lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)cc2N1Cc1ccccc1
InChIKey: POPKLEHHMWALKP-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCS(=O)(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: IPNXWVGUWKZJCP-LOYHVIPDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 681.02, ALogP 6.74, HBA 9, HBD 3, PSA 162.09, QED 0.04
Compound (SMILES): C[C@]12CCC(=O)c3c1c(nn3Cc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BXNNFPHCTNPRQD-SYEHWYHSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 341.98 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.54, ALogP 4.73, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: YFBVTQPLNGXHRZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.73, ALogP 3.67, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(NCc5ccccc5)c4)n3)cc2C(F)(F)F)CC1
InChIKey: MIUQVPPSFVVYCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 519.58, ALogP 5.66, HBA 7, HBD 2, PSA 69.21, QED 0.33
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(Br)cc1F
InChIKey: OKEXKPYNTARWRJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.28, ALogP 5.5, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: OGARAQZJFVUHBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.57, ALogP 5.89, HBA 7, HBD 1, PSA 68.74, QED 0.34
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(NC(=O)c2noc(=O)[nH]2)cc1Cl
InChIKey: RVJFOIOENWBYDP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 448.27, ALogP 3.61, HBA 7, HBD 2, PSA 114.92, QED 0.5
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1)N[C@H]1CCOC1=O
InChIKey: PBOZWWBQXZKEQL-YMRVXXMPSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 433.29, ALogP 3.73, HBA 5, HBD 2, PSA 84.5, QED 0.4
Compound (SMILES): CCCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: PTTCNKLSKORNQA-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 30640 nM (pChEMBL 4.510000228881836)
Descriptors: MW 348.85, ALogP 3.07, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc3c(NC(=O)c4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: OEHRHGGIMSIMAL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.48, ALogP 5.27, HBA 4, HBD 2, PSA 84.22, QED 0.48
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1Cl
InChIKey: PATVIGDEBPZBCP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.77, ALogP 4.58, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCCC4)cc3)c2cc1C(N)=O
InChIKey: IBIDUIHMIXEQCQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.56, ALogP 4.24, HBA 8, HBD 2, PSA 124.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4C)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: MHPDPHAXJOKBOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.6, ALogP 6.2, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): CC(=O)Oc1cc2oc(-c3ccc(F)cc3)cc2cc1-c1c[se]nn1
InChIKey: LHKFEOLLTSZNBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.26
Compound (SMILES): CN(C)Cc1[nH]nnc1CN1CCO[C@@]2(CC[C@@H](c3ccccc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIKey: RHLFRQYCXXEYMH-JSRBVGTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.57, ALogP 4.89, HBA 6, HBD 1, PSA 66.51, QED 0.46
Compound (SMILES): Cc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cc(F)cc(F)c3)CC1)CCC2
InChIKey: TVSDIXMZHFZVGK-JYFHCDHNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 526.67, ALogP 4.96, HBA 5, HBD 1, PSA 61.6, QED 0.55
Compound (SMILES): COC1=C(OC)C(=O)C(Nc2ccccc2)=C(C)C1=O
InChIKey: YPWAHGNYEIVZIL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 273.29, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccnc4[nH]ccc34)n2)c1
InChIKey: UFCPJRZBBVZPPC-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 471.61, ALogP 3.9, HBA 7, HBD 4, PSA 99.78, QED 0.27
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCOCC2)cc1
InChIKey: QUHBBQJQZFDBSN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 483.66, ALogP 3.76, HBA 8, HBD 2, PSA 102.6, QED 0.31
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: WMRGREXQHLOXEC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.47, ALogP 2.89, HBA 7, HBD 2, PSA 99.36, QED 0.52
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(S(F)(F)(F)(F)F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: CTCNVMYZMOAOLR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 544.55, ALogP 5.78, HBA 7, HBD 2, PSA 106.26, QED 0.33
Compound (SMILES): C/C(=N\OCc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: LIHOSYXAHRTWNP-MHDJOFBISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 585.87, ALogP 8.4, HBA 6, HBD 1, PSA 94.15, QED 0.15
