lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: OCKPASRZOGWKEG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 547.73, ALogP 7.23, HBA 5, HBD 1, PSA 60.83, QED 0.19
Compound (SMILES): CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1
InChIKey: ZPYFGEVWAWJEIR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged SRC (M1 to L536 residues) expressed in baculovirus infected Sf9 cells using src peptide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 744.16, ALogP 5.52, HBA 11, HBD 0, PSA 92.09, QED 0.11
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3ccccc3)cc2)CC1
InChIKey: VIWLZWWKOPKBFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 443.59, ALogP 5.35, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cccc5[nH]ncc45)cc3n2)C[C@H](C)O1
InChIKey: YEUPVQPLTSXRKA-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.57, ALogP 3.68, HBA 8, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: ANRCMBILHMBKPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 723.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 193.16, ALogP -0.49, HBA 5, HBD 3, PSA 101.11, QED 0.39
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(Br)cc1
InChIKey: ISEKVICNAMMSCZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.2, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccoc3)c(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]2)cc1
InChIKey: VWPYPJQYNJIVCP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.45, ALogP 4, HBA 5, HBD 4, PSA 116.59, QED 0.26
Compound (SMILES): C[C@]1(CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC[C@H](N)CC1
InChIKey: FKGBDYKCOHLSSI-QQVUYCAZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.52, ALogP 3.29, HBA 7, HBD 2, PSA 107.2, QED 0.7
Compound (SMILES): CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: LJFARBUAFWPUTN-JQWIXIFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 278.74, ALogP 2.4, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): C#CCOc1ccc(C(=O)OC)cc1NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIKey: YJDWUKWPEJYHKU-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 451.56, ALogP 5.22, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCc4ccccc4C3)cc2N1
InChIKey: VUVLHXICIKCCTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.44, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1
InChIKey: LJDCIVDNJQNMRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Inhibition of partial length human RIOK2 expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.43, ALogP 1.36, HBA 7, HBD 1, PSA 108.39, QED 0.75
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XSSNNXKGQZMSRF-KSUJVURRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP 0.71, HBA 9, HBD 10, PSA 279.89, QED 0.05
Compound (SMILES): N#Cc1cccc(N2CC(c3ccc(F)cc3)OC2=O)c1
InChIKey: GLHDVCUPLYHHFV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 282.27, ALogP 3.4, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(CC(C)C)c2c(O)cc(O)c(C(C)=O)c2O)c1O
InChIKey: HZMXQOXHONSCSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.42, ALogP 3.5, HBA 8, HBD 6, PSA 155.52, QED 0.4
Compound (SMILES): CC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: FOCSESRERLFAOP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 9.99 nM (pChEMBL 8)
Descriptors: MW 317.78, ALogP 3.61, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): c1ccc(OCc2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: GLNRSAJLZFLIFA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 306.33, ALogP 3.12, HBA 5, HBD 1, PSA 76.83, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3O)c12
InChIKey: YMEUOMLTMNBXJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.25, ALogP 1.78, HBA 5, HBD 3, PSA 111.61, QED 0.61
Compound (SMILES): Nc1n[nH]c(N2CCC(NC(=O)Cc3ccc(Br)cc3)CC2)n1
InChIKey: GWBOVTYLFIDZOC-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.48, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): OC(CN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1)c1ccccc1
InChIKey: OXMXFLBOVMILOO-AVJYQCBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CC1(O)CN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)C1
InChIKey: YZYXGICBXDGYGC-NRFANRHFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.46, ALogP 2.4, HBA 8, HBD 2, PSA 114.19, QED 0.68
Compound (SMILES): Cn1nnc(/C=C/c2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)n1
InChIKey: PQBRIXNEOUDXGE-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.5, ALogP 5.47, HBA 8, HBD 2, PSA 93.29, QED 0.38
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1
InChIKey: MXZIRVTVYJQODC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.58, ALogP 4.67, HBA 5, HBD 1, PSA 71.89, QED 0.6
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1cccnc1
InChIKey: MHGBULBSFDSELW-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.6, ALogP 4.3, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4ncccc4c3)C2)n2ncnc2n1
InChIKey: MWECZQIFJLXLKI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.43, ALogP 3, HBA 6, HBD 0, PSA 76.28, QED 0.54
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)n(C)c1C(=O)N1CCC(CO)CC1
InChIKey: ZVIZICSITCMPPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: LSYQXMJJKPAMCG-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.45, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12
InChIKey: AVZLWQIRCCLZBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.32, ALogP 4.13, HBA 6, HBD 3, PSA 91.66, QED 0.51
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: WXHHICFWKXDFOW-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using SIRT1 as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FLCNHGDFYIUNSD-HBLAKGRZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 985.29, ALogP 0.21, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccnc1
