lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4Cl)oc23)CC1
InChIKey: GSRHVOVIIWBRTN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 532.02, ALogP 6.27, HBA 7, HBD 3, PSA 102.59, QED 0.25
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(C#N)ccc12
InChIKey: DNLOFYUQPGAHOL-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 346.44, ALogP 3.22, HBA 5, HBD 3, PSA 89.42, QED 0.67
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)N1CCCCC1
InChIKey: GZJGEXMJBMQREH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5N)ccc4cn3)ccn2)CC1
InChIKey: CEJBFXOACQLATB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.53, ALogP 2.62, HBA 8, HBD 2, PSA 105.2, QED 0.5
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c32)cc1
InChIKey: ZWTKUQRCGIZNAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 359.84, ALogP 3.2, HBA 4, HBD 2, PSA 87.25, QED 0.5
Compound (SMILES): COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccccn5)nn5c4COCC5)n3)cc2)CC1
InChIKey: UBIAZBKCZWSHOM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 512.62, ALogP 3.44, HBA 10, HBD 1, PSA 93.46, QED 0.38
Compound (SMILES): NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1
InChIKey: RFKARSAQDWOGOR-GBEFMBCFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1403.53
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)c2cc1OC
InChIKey: CXKREMVZXNVXQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(F)cc(Cl)c2)cnn1
InChIKey: YXVXJOUZYSITLN-BGXPRYDISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.98, ALogP 4.11, HBA 9, HBD 1, PSA 90.22, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OSRRKUUDRCCLQT-UARHRXDBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1310.63
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)ccc3F)c3ccccc32)nc1N
InChIKey: JQYFTKGAUZULQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.43, ALogP 3.05, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: MWTOGDXGFLZURM-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 424.67, ALogP 6.1, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-AOYIWLRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): C=CC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: NNNLDSYGAMOLGZ-HUUCEWRRSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.36, HBA 6, HBD 3, PSA 117.07, QED 0.41
Compound (SMILES): C[C@H](CS)C(=O)N1CCC(CC(=O)O)CC1
InChIKey: FPXOJLHTOWZYDD-MRVPVSSYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.34, ALogP 1.27, HBA 3, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccc(Oc2ccccc2)c1
InChIKey: NPIWJUNMCKXNKZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA at inactive state assessed as inhibition of substrate phosphorylation using fluorescently-labelled peptide as substrate by caliper assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.55, ALogP 4.4, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCCCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HAEOMCNKEDQWNZ-IXDJVLLSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 4294.82
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: DZYHLBQKUNTNSV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 993.56, ALogP 8.66, HBA 12, HBD 3, PSA 188.63, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3cccnc3)c3ccccc3n(Cc3ccncc3)c2=O)cc1
InChIKey: ZIGUQGGMWRWVNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.51, ALogP 4.2, HBA 7, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): NC(=O)C1CCN(CC(O)COc2ccc3c(C4CC4)c(Cc4ccccc4)c(=O)oc3c2)CC1
InChIKey: VCTACLHEJDXVMK-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 476.57, ALogP 3.2, HBA 6, HBD 2, PSA 106, QED 0.46
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: JKZZCHSVFXZBAI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 505.5, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1
InChIKey: OMXPPLKRCNPLSE-OTFSTGPRSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 428.66, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WCXAZJCNPUBKJB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.4, ALogP 3.76, HBA 6, HBD 2, PSA 105.59, QED 0.59
Compound (SMILES): Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIKey: PKHDVCAJNNWLPS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by fluorimetric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.72, ALogP 4.45, HBA 3, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: MEUUMBPFQFBEEL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 482.72, ALogP 5.64, HBA 5, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XXOMDNKNONGBRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 572.65, ALogP 1.94, HBA 10, HBD 4, PSA 179.5, QED 0.18
Compound (SMILES): CC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2N1Cc1cccnc1C#N
InChIKey: GWNZYBKAOUOJHU-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 494.56, ALogP 2.61, HBA 8, HBD 1, PSA 118.35, QED 0.59
Compound (SMILES): CCC(=O)N(Cc1cccnc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: JQRMIAJSRQTMRD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.66, ALogP 4.4, HBA 4, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)C12CCC(Cl)(CC1)CC2)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: OJIFVSUGZUYNQT-YAHWUHNVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.01, ALogP 6.48, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CC(C)(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MMUBJJLTCRWAEL-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.39, ALogP 3.76, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1OCC
InChIKey: NRJNZJVMIHQJDV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.52, ALogP 4.42, HBA 6, HBD 1, PSA 85.03, QED 0.55
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1
InChIKey: BNAXZRUGVNBYSO-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 220.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 623.68, ALogP 3.76, HBA 9, HBD 2, PSA 169.29, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(C#N)c2)ccc1O
