lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: PIRNNDWBWNIVRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 175.9 nM (pChEMBL 6.75)
Descriptors: MW 616.1, ALogP 5.37, HBA 10, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1
InChIKey: KVHGAEBTDZLAAL-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.55, ALogP 4.48, HBA 10, HBD 2, PSA 142, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccccc3)c2-c2ccccc2)cc1
InChIKey: JOXKVYXJXOROKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.49, ALogP 3.83, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N4C[C@H](O)C[C@H]4CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: FMKOSDIRKNHCII-RAUXBKROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.51, ALogP 1.65, HBA 6, HBD 2, PSA 62.54, QED 0.83
Compound (SMILES): Cc1cc(C(=O)NC[C@@H](N)C(=O)O)sc1-c1ccccc1Br
InChIKey: JAUMVYNYQDLYFS-LLVKDONJSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.27, ALogP 2.63, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CNHYGFDIGRVRTH-KVSWJAHQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 826.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 527.98, ALogP 5.06, HBA 5, HBD 2, PSA 101.62, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: FANCDQDOGRZOFP-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 431.86, ALogP 4.3, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Binding affinity to full length GFP tagged CDK6/cyclin D3 (unknown origin) overexpressed in HEK293T cells assessed as dissociation constant by MST analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CCC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)C2)c1C
InChIKey: UVNAQQPABKPMPH-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3sc(C#N)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: RGDROOXSGYKNIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.31, ALogP 3.47, HBA 6, HBD 0, PSA 78.99, QED 0.58
Compound (SMILES): C#CCOc1cccccc1=O
InChIKey: VIMQVALCJUNZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP 1.06, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(C(=O)/C=C/c3cc(Br)ccc3F)cc2)CC1
InChIKey: SSPUPPCXLFOKRQ-RUDMXATFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.3, ALogP 4.24, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)cc2)n1
InChIKey: LDLZTNUSKSRIKS-VWLOTQADSA-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 beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 598.73, ALogP 5.01, HBA 10, HBD 1, PSA 107.53, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KDQXOHXACSOJEE-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 424.48, ALogP 3.83, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc2[nH]c(Br)c(CCN(C)C)c12
InChIKey: OQDRBVIXIUAXCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 67.69 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.21, ALogP 2.96, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: MKECNLUARPRKKI-TZRPNGNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cc(F)ccc4o3)CC2)cc1
InChIKey: SCTQJXIPZXVPMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 738.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.53, ALogP 3.77, HBA 5, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): CC(C)(Oc1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
InChIKey: OFPSCUYOMOKDCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.4, ALogP 4.39, HBA 3, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCOC(C)(C)C5)c4n3)cc2)CC1
InChIKey: WLXYYFPUHLMIPJ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.64, ALogP 4.91, HBA 7, HBD 1, PSA 58.45, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: XBFRMFRIQGETMR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.84, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): O=c1c(NCCc2ccc(F)cc2F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: HZKFXCYOHGRGBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.76, ALogP 3.61, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Nc1ccc(F)cc1
InChIKey: IUQKDKFEPOCKFE-BJMVGYQFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.37, ALogP 3.63, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: KVYJABKVKUTYLH-CXACOAFGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: MGZWPQMXDHDNNT-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.44, ALogP 1.8, HBA 8, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): Cc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: GSCMXDMDAVSJGU-GNXQHMNLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.51, ALogP 2.91, HBA 7, HBD 4, PSA 104.1, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)NC(SCCCSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)n2-c2ccc(Cl)c(Cl)c2)=NC1c1ccc(Cl)cc1
InChIKey: IFFNXAGFWIBYAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate by fluorometric method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 817.1, ALogP 11.65, HBA 9, HBD 2, PSA 84.2, QED 0.1
Compound (SMILES): COc1ccc(-c2ccc3ccc(OCCCCCC(=O)NO)cc3n2)cc1I
InChIKey: DDHBRLPXBSIOEC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorometric assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 506.34, ALogP 4.96, HBA 5, HBD 2, PSA 80.68, QED 0.19
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(OC(C)(C)C)cc3)s2)ccc1OCC(=O)O
InChIKey: KQNCKLYLQYEEHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey CV-1 cells using fluorescein-TRAP220/DRIP-2 peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.58, ALogP 5.45, HBA 7, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)OCC(C)C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IMGMCLOSSDDDDA-LIVFIWEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 598.74, ALogP 5.78, HBA 7, HBD 1, PSA 86.33, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CUSADZJTBLAVNG-DCHHJFKFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
Compound (SMILES): CCc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: DNRQEQIMNNTGGF-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 1 (67 to 200 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 29.35 nM (pChEMBL 7.53000020980835)
Descriptors: MW 484.61, ALogP 4.99, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)ccc1Cl
InChIKey: ZMCCJBZQTVFCER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Br)cc3F)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CVDAXHGZPXXJKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 560.41, ALogP 4.74, HBA 6, HBD 3, PSA 128.34, QED 0.31
Compound (SMILES): COc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1