InChIKey: PINRHPDVUJVFDC-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: BJNIFTCQSJFIHO-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2-induced hemolytic activity in human erythrocytes assessed as reduction hemoglobin release in presence of egg yolk preincubated for 5 mins followed by erythrocyte addition by spectrophotometric analysis
Measurement: IC50 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 335.43, ALogP 5.65, HBA 4, HBD 0, PSA 34.73, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCCCN(CC)CC)c(OC)c1
InChIKey: KUFZKQHKJGVJHQ-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 405.58, ALogP 5.33, HBA 5, HBD 0, PSA 48, QED 0.21
Compound (SMILES): CCCCCCCCOC1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c12
InChIKey: XRLFQPLXGBSTJV-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.48, ALogP 3.61, HBA 7, HBD 2, PSA 110.61, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(F)cc43)c2c1
InChIKey: DNRRGJOKYJRSRC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.31, ALogP 3.81, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
InChIKey: HBBFTXPJHGZCRQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: UPMPHKHHQWZTLP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.41, ALogP 4.11, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: YSNIUDPKEWCTJO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.66, ALogP 6.58, HBA 4, HBD 2, PSA 82.16, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2ccsc12
InChIKey: ADBIVMJNXBQNLR-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): CCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: JNKXQPYZUHDUDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.33, ALogP 6.48, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WSLSICGDZUFJKP-HSALFYBXSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.55, ALogP 1.94, HBA 5, HBD 5, PSA 161.53, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: IHEBYSXJXPXZKN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Pheophorbide A addition by Pheophorbide A assay
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCCCc2ccccc2)c1
InChIKey: KPJKVSARPJXDCO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.64, ALogP 5.74, HBA 7, HBD 3, PSA 96.76, QED 0.17
Compound (SMILES): CN(C)/C=C(/C#N)C(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: UIGGPBHQMVQESQ-SQFISAMPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.45, ALogP 1.95, HBA 7, HBD 3, PSA 128.55, QED 0.41
Compound (SMILES): CC(C)(O)CCOc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: MRPPRSZQYWYRFG-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.48, ALogP 1.85, HBA 7, HBD 2, PSA 117.4, QED 0.77
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: ZNVJJQWPIRYVED-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 447.65, ALogP 4.14, HBA 5, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c2ncccc2c1.Cl.Cl
InChIKey: NHUMGVCVHNLSDY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 501.74, ALogP 5.45, HBA 5, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC[C@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: HTGUUUGYJLAXFV-INIZCTEOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 1, PSA 123.2, QED 0.69
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2[nH]1
InChIKey: FJYMYCAEHJKSSA-ATVHPVEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.46, ALogP 3.4, HBA 6, HBD 2, PSA 87.32, QED 0.62
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: NXEBMBSTWSVJSG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 556.57, ALogP 0.42, HBA 8, HBD 2, PSA 139.8, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: XWYWJQBVFPHFCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 519.59, ALogP 3.54, HBA 8, HBD 3, PSA 138.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)ccn1
InChIKey: KJOLPDSSWBMMCH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCCCCC5)cc2N1
InChIKey: SPBFQBQZZSCDQE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 438.51, ALogP 2.9, HBA 6, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): CCCCCCNc1cc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: KLWZLAHWDCVBRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.57, ALogP 4.75, HBA 6, HBD 2, PSA 58.65, QED 0.56
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CC[C@H](N(C)C)C5)cc4)nc3N)c2cc1OC
InChIKey: YMOSIZRPYKECAB-KRWDZBQOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.56, ALogP 2.69, HBA 11, HBD 2, PSA 119.48, QED 0.41
Compound (SMILES): CN1C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: YEKRTIDIENWFBB-WUWJBHAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 730.89, ALogP 0.81, HBA 8, HBD 8, PSA 210.05, QED 0.07
Compound (SMILES): CCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1Br
InChIKey: LSLZJLYAOZEZCZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.19, ALogP 3.93, HBA 3, HBD 1, PSA 76, QED 0.51
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NLXIJZHFEOSWPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.99, ALogP 5.28, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MBAGZFOXOWYGBM-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 573.25
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: SMUYYYBDKASIKY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from C-terminal His6-tagged/N-terminal maltose-binding protein-tagged STAT5A SH2 domain (unknown origin) (137 to 707 residues) Escherichia coli BL21(DE3) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.43, ALogP 3.73, HBA 7, HBD 6, PSA 200.95, QED 0.14
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(OC(F)(F)F)ccc4Br)cc3)cc2n1