InChIKey: MHVLSRMMRQOKCL-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 2.04, HBA 5, HBD 3, PSA 111.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)c1ccc(NN)nc1
InChIKey: IQUZJJXEDANMJD-VJBWXMMDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 642.71, ALogP -0.15, HBA 10, HBD 9, PSA 253.97, QED 0.04
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2c(ccn2CCN2CCCCC2)c1)c1ccccc1
InChIKey: OLXHGCUPIAJBMW-QQNRCNHKSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 480.65, ALogP 6.56, HBA 4, HBD 2, PSA 48.63, QED 0.27
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: FICGSTRMHFHTQA-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.78, ALogP 3.63, HBA 5, HBD 0, PSA 69.6, QED 0.79
Compound (SMILES): Fc1c(Br)cc(Cl)cc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: MZAWKOMVQFIOTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 782.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.63, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccncc2)cc1
InChIKey: RGFQSGRDRIGZSN-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCc3nn(CC4CCC4)c(=O)o3)c2c1
InChIKey: FUMDPKVVUNFCGG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.38, ALogP 2.91, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: OEASWMAWUWRMHZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirtuin-1 (unknown origin) incubated for 30 mins by luminogenic SIRT-Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.38, ALogP 4.58, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: CVXXHWNFSVMRAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 2469 nM (pChEMBL 5.610000133514404)
Descriptors: MW 430.39, ALogP 4.69, HBA 6, HBD 4, PSA 100.2, QED 0.48
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccs1
InChIKey: OYRXSQLZOAXIQZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.63, ALogP 6.72, HBA 5, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-YDEISMOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: IDZXROKRAQBADP-INIZCTEOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 393.45, ALogP 1.01, HBA 9, HBD 4, PSA 128.01, QED 0.55
Compound (SMILES): CCO/C=N/c1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HINIYEZKFYKDJO-ZMOGYAJESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2362.5 nM (pChEMBL 5.630000114440918)
Descriptors: MW 428.9, ALogP 4.01, HBA 6, HBD 1, PSA 110.47, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(/C=C/C(=O)NO)cc3)c2cc1OCCOC
InChIKey: RGZPGGRAWSKJOG-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.48, ALogP 2.94, HBA 9, HBD 3, PSA 124.06, QED 0.16
Compound (SMILES): N#CC1=C(NCCC(=O)NCc2ccc(C(=O)O)cc2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: BFOFAMCWDGSQFM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 612.51, ALogP 6.18, HBA 6, HBD 3, PSA 119.29, QED 0.21
Compound (SMILES): COc1ccc(NC2=CC(=O)c3cc(C(C)=O)oc3C2=O)cc1
InChIKey: DKMJDBDFJFQKNU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-FAM-GpYLPQTV-NH2 from His-tagged STAT3 (unknown origin) (127 to 722 residues) incubated for 30 mins followed by fluorescent peptide probe addition and measured after 1 hr by fluorescence polarization based competition binding assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.29, ALogP 2.87, HBA 6, HBD 1, PSA 85.61, QED 0.87
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIKey: DPEVPAXNDMIGAF-OXUBWTJQSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.31, ALogP 4.68, HBA 7, HBD 2, PSA 125.65, QED 0.3
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(Cl)cc(Cl)c2)ncn1
InChIKey: UDNMOPIWQUAQRD-FLUSEDSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 500.43, ALogP 4.92, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(NC3CCNCC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: JVKICFJXJPDNOJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.52, ALogP 2.21, HBA 8, HBD 4, PSA 112.97, QED 0.6
Compound (SMILES): COc1cccc2cc[n+](-c3cccc(F)c3)cc12.[Br-]
InChIKey: DXRGZFJRMLZJNN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 254.28, ALogP 3.26, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): CC(C)CNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIKey: SPWMXCSATVAOMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 475.57, ALogP 4.98, HBA 8, HBD 1, PSA 101.26, QED 0.25
Compound (SMILES): Clc1cnc2nc(N3CCN4CCCC4C3)c3nncn3c2c1
InChIKey: AXFIGHQVVHSIJW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.8, ALogP 1.61, HBA 7, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YWBFFUDEKLCDME-NVBBMTLKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1470.73
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cn2)n1
InChIKey: DTPBZAKHLNJIOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.39, ALogP 2.2, HBA 5, HBD 2, PSA 80.04, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FCDZHZRHZBICBQ-NGBPWGJFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1225.52
Compound (SMILES): COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
InChIKey: LFYWGOUERPZDHG-GWEGPRQLSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 909.09, ALogP 7.19, HBA 13, HBD 2, PSA 234.89, QED 0.03
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc2[nH]1
InChIKey: HNOVWEWVRXDXCS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.35
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3n2)c1
InChIKey: DVYIRNKABAOVAB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)cc1
InChIKey: FJAJBWQRFQJRRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.42, ALogP 3.68, HBA 7, HBD 4, PSA 109.43, QED 0.52
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: OJAOTIBSXDOPDZ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 595.57, ALogP 5.88, HBA 5, HBD 1, PSA 74.77, QED 0.3
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GEOIPJJPOXRWSN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.9, ALogP 5.67, HBA 4, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6c(N7CCCCC7)cncc6[nH]5)c4c3)c2)C1
InChIKey: WNQXCXVGFXSXJG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.58, ALogP 5.39, HBA 6, HBD 2, PSA 89.62, QED 0.33
