lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C(N)=O)c(C(N)=O)c2-c2ccccc2)cc1C
InChIKey: RDTLQGGDVQNIJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 334.38, ALogP 2.35, HBA 4, HBD 2, PSA 104, QED 0.76
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(Br)ccc3nc21
InChIKey: UYWAHTTZGWQUAI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: YUUOVSLHZXGIKO-BXWFABGCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.54, ALogP 2.25, HBA 5, HBD 4, PSA 136.11, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)O
InChIKey: WINMLZWYPTWRES-ILXRZTDVSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 0.92, HBA 4, HBD 4, PSA 112.65, QED 0.54
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-BKUUIBJRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-O-tolylguanidine from sigma 2 receptor in rat liver membrane by competitive radioligand receptor binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(-n2c(C)nc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)cc1
InChIKey: WJSSCHPUSPPZEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.46, ALogP 5.43, HBA 5, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4(F)CC4)CC3)n2n1)C1CC1
InChIKey: GPAZYJJBCFIHMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.44, ALogP 2.72, HBA 5, HBD 2, PSA 88.39, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2C[C@@H]1[C@@H](N1CCCC1)C2
InChIKey: ZOMLWEGVNXSCIQ-FHLIZLRMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: UDFJXRJYAZANFF-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of full length human recombinant PRMT7 extracted from Sf9 cells using biotinylated 3H-SAM as substrate incubated for 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: PWOJZVLZASVBIJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.44, ALogP 3.02, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CC(C)c1ccc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KNTXXLCLNJBCPL-DDKZFYNRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 480.59, ALogP 3.76, HBA 8, HBD 3, PSA 97.64, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PXGJPRXHBFMPLD-KMMHDYCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane
Measurement: Ki = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 460.57, ALogP 3.97, HBA 5, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCNCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BWTACGWTTZICOC-KUWYHPFGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 33620 nM (pChEMBL 4.46999979019165)
Descriptors: MW 568.84, ALogP 7.14, HBA 4, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): COc1ccc(-c2cn3ccc(N)cc3n2)cc1
InChIKey: FXWMMUZUQHEUGR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 239.28, ALogP 2.59, HBA 4, HBD 1, PSA 52.55, QED 0.75
Compound (SMILES): COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: OSLNUEYHTRRWEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.53, ALogP 2.67, HBA 7, HBD 2, PSA 121.88, QED 0.72
Compound (SMILES): CCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJRCXGHCPCPVQL-ZKYLREPOSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 3373
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.66, ALogP 4.41, HBA 12, HBD 2, PSA 165.47, QED 0.14
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccncn4)cc3)c2c1
InChIKey: IMAVBGNRTBOZAZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 360.33, ALogP 3.24, HBA 6, HBD 2, PSA 118.21, QED 0.57
Compound (SMILES): O=C(COc1ccc(CCc2ccccc2)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: YRWJEVUHKGNJHE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 457.62, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2NC(=O)C3CC=CCC3C2=O)cc1
InChIKey: ORVCVMNTNZCNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 349.37, ALogP -0.07, HBA 5, HBD 2, PSA 126.64, QED 0.57
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: STTRGQJCPTZPBM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 603.12, ALogP 6.78, HBA 7, HBD 3, PSA 86.72, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[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@H](CCCCN)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](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)C(C)(C)NC(=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)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BGYSLTFUCVTLKC-KMMJXFMGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 4872.4
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(Cl)cc4)cc23)cc(OC)c1
InChIKey: LHNGYBCRWZUKJD-ONEGZZNKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.9, ALogP 7.05, HBA 5, HBD 0, PSA 61.81, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BEIZTBQXXSYKEO-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1120.45
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(n5cccn5)CC4)cc3)n2)cc1
InChIKey: JFSZGTXFEWOOQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.56, ALogP 4.18, HBA 8, HBD 2, PSA 111.76, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-CMYDWJSCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OVSQQEPLIMXLFJ-LWYBVUOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 741.89, ALogP 1.09, HBA 8, HBD 6, PSA 215.05, QED 0.1
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1F
InChIKey: NKTZDNHYVJSOOU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 3.37, HBA 7, HBD 1, PSA 87.38, QED 0.37
Compound (SMILES): CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1
InChIKey: HXIYHNFNCGXLAU-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His-6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells measured after 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): COc1cc(OCC2CCCCC2)ccc1C(N)=O
InChIKey: AELPJNFNRYUNNH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.34, ALogP 2.75, HBA 3, HBD 1, PSA 61.55, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BPMHYYFFJULORH-FMBCIXMWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 803.02, ALogP 4.1, HBA 7, HBD 5, PSA 171.96, QED 0.09
Compound (SMILES): CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)ncc12
InChIKey: RHTSOOOZJCGDLW-VGSWGCGISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 3.63, HBA 8, HBD 3, PSA 99.09, QED 0.57