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AVWDJSXSWJBVBP-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1-c1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: GCVOEGCCIQTIEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 557.68, ALogP 7.18, HBA 6, HBD 1, PSA 73.22, QED 0.22
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(F)cc1
InChIKey: DCMYHQMCRQKYSM-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 30 secs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 307.28, ALogP 1.22, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(F)ccc3c2C)CC1
InChIKey: UUUYRVCLKPQFQP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.45, ALogP 2.91, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2cc(N3CCC3)ncc2c1
InChIKey: OZJANJJJUOPTTL-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.35, ALogP 0.46, HBA 5, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CCNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIKey: SBNFPAABYCYHAL-ZDUSSCGKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.27, ALogP 2.58, HBA 3, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CN(C)CCCNC1CS(=O)(=O)c2cc(NC(=O)c3cnc(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: BKBKTPNBWVKIQI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 572.56, ALogP 4.62, HBA 9, HBD 2, PSA 104.29, QED 0.36
Compound (SMILES): CC1(C)COc2ccc(F)cc2CN(C2CC2)c2ccc3ncc(n3n2)C(=O)N1
InChIKey: AWKLYKATURCYRK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.44, ALogP 2.94, HBA 6, HBD 1, PSA 71.76, QED 0.69
Compound (SMILES): CCCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: LRKBTRNJFNIXMH-YSOVCADESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.59, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1ccccc1CCc1cccc(C(=O)O)c1
InChIKey: WCMYXWYGZLAKGE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.47, ALogP 4.42, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): Cc1cc(N)nc(C)c1CNc1ncnc2nc(Cc3ccc4ncc(C(F)(F)F)cc4c3)[nH]c12
InChIKey: HKOAPLNESWWJTL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.48, ALogP 4.72, HBA 7, HBD 3, PSA 118.29, QED 0.33
Compound (SMILES): C=C[C@@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VEAUNWQYYMXIRB-XSHSDMCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Bos taurus
UniProt: P49884
Assay: Displacement of [3H]-17beta-estradiol from bovine uterine estrogen receptor by competitive binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 252.31, ALogP 4.08, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(N(C)C)cc3)cc(-c3nnc(N)s3)c2c1
InChIKey: YVZVLBSHJGSXFL-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.51, ALogP 4.88, HBA 6, HBD 1, PSA 67.93, QED 0.54
Compound (SMILES): CC1CCN(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)CC1
InChIKey: IYFJBRFRYIEECW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 380.55, ALogP 3.36, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2cn(C)c3ccccc23)n1
InChIKey: JWXHBFDMXKXVLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 548.65, ALogP 5.36, HBA 9, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): CCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: HWQOWTXQUXWSTE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 504.66, ALogP 4.23, HBA 9, HBD 1, PSA 91.54, QED 0.42
Compound (SMILES): COc1cccc(Cc2cc(C)nn([C@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-OAHLLOKOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR1 stably transfected in Flp-In-CHO cells assessed as increase in intracellular calcium mobilization incubated for 1 hr by Fluo-4 AM dye based fluorescence plate reader assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCNCc1ccc(CC(=O)OC)cc1
InChIKey: XIQQEASYCSFTBJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.59, ALogP 4.4, HBA 7, HBD 2, PSA 95.06, QED 0.25
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](C(=O)O)C1)[C@@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: YVDLNPCTVICUIF-PXAQALGRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at His tagged RORgammat (unknown origin) incubated for 20 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.55, ALogP 3.63, HBA 5, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](CCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JHFBVLJSTCEBFF-IKCDGGAZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 579.43 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.55, ALogP 5.72, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(NC4CCOCC4)c4nc(CC#N)ccc4n3)cn2)CC1