Compound (SMILES): Brc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: UFQXXDQICIOZAL-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 343.27, ALogP 4.14, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCN(C)c3cc(Cl)ccc32)CC1
InChIKey: KYXSSDCFALOZSR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.91, ALogP 3.85, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: WUPGEKBATJPINO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.5, ALogP 5.37, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)Nc5ccncc5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: YICZAFSZFVMHTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.91, ALogP 4.99, HBA 5, HBD 2, PSA 92.67, QED 0.4
Compound (SMILES): CN1CCc2c(sc(NC(=S)Nc3ccccc3)c2C(=O)OC(C)(C)C)C1
InChIKey: ZOVHNNACAPROLA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.57, ALogP 4.5, HBA 5, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc([C@@H](C)c2cc(-c3sc(C)nc3C)n[nH]2)cc1
InChIKey: ABGBHHDSOIOYML-SNVBAGLBSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.43, ALogP 4.31, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): C#CCN(C)CCCOc1ccc2c(c1)OCCC2=O
InChIKey: ZTBKPEXRXBOHSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 11414 nM (pChEMBL 4.940000057220459)
Descriptors: MW 273.33, ALogP 1.99, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1ccccc1
InChIKey: HYERVAPNBCDTON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.53, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.53
Compound (SMILES): CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: RQIIIUOZLYSBOY-RBUKOAKNSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.97, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)C(N)=O
InChIKey: VBGYJJWVQQNQDI-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 572.63, ALogP 1.44, HBA 11, HBD 4, PSA 176.51, QED 0.24
Compound (SMILES): CCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: WBTKSZBUMSSJPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 2.52, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CN1CCC(Nc2ccc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: KXHKYABQNOFEKV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.51, ALogP 3.26, HBA 7, HBD 3, PSA 103.76, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: XAXWAUYMIPGHTD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin)
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 559.87, ALogP 7.09, HBA 5, HBD 2, PSA 92.47, QED 0.2
Compound (SMILES): COCCOCCOCCOCCC(=O)NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
InChIKey: WBHDYRHQHHLKQI-VHEYPDKNSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1648.88
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21
InChIKey: ILAGXMMWKPUVGY-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.56, ALogP 2.74, HBA 8, HBD 2, PSA 122.37, QED 0.35
Compound (SMILES): N#Cc1c(N)ncnc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: WIEUUYBTVBTYNN-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 469.94, ALogP 4.01, HBA 8, HBD 1, PSA 113.72, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2Cl)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: VHLFDZJCTDWECH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.36, ALogP 5.65, HBA 7, HBD 2, PSA 83.79, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)OC1CCN(Cc2ccccc2)CC1
InChIKey: HGOQLBZCERINRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: AHBALGCZBPQHJG-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 569.64, ALogP 4.38, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): N#Cc1ccc2c(c1)N/C(=C\C(=O)c1ccccc1Cl)C(=O)N2
InChIKey: XQMNWMCDNKNJMB-NVNXTCNLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 323.74, ALogP 3.34, HBA 4, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): COC(=O)C(c1ccc(OC)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: NIVNXYKQISILRS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.45, ALogP 2.78, HBA 6, HBD 1, PSA 86.63, QED 0.66
Compound (SMILES): COc1ccc2nnn(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIKey: ZIDDEVMTDGRYBN-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.36, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: GFHJYPQZBBHOCC-UXHICEINSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.55, ALogP 2.57, HBA 6, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(F)cc1)c1ccc2ccccc2c1
InChIKey: SATYUJPMEVIREP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: JVLWRKBNCKWSET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 584.15, ALogP 7.04, HBA 6, HBD 3, PSA 89.18, QED 0.18
Compound (SMILES): O=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2CCc2ccccc21
InChIKey: VFEFRFUXSHOSQX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-SY5Y cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 442.56, ALogP 4.86, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: LCBVRBBLYFYDFF-MXQKUFFFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 5483.22
Compound (SMILES): COC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3OC(F)F)cc12)c1ccccc1
InChIKey: AQGKLCDIOIRFOM-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 410.42, ALogP 5.03, HBA 5, HBD 2, PSA 72.06, QED 0.43
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(N)=O)cc1)c1ccccc1
InChIKey: AOYJHXSNABYQMY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 386.5, ALogP 5.18, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YEJWIEPCSOSHIJ-WDGWKBJASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL-60 cells assessed as induction of cell differentiation of promyelocytes to monocytes after 4 days by NBT reduction assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.69, ALogP 6.92, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): Cc1cccc(C[C@@H](C)NC(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(NC(=O)CCl)c2C)C(=O)N3)c1
InChIKey: VHAGHRFIEBMQQZ-NXUSMQHESA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.02, ALogP 4.97, HBA 3, HBD 4, PSA 103.09, QED 0.27