InChIKey: NWUMNBBQSAYYPI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 87.38 nM (pChEMBL 7.059999942779541)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): O=C(C1CCN(c2cc(Oc3cc(F)ccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: BVYXXGBPZNRDPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: CLOFKOKZAFUMGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 3.31, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccc4ccccc34)n2)cc1
InChIKey: ZNQMQFYMJMBCPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 352.4, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.56
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)C)c(=O)c2ccccc21
InChIKey: WZZUQXLSSQEAOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 213.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.42, ALogP 1.88, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIKey: LHTCLCPZDIGMJX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate measured after 30 mins by Yttrium silicate scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 434.38, ALogP 1.8, HBA 8, HBD 3, PSA 121.33, QED 0.45
Compound (SMILES): N#C/N=C(/NCc1cccnc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: LHCHSXKJJHJESK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP addition measured after 30 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.44, ALogP 2.81, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SHWDYCMMUPPWQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human N-terminal HA-tagged CB2 receptor expressed in mouse AtT20 cells by FLIPR membrane potential assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 349.52, ALogP 6.23, HBA 2, HBD 0, PSA 22, QED 0.45
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1Cl
InChIKey: LJRNKEKZXCFNMG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 232.67, ALogP 2.92, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: USXJKWQIDCWKGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.58, ALogP 3.62, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1
InChIKey: GZYCZPILQMFQLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.91, ALogP 3.94, HBA 7, HBD 1, PSA 102.15, QED 0.49
Compound (SMILES): Cc1ccccc1C1(CC(=O)N2CC(O)C2)C2CC3CC1CC(C2)C3O
InChIKey: FFPGBNZNJMICKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.48, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
InChIKey: YBOSMXKKLRKHMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.35, ALogP 3.62, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): Cc1cncc(Cc2ccc(N3CCOCC3)nc2)c1
InChIKey: OPDIZDVHDXKSKP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 269.35, ALogP 2.21, HBA 4, HBD 0, PSA 38.25, QED 0.86
Compound (SMILES): O=C(O)CC1CCCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WHKWBAZUOHKJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.3, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N=C(/C)N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: USZJQXRJRFDUQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.02, ALogP 4.27, HBA 4, HBD 1, PSA 109.71, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: QJDRBHVMOOPIGE-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 = 24970 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.47, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: VTHMIYYUFBULTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 235.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 560.09, ALogP 7.59, HBA 6, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]C[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIKey: NJTRGQHOMMWIHW-DNQXCXABSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 559.66
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cn2)n1
InChIKey: PPEFAUONQBKWLW-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 446.49, ALogP 3.19, HBA 8, HBD 0, PSA 102.58, QED 0.43
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: TR-FRET (human RIPK1)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(CO)CN(CCCCc1ccccc1)CC2
InChIKey: WCPYKHQMSBMCQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.48, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: FNEXMGQSERPIOV-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.56, ALogP 3.23, HBA 6, HBD 1, PSA 87.12, QED 0.59
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: CRVMZHXYLKYHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 619.03, ALogP 4.38, HBA 10, HBD 1, PSA 151.54, QED 0.27
Compound (SMILES): Cc1cc(N(Cc2ccc(/C=C/CN3CCN(C(C)C)CC3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: ADLVHQUDPROVIJ-CMDGGOBGSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 449.69, ALogP 5.19, HBA 5, HBD 0, PSA 35.5, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1
InChIKey: ZQULGQNNJUBPOZ-PSLIRLAXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 393.43, ALogP 4.2, HBA 4, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: XEZXTGPKDIDEDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 468.52, ALogP 4.38, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: ZMXUTGGKOIFFBD-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 447.93, ALogP 1.97, HBA 10, HBD 3, PSA 123.14, QED 0.51
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1F
InChIKey: CPXOWRQRNQUDQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.4, ALogP 5.33, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCc4ccccc4C(=O)O)cc32)cc(C)c1Cl
InChIKey: LXHWTNSLSUVRLQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(OC)c1)CCCC3
InChIKey: CAUVZJKXQCPDDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.54, ALogP 5.05, HBA 6, HBD 1, PSA 83.67, QED 0.54
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: KZEYXTUKYCDDAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.94, ALogP 4.03, HBA 3, HBD 2, PSA 65.2, QED 0.62