InChIKey: PXKZURRELPODKZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.56, ALogP 2.81, HBA 10, HBD 2, PSA 133.88, QED 0.55
Compound (SMILES): N#Cc1cnn2c(=O)c([N+](=O)[O-])n[nH]c12.[NaH]
InChIKey: GSIKYQYUYPXBQS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 61090 nM (pChEMBL 4.210000038146973)
Descriptors: MW 206.12, ALogP -0.8, HBA 7, HBD 1, PSA 129.98, QED 0.48
Compound (SMILES): CO[C@@H]1[C@H](N(C)c2ncc(-c3ccccc3)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XUCCVAFAESJPGA-IQVIPIPHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCB (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 607.71, ALogP 7.38, HBA 7, HBD 1, PSA 77.46, QED 0.23
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCCCl)cc(=O)oc2[nH]1
InChIKey: SAJIQNNNWCCCRQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at FFA2 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.67, ALogP 0.73, HBA 4, HBD 2, PSA 95.93, QED 0.63
Compound (SMILES): O=C(N1CCN(c2cc(Cl)ccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: RCVQVWMKUCHALV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.36, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCOC(=O)COc1cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)ccc1C
InChIKey: LHLCBCWYHWYLER-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 618.78, ALogP 4.37, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: NQRJFGWIXSYDRE-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate measured after 20 mins by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 434.45, ALogP 3.32, HBA 5, HBD 5, PSA 128.79, QED 0.29
Compound (SMILES): Cc1cc(C)n(CCC[C@H]2CO[C@@H](c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: BIZMDYNVJVLPPY-ZSQTZEJBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human THP-1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.56, ALogP 5.7, HBA 5, HBD 1, PSA 64.96, QED 0.4
Compound (SMILES): CC(O)(c1cc(C(=O)N2Cc3ccccc3C2)ccc1O)C(F)(F)F
InChIKey: LUPOPEPZJJCGQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 351.32, ALogP 3.32, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCF
InChIKey: QVUUDEJHYJOLHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.41, ALogP 3.08, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3I)C4=O)nn2)cc1
InChIKey: OLVMEDORIQWFPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 629.39, ALogP 2.68, HBA 9, HBD 1, PSA 154.55, QED 0.19
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(NC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c2)[nH]1
InChIKey: FAJOBNJTLWHURK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 780.86, ALogP 9.53, HBA 10, HBD 6, PSA 153.65, QED 0.05
Compound (SMILES): C[C@H](NC(=O)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1
InChIKey: IKOHLRMVSCTKRA-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 359.39, ALogP 2.6, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): CC(C)(N=[N+]=[N-])c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: XFJKWKSGZMUZSR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.37, ALogP 4.09, HBA 3, HBD 1, PSA 89.3, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: WLEZAWMTXUDFLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.95, ALogP 4.85, HBA 6, HBD 3, PSA 72.11, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)c2ccc(N3CCCC3)cc2)ccc1Cl
InChIKey: GNRQRVTTZAJDJB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.85, ALogP 2.82, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: DOVYBMLGVFODNY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM0
Assay: Inhibition of GLUT9 (unknown origin) transfected in HEK293 cells assessed as inhibition of uric acid-induced current by whole cell patch clamp analysis
Measurement: IC50 = 55960 nM (pChEMBL 4.25)
Descriptors: MW 626.58, ALogP 5.84, HBA 8, HBD 1, PSA 98.13, QED 0.18
Compound (SMILES): CCO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: QEFUQMCJIJWYKH-QPLSPKJVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 580.1, ALogP 5.92, HBA 5, HBD 3, PSA 109.58, QED 0.28
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1
InChIKey: FHNISROOMWHNPC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 389.42, ALogP 3.5, HBA 8, HBD 2, PSA 116.16, QED 0.5
Compound (SMILES): CC(=O)Oc1cc2oc(-c3ccccc3)cc2cc1-c1c[se]nn1
InChIKey: PAHJRIMTOOOJJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.26
