJMFZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH expressed in Escherichia coli using fluorogenic AAMCA as substrate by fluorimetric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.45, ALogP 4.57, HBA 4, HBD 0, PSA 45.49, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCN)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: KAFIYGUXVNWBMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.55, ALogP 3.89, HBA 9, HBD 1, PSA 113.99, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cnc(-n2cccc2CN2CCN(C)CC2)c(C)c1)c1ccccc1
InChIKey: QIZVZLQPDQCTMR-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 562.67, ALogP 4.65, HBA 8, HBD 2, PSA 91.73, QED 0.25
Compound (SMILES): COc1cccc(-c2ccc(COC3(C)CN(C#N)C3)cc2)c1
InChIKey: XYFPPQFRZROGKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH expressed in Escherichia coli using fluorogenic AAMCA as substrate by fluorimetric assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 308.38, ALogP 3.43, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(OC)cc2)c1=O
InChIKey: VBSQIPSWUGCQMA-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.39, ALogP 1.16, HBA 5, HBD 2, PSA 89.43, QED 0.81
Compound (SMILES): Nc1cc(-c2cc(Cl)cc3c2OC(C(=O)N2CCNCC2)C3)ccn1
InChIKey: JGHCITCCEQEXTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of His6-tagged human USP1 expressed in insect Sf21 cells coexpressing untagged UAF1 assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 358.83, ALogP 1.72, HBA 5, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1
InChIKey: PFSFLKSPONYNDS-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): CC(=O)Nc1cc(N(C)C2CCCCC2)ncn1
InChIKey: RPKODPVUKSRWBO-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 248.33, ALogP 2.2, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc([C@@H](C)O)c2)c1=O
InChIKey: QEFVDXIDPUPVEA-GFCCVEGCSA-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.42, ALogP 1.2, HBA 5, HBD 3, PSA 100.43, QED 0.71
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)cc1N1CCOCC1
InChIKey: GZPHANAWJQENLY-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.92, ALogP 4.44, HBA 6, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: AZKDPMDCFYKAOT-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 25448 nM (pChEMBL 4.590000152587891)
Descriptors: MW 439.47, ALogP 3.48, HBA 9, HBD 2, PSA 115.93, QED 0.56
Compound (SMILES): NCc1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1
InChIKey: NWDBVLSETFMUHX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human plasma myeloperoxidase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.35, ALogP 4.5, HBA 3, HBD 2, PSA 59.63, QED 0.57
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1c1ccccc1
InChIKey: ZQLXKBSRZJIKFS-IBGZPJMESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: LIJVHEHWJNGQJH-GOSISDBHSA-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 535.54, ALogP 6.08, HBA 6, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCC1
InChIKey: XYGKCMALHVTDPX-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.64, ALogP 5.62, HBA 6, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-OFNKIYASSA-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 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CCC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: FFRROTXFBYUZQR-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation counting method
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 534.66, ALogP 4.05, HBA 7, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): N[C@@H](c1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1)C(F)(F)F
InChIKey: JQZZMLROBKQJFL-KRWDZBQOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human plasma myeloperoxidase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.35, ALogP 5.6, HBA 3, HBD 2, PSA 59.63, QED 0.42
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cc(F)cc(F)c2)C1
InChIKey: NIQMEPSJVPEQFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 287.35, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc2c(N3CCCC3)cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: BJQZRZYHRTZRQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.38, ALogP 4.23, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1-c1ccccc1
InChIKey: YKXRPQKGOAZEFQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.33, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): C[C@@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O
InChIKey: RVOCLWFWWBLIOH-NVMDKWJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): CC(=O)NCc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIKey: DSUSTNYBVVVKEK-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 470.98, ALogP 2.99, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCO
InChIKey: VTLMSTOSCRXICB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 414.51, ALogP 1.91, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIKey: IWMOTEAUMWYIDT-SONIDQRYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.47, ALogP 4.91, HBA 5, HBD 0, PSA 79.53, QED 0.58
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: WMIVISJOMKDPGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
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-SFTDATJTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 650.27, ALogP 4.63, HBA 10, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: YOIJYWWCOIUFQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.56, ALogP 3.42, HBA 8, HBD 2, PSA 119.11, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCN(C)C3)cc2c1
InChIKey: YFGHGOMMFMPGMF-HFMPRLQTSA-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 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 572.13, ALogP 3.15, HBA 5, HBD 3, PSA 114.61, QED 0.42
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(Nc3ncnc4ccccc34)(C1)C2
InChIKey: JKMLPWYPEWMTBB-XWIYTBAMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.44, ALogP 4.38, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: VFRDIONMKSWHLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): O=C(O)C(=O)Nc1ccc(/C=C\c2ccccc2)cc1
InChIKey: OTGXVFHPSDRWPP-SREVYHEPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2nnn(Cc3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: GNAPCWKTAGCIKW-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 463.56, ALogP 4.6, HBA 7, HBD 2, PSA 105.31, QED 0.43
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: KTHFYGORXCBACY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.52, ALogP 5.13, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: HPIKHGXRCDJEKT-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.11, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: WNZQAOBMUCPMFM-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.39, ALogP 2.35, HBA 5, HBD 1, PSA 79.6, QED 0.87
Compound (SMILES): CC1Cc2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: WMKQOCDZQCICSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.74, ALogP 3.33, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIKey: SWLBIOVQZDSJKD-PKOBYXMFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 473.96, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCC[C@H](c2nnc(-c3cnc4n3CCOC4)[nH]2)C1
InChIKey: RNWZMGMGHXDDTR-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 474.49, ALogP 4.02, HBA 6, HBD 1, PSA 88.93, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1Cl
InChIKey: FZJUTIFRBRKVOM-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 5.92, HBA 5, HBD 2, PSA 53.08, QED 0.56
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1-n1cccn1
InChIKey: ZVDDZDATCIKPCU-UHFFFAOYSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 603.13, ALogP 4.36, HBA 10, HBD 2, PSA 135.52, QED 0.32
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)cc1OC
InChIKey: PFTOYFDBOIWBKQ-GDWQBCHKSA-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 495.53, ALogP 3.08, HBA 9, HBD 0, PSA 84.92, QED 0.44
Compound (SMILES): CN1CCN(C(=O)C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: LADNIQDSVGFHIP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.78, ALogP 1.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74