InChIKey: SMSJZMLYKAVJSR-FZMZJTMJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 377.37, ALogP 2.8, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): CCc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: DRNMVUQKFQVVHB-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.54, ALogP 3.36, HBA 7, HBD 4, PSA 94.99, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1OC
InChIKey: BWUVRFIQLNQAMO-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of Caspase-2 (unknown origin) by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 3.49, HBA 6, HBD 1, PSA 89.87, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc(OC)c1OC
InChIKey: RLZDEBRTKMVTHD-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.49, ALogP 3.69, HBA 8, HBD 1, PSA 95.04, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: QOKKDKNMZGDVHI-DHZHZOJOSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.92, ALogP 5.07, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(C(F)(F)F)c1
InChIKey: UGITVYPQGLPPQG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.43, ALogP 4.02, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)CCl)c3)n2)cn1
InChIKey: PWOZDVFDDDVXCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.25, ALogP 3.53, HBA 7, HBD 3, PSA 96.76, QED 0.56
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)s1)CO2
InChIKey: YUIFYZGDBVNZFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.46, ALogP 3.59, HBA 5, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCCNC(=N)N)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HMGFMXSGOIKVJA-LJDVJVEBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 790.1, ALogP 3.33, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: XSJRZSVAMQBQHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.82, ALogP 3.48, HBA 7, HBD 3, PSA 96.76, QED 0.58
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alphaVbeta5 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): CN(C)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: GFJXJGZDTQGVRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.85, ALogP 3.4, HBA 5, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CC(C)N(CCc1c(Br)[nH]c2ccccc12)C(C)C
InChIKey: GKZJVSCYINFGEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 45.21 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.28, ALogP 4.59, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccccc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWADANURJJDILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(C)c(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HONJQSQOHDFHIR-UMQNPBTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 630.78, ALogP 6.45, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C#N)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: OXZBUTGXMQPWII-VULFUBBASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 459.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.51, ALogP 1.62, HBA 11, HBD 1, PSA 166.96, QED 0.31
Compound (SMILES): Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1
InChIKey: OYUCEQFRNJABJW-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.93, ALogP 3.32, HBA 10, HBD 1, PSA 117.39, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: VHVORGQOUOILSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L mutant expressed in human PC-3 cells co-expressing ARR2PB-luc by Dual-Luciferase reporter assay
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: AHASZNFGKFRVOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human CHK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 2.6, HBA 10, HBD 2, PSA 110.33, QED 0.38
Compound (SMILES): COc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: UYAVSNOGYWABKL-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT1AR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.41
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: KNWNPZDEIIKBQN-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 571.61, ALogP 4.5, HBA 9, HBD 1, PSA 115.77, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4F)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GLGATRQBEFEOKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 567.46, ALogP 6.8, HBA 7, HBD 1, PSA 68.74, QED 0.25
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(F)F)c4)CC3)C2)C1
InChIKey: PZONTIOFLBZAIH-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 478.52, ALogP 3.61, HBA 7, HBD 0, PSA 66.73, QED 0.65
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1c(F)cc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: YWJXSGWTOQPDJC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC8 (1 to 377 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 80 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 3613 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.46, ALogP 2.35, HBA 5, HBD 2, PSA 76.12, QED 0.58
Compound (SMILES): COC1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: RRHRZHXXCQUTJH-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 647.66, ALogP 7.97, HBA 7, HBD 2, PSA 75.44, QED 0.2
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc6cnn(CC(F)F)c6c5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: CURPUJHDCSZNLC-QHCPKHFHSA-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 beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 622.7, ALogP 5.23, HBA 10, HBD 1, PSA 107.53, QED 0.21
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NAOAWKYONFMOSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)N3CCOCC3)cc12
InChIKey: LTOFKFIBBXDERO-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.56, ALogP 1.62, HBA 6, HBD 4, PSA 132.99, QED 0.22
Compound (SMILES): COc1cccc(CCOc2ccc3[nH]cc(CCNC(=O)C(CCC(C)C)C(=O)NO)c3c2)c1
InChIKey: PJRACQIHEFFIHK-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.59, ALogP 4.01, HBA 5, HBD 4, PSA 112.68, QED 0.17
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as reduction in SDMA level incubated for 24 hrs by in-cell western assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): CN1CCC(c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: NANNOOWDAMXBAV-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.41, ALogP 5.05, HBA 6, HBD 3, PSA 73.31, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: XWWJBYTUKGIAIL-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.51, ALogP 3.57, HBA 4, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): CN1CCC(c2cnc(Nc3cccc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XRBVTYPGAOYVLW-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.97, ALogP 4.4, HBA 6, HBD 3, PSA 73.31, QED 0.67