Compound (SMILES): CCCc1c(F)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: NWEDEPCAYFMTQR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 536.68, ALogP 4.76, HBA 9, HBD 1, PSA 91.54, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1
InChIKey: MLILCMJFXVXZFP-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.53, ALogP 5.02, HBA 3, HBD 3, PSA 90.64, QED 0.54
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: XHMOHVXNYNSALF-WWLZMWGNSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 445.47, ALogP 1.42, HBA 9, HBD 2, PSA 142.22, QED 0.49
Compound (SMILES): Oc1cccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccc(Cl)cc4)nnc32)c1
InChIKey: BCPHVNNXROQIHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 447.84, ALogP 4.02, HBA 9, HBD 4, PSA 137.41, QED 0.3
Compound (SMILES): C=CCc1c(C)c(O)c(O)c(C=O)c1COCc1ccccc1
InChIKey: SLFOALGSOJEZHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 312.37, ALogP 3.66, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: HFDAIMFVLNAGCW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.34, ALogP 1.52, HBA 8, HBD 2, PSA 119.48, QED 0.69
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: XWEGYEWIWVWQNQ-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.32, ALogP 3.78, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): N=C1/C(=N\Nc2ccc(S(N)(=O)=O)cc2)C(N)=NN1c1ccccc1C(=O)O
InChIKey: RJWSPJVBYONZKN-NGOZOIBASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by colorimetric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.41, ALogP 0.57, HBA 8, HBD 5, PSA 187.32, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)o2)nc2ccc([N+](=O)[O-])cc12
InChIKey: OTHFCLLKVCBBOL-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.42, ALogP 6.56, HBA 6, HBD 1, PSA 115.7, QED 0.23
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: LGKGNSNLRIGZKH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells by DMR assay
Measurement: EC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 804.62
Compound (SMILES): O=C(O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1Cl
InChIKey: UBIMHAVFPIUOAR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.04, ALogP 4.64, HBA 7, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): CN1C(=O)COc2cc(Cn3c(=O)c4cncn4c4ccccc43)ccc21
InChIKey: YTBQKFMHGZGVAG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.37, ALogP 2.05, HBA 6, HBD 0, PSA 68.84, QED 0.55
Compound (SMILES): COc1c(F)cc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: GQNHQHGNTNCHJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.4, ALogP 3.11, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(O)cc2)c(C(F)(F)F)c1-c1ccc(O)cc1
InChIKey: DPXXYYBUAGZNMM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.31, ALogP 4.43, HBA 4, HBD 3, PSA 79.37, QED 0.64
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCO)cc1OC
InChIKey: ZLGRLNIJQGISLG-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.53, ALogP 1.62, HBA 8, HBD 5, PSA 125.55, QED 0.34
Compound (SMILES): O=C1N(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)CCN1c1cccnc1
InChIKey: DRMNJKORTHCIDQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.41, ALogP 3.43, HBA 4, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: ZWQMIASKBSCBFN-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.48, ALogP 4.22, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)c3)C2)O1
InChIKey: YTPBJIKJBISLLI-GDLZYMKVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 575, ALogP 4.08, HBA 8, HBD 2, PSA 118.45, QED 0.36
Compound (SMILES): O=C(Nc1cncc(-c2cccc(F)c2F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XPJQIGWYDMZIOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CN(C)CCCNc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: BTOCRVLBOSDZCL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 483.45, ALogP 5.01, HBA 8, HBD 2, PSA 83.04, QED 0.41
Compound (SMILES): COc1ccc2nc(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)sc2c1
InChIKey: CERJHNYLZCGEJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki > 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 367.39, ALogP 3.52, HBA 8, HBD 0, PSA 95.97, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)Oc2ccc(F)cc2)c(-c2cn(C)c3ccccc23)n1
InChIKey: SDHREFOYUVJXGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 566.64, ALogP 5.5, HBA 9, HBD 1, PSA 84.75, QED 0.2
Compound (SMILES): COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)ncc3Cl)c3ncn(C)c(=O)c23)c1F