Compound (SMILES): O=C(COc1ccc(CNCCc2c[nH]c3ccccc23)c(F)c1)NO
InChIKey: XKIAQVQAMMVHRV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 357.39, ALogP 2.52, HBA 4, HBD 4, PSA 86.38, QED 0.28
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCF)c2=O)CC1
InChIKey: HFVJPUISFOQVMX-RHNCMZPLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.32, HBA 5, HBD 1, PSA 77.13, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc2ncccc2c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: SRLZNASKQAPYDX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.47, ALogP 6.82, HBA 8, HBD 2, PSA 107.37, QED 0.19
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCC(NCc2ccc(OCC(=O)NO)cc2F)CC1
InChIKey: JWLYQKTWAMWCIV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 423.49, ALogP 4.23, HBA 4, HBD 4, PSA 86.38, QED 0.34
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@H]2C1
InChIKey: HRCJTOKNGFIMKE-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 17784 nM (pChEMBL 4.75)
Descriptors: MW 460.93, ALogP 3.73, HBA 6, HBD 1, PSA 87.24, QED 0.46
Compound (SMILES): Nc1ncc(-c2cn(CCCCCCCC(=O)NO)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: ARNWAZWTNBJSJI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 431.5, ALogP 0.97, HBA 10, HBD 3, PSA 148.49, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3F)nc3[nH]ncc23)n[nH]1
InChIKey: ZNXHSLJBVPFPJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 389.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.35, ALogP 2.88, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccccc1N3
InChIKey: LBFPWKBEHKHVHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.38, ALogP 3.17, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): C=C(C)c1ccc(OC(C)C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1
InChIKey: TVJXUCIJZAVROI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 100.53 nM (pChEMBL 7)
Descriptors: MW 825.92, ALogP 5.31, HBA 10, HBD 5, PSA 200.8, QED 0.07
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12
InChIKey: DVVKUBXTOUPLCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3
InChIKey: YHAGFQQXUBFFNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.44, ALogP 4.06, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(F)c2)CC1
InChIKey: WTWKYXMIQHETEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 472.46, ALogP 4.11, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(F)c5)CC4)cnn3c2C)cc1
InChIKey: NCBCONYKQSZFTJ-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 457.55, ALogP 4.35, HBA 5, HBD 0, PSA 53.74, QED 0.46
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(C(N)=O)c1
InChIKey: OXHAWERSRDFGFT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 368.44, ALogP 4.52, HBA 3, HBD 2, PSA 84.66, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZVRMYEBTTBZSJJ-PRKMUNIXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 960.15, ALogP -0.52, HBA 12, HBD 9, PSA 335.46, QED 0.05
Compound (SMILES): COc1cc(S)c(/N=N/c2ccc(C#N)c(C#N)c2)cc1OC
InChIKey: VDQVKUIRVGKTKH-FMQUCBEESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.37, ALogP 4.15, HBA 7, HBD 1, PSA 90.76, QED 0.68
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC3=C(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)C(=O)NC3=O
InChIKey: KXWAHHUIDLURNT-KHKKPXNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2150.45
Compound (SMILES): CC(C)c1nn(C)c2c(NCc3ccccc3)nncc12
InChIKey: RTXJIGVSRMLIKP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 281.36, ALogP 3.1, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CF)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: FFAHBYZNEUEUEX-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 516.44, ALogP 7.43, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): O=C(O)Cc1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: XGKJALQUHAMQNR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 430.96, ALogP 5.26, HBA 5, HBD 1, PSA 62.66, QED 0.55
Compound (SMILES): CCN(CC)Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: FRJVBTKGXGSSHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.54, ALogP 5.09, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): Cc1cc(N(C)C(=O)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1
InChIKey: ZQGQUGXMJWGULW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.32, ALogP 5.05, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: HRZYLPQHKKKITC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(C4CCOCC4)nnn23)cc1
InChIKey: WVOMRXYICBJJCT-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.42, ALogP 2.27, HBA 6, HBD 0, PSA 52.41, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1
InChIKey: HBQISKIXXNULAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.43, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: LPAWSFKXOLPTPM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): O=C1CCCC[C@H]1[C@@H](Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: SVTUHLGFKFJWQM-AUUYWEPGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 348.27, ALogP 5.91, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-MOUTVQLLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): CN(C)c1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@@]4(C)c2cccc(N(C)C)c2)c1
InChIKey: RCFLTVBXTXMLIM-LSBAASHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.53, ALogP 3.32, HBA 6, HBD 0, PSA 37.41, QED 0.77
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCC(=O)N1CCNCC1
InChIKey: BEIYISFOWXNDHI-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.46, ALogP 2.16, HBA 6, HBD 3, PSA 95.06, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(C)nc(SC)n4C)ccn3)cc2)c1
InChIKey: DPQFXORGMUHXNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1952 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.61, ALogP 5.63, HBA 7, HBD 3, PSA 100.94, QED 0.21
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: DVIVDEKKHMYZGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 563.7, ALogP 6.8, HBA 6, HBD 2, PSA 94.82, QED 0.1
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cccnc32)cc1
InChIKey: VBPDOLGPLMMJIB-NRFANRHFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.46, ALogP 3.41, HBA 4, HBD 2, PSA 98.12, QED 0.65