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: FVICRBSEYSHKFY-JYQNNKODSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12D mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 811.07, ALogP 5.61, HBA 12, HBD 2, PSA 134.16, QED 0.23
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: ACBLXJAGDZGQPR-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 448.53, ALogP 1.8, HBA 8, HBD 2, PSA 119.39, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)C1CC(F)(F)C1
InChIKey: INFXTIWUPWDDQY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 469.41, ALogP 3.2, HBA 6, HBD 3, PSA 105.54, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: ZNOMGTHSYYQTTN-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.37, ALogP 1.57, HBA 5, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIKey: HIYFNKDBDNYHMO-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)[C@@H](CC(=O)COC2CC(C)CCC2C(C)C)Cc2ccccc2)C(N)=O)cc1
InChIKey: MJYPQMFZALMZMK-VEULNRFTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 897.01, ALogP 6.37, HBA 7, HBD 6, PSA 214.22, QED 0.04
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)CCN3)c1
InChIKey: ZCCRWSSQMXMLJV-GORDUTHDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Non-competitive inhibition of xanthine oxidase (unknown origin) assessed as inhibition constant using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.759 nM (pChEMBL 9.119999885559082)
Descriptors: MW 309.32, ALogP 2.95, HBA 4, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2cc(N3CCC4(CC3)OCCO4)nc3cccc1c23
InChIKey: WRRCVQZTYRSVQE-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 by cell based assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.42, ALogP 3.79, HBA 5, HBD 0, PSA 51.66, QED 0.51
Compound (SMILES): CCCc1cc(=O)n(C)c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: VFHBSRMHKFRAHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 385.49, ALogP 2.98, HBA 6, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: KEYFXDJZBBNKLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 572.57, ALogP 3.69, HBA 8, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1
InChIKey: YZRHQNXMUZBFOG-KYDWWNIQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using dextrometorphan as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.57, ALogP 3.26, HBA 8, HBD 1, PSA 119.04, QED 0.47
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(F)ccc2OC1
InChIKey: WLDWMZLKNRAUBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)cc1
InChIKey: DHPUDSWFBQWYLE-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.95, ALogP 5.12, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): NC1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIKey: DETJIEYUMKAIAQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in NR1H2 knockout human Hep3B cells co-transfected with LXRE-GFP measured after 48 hrs by LSRFortessa cell analyzer
Measurement: EC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 452.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.67, QED 0.55
Compound (SMILES): Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc([S@](C)(=N)=O)c1
InChIKey: IIJWTXGHWFZLBF-JGCGQSQUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.44, ALogP 5.63, HBA 5, HBD 2, PSA 92.14, QED 0.48
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2F)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: IENLYKHXDNQGPU-DHRITJCHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 449.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4C(C)=O)c3)c2n1
InChIKey: GCKUMINHFWWDCH-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK3 (781 to end residues) extracted from baculovirus infected in Sf9 cells using Poly(4:1 Glu, Tyr) as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 491.58, ALogP 3.79, HBA 9, HBD 2, PSA 114.27, QED 0.42
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extract using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): CC[C@H](C)[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(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)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)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: UWLOMVRMPGPFAL-BDKUGTEVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 2% HSA by luciferase based assay
Measurement: EC50 = 0.06095 nM (pChEMBL 10.220000267028809)
Descriptors: MW 3398.75
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCCC(=O)N2
InChIKey: WROJYZZRNSUILH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 158.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.67, ALogP 5.36, HBA 8, HBD 2, PSA 87.55, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CC3)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: VPCWMOIIHNWVCH-AYWVHJORSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome incubated for 5 min in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.66, ALogP 2.25, HBA 6, HBD 2, PSA 117.33, QED 0.49
Compound (SMILES): CCC(c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-ProPhe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: NUKZOOHWBUYIJB-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.83, ALogP 2.65, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O=C(Nc1ccc[n+]([O-])c1)c1cc(C(F)(F)F)cnc1Oc1ccc(F)cc1Cl
InChIKey: FHIVSCLBJAYWFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.74, ALogP 4.57, HBA 4, HBD 1, PSA 78.16, QED 0.38
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cc(Cl)ccc1F
InChIKey: OJAPNUGGOIOEPD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)[C@H]1O
InChIKey: YTBBBLPULRFTLS-IFLJBQAJSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 521.51, ALogP 0.28, HBA 12, HBD 4, PSA 199.17, QED 0.23
Compound (SMILES): CN1CCN(CCN2C(=N)N([C@@H](CCCNC(=N)N)CN3C(=N)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)CC1
InChIKey: LDPBFJQWPCDJSC-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 633.85, ALogP 0.89, HBA 7, HBD 8, PSA 178.29, QED 0.08
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CNCCN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: RANFDZQNIHLBEW-RVXBPJEXSA-N
Target: Tumor necrosis factor receptor superfamily member 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P20333
Assay: Binding affinity to C-terminal Avi-tagged human TNFR2 extracted from Sf21 baculovirus expression system assessed as dissociation constant incubated for 20 hrs in presence of ATP by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2068.71