InChIKey: DACSXUUNKIDBNZ-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 613.05, ALogP 2.18, HBA 11, HBD 3, PSA 160.84, QED 0.28
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1
InChIKey: GPKLWRHHVIBYEO-KMKOMSMNSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of human LC3B expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.05, ALogP 4.12, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1
InChIKey: RRVRCOUCMWEZPB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.05, ALogP 7.07, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=N\NC(=O)c1ccc2c(c1)OCO2
InChIKey: JTYYFVKWGVDSHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using benzylamine as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.73, ALogP 2.15, HBA 5, HBD 2, PSA 89.02, QED 0.82
Compound (SMILES): Nc1cc(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)c1
InChIKey: HGNFLZMFYXFVHC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.7, ALogP 4.07, HBA 5, HBD 5, PSA 74.14, QED 0.23
Compound (SMILES): Cc1ccccc1[Se]CC(C)N
InChIKey: HJCPDWWNSOGADD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 228.2
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3NC(C)=O)c2C)c1
InChIKey: XPJKGNXBYQYNHY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 451.53, ALogP 4.1, HBA 7, HBD 2, PSA 107.37, QED 0.58
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(O)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: YJMOHRZVWVUHIC-OUKQBFOZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 345.4, ALogP 4.57, HBA 3, HBD 2, PSA 62.46, QED 0.68
Compound (SMILES): CC(C#N)(c1ccc2cnn(-c3cc(N4CC5(C(C)(C)O)CC4C5)ncn3)c2c1)C1CC1
InChIKey: ZASHTRAILQEHRA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 90.86, QED 0.67
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: PDPNETWRWCZCLA-JBAVADMXSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human recombinant coagulation factor XIIIa
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1050.27
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: SUBYPZBREZXPCW-GJZGRUSLSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.47, ALogP 2.58, HBA 7, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCC3)cc2)c1OC
InChIKey: PQYXVPVBGMNEHU-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.64, ALogP 4.32, HBA 8, HBD 5, PSA 163.44, QED 0.24
Compound (SMILES): COc1cc2oc3cccc(O)c3c(=O)c2c(O)c1CN(C)C
InChIKey: GDZFSYSIHBTKLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 2.43, HBA 6, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCOCC5)cn4c3Nc3ccccc3)cc12
InChIKey: KGMVENLZDMGWKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.5, ALogP 4.16, HBA 7, HBD 2, PSA 83.37, QED 0.45
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1C.O=C(O)C(F)(F)F
InChIKey: XDJCAHXOXQXRQL-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 263.3, ALogP 0.39, HBA 3, HBD 5, PSA 106.11, QED 0.4
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)N[C@H]1CCOC1=O
InChIKey: CQQOXKGGUBGAMK-IZHJOOQXSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 382.39, ALogP 2.57, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(C(=O)/C=C/c3ccc(CN4CCN(C)CC4)c(O)c3)cc2)c(F)c1
InChIKey: NLZGRKYWUPENLH-WLRTZDKTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 516.61, ALogP 5.12, HBA 6, HBD 1, PSA 70.08, QED 0.25
Compound (SMILES): CCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: NIQAXHRTVPHVOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.62, ALogP 4.61, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)cc3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: DIPGWWHTULJLDQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1
InChIKey: VEKOTFOGNGVLSE-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 353.47, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c2cc(C)[nH]c2c1=O
InChIKey: IHZXYEFDJOXHGJ-ONEGZZNKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.92, ALogP 4.01, HBA 4, HBD 1, PSA 67.33, QED 0.64
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4CC4CCCCC4)CC3)cc2)n1
InChIKey: YAQBXXOZSCQWBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.68, ALogP 6.09, HBA 7, HBD 1, PSA 72.01, QED 0.32
Compound (SMILES): CCC(C)Oc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)OC)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(OC(C)CC)c6cccc([N+](=O)[O-])c6n5)c4n3)cccc12
InChIKey: LNMOSSHFBBBMID-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta 42 (unknown origin) assessed as dissociation constant
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1034.99