Compound (SMILES): Cc1nc2cc(NC(=O)CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: HFDHVDIXYSXIRN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 769.79, ALogP 3.53, HBA 11, HBD 5, PSA 218.13, QED 0.05
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: AZZRDMGOVWJYKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: XEAIWRMIAAXOOB-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1196.5
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4ccc(F)c(Oc5ccccc5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: BUYWAJJBZATCPR-TWFWRPKGSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human ST6Gal I incubated for 1 hrs in the presence of CMP-Neu5Ac as donor and LacNAc as acceptor by luminescence based CMP-Glo assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 605.47, ALogP 0.62, HBA 12, HBD 5, PSA 211.25, QED 0.16
Compound (SMILES): S=c1cc(CC2CCCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: YDJJCVMHTGJPTQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human whole blood assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by HTRF assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.57, ALogP 4.62, HBA 6, HBD 2, PSA 67.24, QED 0.6
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: ROJVYPXXVVCPGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCNC2=O
InChIKey: VWWRBLRICBRUKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: CNDONGXFTYKMLH-RWVXDOGGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1256.25
Compound (SMILES): Cc1c(CC[S+]([O-])CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: PVRWUOUSDVERHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 431.58, ALogP 3.14, HBA 5, HBD 1, PSA 82.36, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: ZUQIFHLBPBLRRM-QPJJXVBHSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST-tagged beta-Catenin/human His-tagged N-terminal biotinylated TCF4 (8 to 53 residues) protein-protein interaction by AlphaScreen assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.57, ALogP 2.36, HBA 4, HBD 2, PSA 78.67, QED 0.73
Compound (SMILES): O=C1NCCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc21
InChIKey: RONAHISFEVHOEE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.46, ALogP 2.12, HBA 7, HBD 3, PSA 95.07, QED 0.6
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: OFCCVBPPOOJZNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 580.95, ALogP 7.14, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5[nH]ncc5n4)CC3)cc2[nH]c1=O
InChIKey: QJULBGPNAODEGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc5[nH]ccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: KIUQGEQZQMVVEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 392.44, ALogP 6.17, HBA 3, HBD 1, PSA 46.5, QED 0.38
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: WTVFZRPRTQTPHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.61, ALogP 4.76, HBA 6, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): Nc1nc(NC2CCN(C3CCCN(Cc4ccccc4)C3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: DCNWRYIFSYUHCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor transfected in CHO cell membranes and measured by AlphaScreencAMP assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.65, ALogP 4.47, HBA 9, HBD 2, PSA 96.34, QED 0.41
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: ZODICFXFVWCCEB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of di-arylpropionitrile by luciferase reporter gene assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 572.05, ALogP 8.42, HBA 5, HBD 1, PSA 50.38, QED 0.19
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: HIQQQFUGTZHBFJ-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 428.4, ALogP 5.91, HBA 6, HBD 1, PSA 115.7, QED 0.22
Compound (SMILES): COc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNFOTRBMKLHQAQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5nc(C(F)(F)F)[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: IRUQIRGVTCDGBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.46, ALogP 3.1, HBA 6, HBD 2, PSA 93.8, QED 0.49
Compound (SMILES): CCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: XYUYDYYDXPHTQU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 332.47, ALogP 2.57, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCCN4CCOCC4)cc3n2)c(OC)c1
InChIKey: FADLEZWSDYWOHB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.49, ALogP 3.15, HBA 7, HBD 1, PSA 60.26, QED 0.59
Compound (SMILES): c1ccc2c(-c3ccc4n[se]nc4c3)c[nH]c2c1
InChIKey: TWAZFNIRSNDUNZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: OGQDNGLKSDCLQV-OZFDHOBGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2622.09
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2CN2CCC2)c2cc[nH]c12
InChIKey: PTRHSKPBSBCCJO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 326.43, ALogP 2.64, HBA 4, HBD 2, PSA 56.82, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PUELGZQCDVYIIV-QVKLTZRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 618.69, ALogP -0.47, HBA 8, HBD 8, PSA 225.97, QED 0.11
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CC[C@H](N(C)C)CC1
InChIKey: HKVDGHORAFFDCH-IYARVYRRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.42, ALogP 6.62, HBA 5, HBD 1, PSA 54.18, QED 0.37
Compound (SMILES): COc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: KJGCIPUFCNTHLB-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.18
Compound (SMILES): CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(C4CCCC4)CC3)c2)C1
InChIKey: XNPKGZXYOLQKNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.64, ALogP 4.38, HBA 5, HBD 0, PSA 39.26, QED 0.66
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C(C)(C)C)C4)ncnc3s2)cnc1OC
InChIKey: CHDZLQMUBHSKHA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.56, ALogP 3.83, HBA 8, HBD 1, PSA 89.47, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: PPLPLBVUEJOBPI-QZCIJFHVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1031.16
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(OCc2ccccc2)cc1
InChIKey: VXWHBSKDVGKARU-BHSUFKTOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 621.73, ALogP 2.86, HBA 9, HBD 5, PSA 169.44, QED 0.14