lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(=O)NCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: RTSXVOSXQSUUPB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.38, ALogP 0.98, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: HLDBGPBIPUAGCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.63, ALogP 6.97, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)s1
InChIKey: ZBIMJKJKFNSBBV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 4.29, HBA 6, HBD 2, PSA 101.57, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RCEIITLUVHPUBP-QESAQDPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.59, ALogP 1.67, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): CC(C)NC1Cc2cc(Br)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: KOSDJOMPHPTUCN-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 496.45, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: HIKOLUQQZVSWSZ-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 294.07 nM (pChEMBL 6.53000020980835)
Descriptors: MW 600.68, ALogP 6.3, HBA 8, HBD 2, PSA 118.57, QED 0.18
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1
InChIKey: DOKILESCUSCJJG-MHZLTWQESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.75, ALogP 4.01, HBA 6, HBD 3, PSA 105.83, QED 0.35
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)N2CC3(CNC3)Oc3cccnc32)c1
InChIKey: IVBFKTPMUQKRAZ-HXUWFJFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) measured for 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.46, ALogP 2.96, HBA 7, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): Cl.Nc1nc(-c2ccc(Br)cc2)nc2c1ccc1ccccc12
InChIKey: ZPUQIAAVRRXVOO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 28.13 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.22, ALogP 4.79, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(C(=O)C4CCOCC4)CC3)c(n1)N2
InChIKey: OOSNHFXEEYPEGT-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: SASFNFCYQNYKFT-GMDKXNOSSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 624.7, ALogP 1.16, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: LLHNXILIDCUDBP-XBXARRHUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 487.35, ALogP 4.46, HBA 6, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: WQGXYBUNTOOAJD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.47, ALogP 0.38, HBA 8, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYNYZDWGNQYJDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full-length human PDK1 (1 to 436 residues) expressed in baculovirus infected Sf9 insect cells using PDHA1 as substrate incubated for 1 hrs in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.92, ALogP 2.03, HBA 5, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: QMPMCUWRQBKQIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: GWBBUNQDUSRZEQ-AULMYGDYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.64, ALogP 1.54, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): CC(C)c1cc(OCC2CC2)c(I)cc1Oc1cnc(N)nc1N
InChIKey: OOZZEXUFFLIQPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 440.29, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WMKCWKQTBIUXDG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 954.94, ALogP 4.79, HBA 13, HBD 3, PSA 215.77, QED 0.09
Compound (SMILES): CCCCOC(=O)CC1c2ccccc2S(=O)(=O)N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: GHARFYAEMYDYDK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.45, ALogP 4.32, HBA 5, HBD 0, PSA 80.75, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ITIWHZVWQLRWSO-ROAQSGRJSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 2251.6
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: UHIBHGDUBISEOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.58, ALogP 6.24, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC(c4ccccc4)C3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UTXYHNHNLNFVPX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 772.88, ALogP 7.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: JMTVPTIJMSYSPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.44, ALogP 2.28, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NO)c2)c(OC)c1
InChIKey: SONVWPLFNTVESG-BQYQJAHWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 9.97 nM (pChEMBL 8)
Descriptors: MW 466.51, ALogP 2.22, HBA 9, HBD 3, PSA 132.42, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2
InChIKey: SUGATQGLPUJLNP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.8, ALogP 3.38, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12
InChIKey: ISSAIPRVFNYANG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.49, ALogP 2.14, HBA 6, HBD 2, PSA 114.2, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIKey: MDVQFEJRPIKSRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 452.49, ALogP 2.56, HBA 6, HBD 1, PSA 109.85, QED 0.71
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: MWXOTOIFWCYXRK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 464.53, ALogP 4.72, HBA 5, HBD 0, PSA 71.06, QED 0.39
Compound (SMILES): O=c1ccc2[nH]nc(C3CC3)c2n1-c1ccc(OC(F)F)cc1
InChIKey: DBMHKPKFMPEIGT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.3, ALogP 3.19, HBA 4, HBD 1, PSA 59.91, QED 0.8
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1nnn(C)n1
InChIKey: COFUWPYHTPVUJZ-BXXSPATCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 519.61, ALogP 0.79, HBA 8, HBD 3, PSA 156.33, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Br)c1
InChIKey: OHHFOOCVKDPXHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: LOKCGSJDTWNGGV-LVWNWUELSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 2517.94
Compound (SMILES): CC(C)(C)c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: WQQYYEAXCGSTEG-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 547.1, ALogP 5.01, HBA 4, HBD 5, PSA 122.76, QED 0.08
Compound (SMILES): CN1CCc2ccc(NC(=N)c3cccs3)cc2C1
InChIKey: CSACSOOYFUXTIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human Endothelial cells eNOS
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.39, ALogP 3.17, HBA 3, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): CCCCOc1ccc2oc(=O)cc(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)c2c1
InChIKey: BSCKTSVCAUOGJB-FAXVRMPLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 733.75, ALogP 2.77, HBA 16, HBD 0, PSA 206.85, QED 0.14
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: JCJGBYAWIKBMKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.47, ALogP 2.14, HBA 9, HBD 2, PSA 124.33, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: YBCZRIAKLGNMNU-MOPGFXCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to biotinylated SARS-CoV-2 3CLpro assessed as steady state dissociation constant incubated for 100 sec by biolayer interferometry analysis
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542.39, ALogP 3.71, HBA 6, HBD 4, PSA 146.23, QED 0.28
Compound (SMILES): Cc1onc(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: PQZNUDFCXAVHKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.53, ALogP 7.48, HBA 4, HBD 0, PSA 44.49, QED 0.25
Compound (SMILES): N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: QQCDWCOXUBUYDI-ZTFGCOKTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 409.92, ALogP 3.85, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(F)(F)Oc1ccc(Cl)cc1
InChIKey: WKDIMWAUYVXIED-CABZTGNLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 318.75, ALogP 2.43, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cl.O=C(Cc1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AZJFAVKNGIATLF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.51, ALogP 4.56, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2cncn2C2CCCCC2)c(O)cc1O
InChIKey: KFXAJVZSXQBYFE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.4, ALogP 4.59, HBA 4, HBD 2, PSA 58.28, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccc3ccccc23)C(=O)c2ccccc2)cc1
InChIKey: IMWKPDPUTSYGTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 410.47, ALogP 4.8, HBA 3, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): COc1ccc(Cn2cc3c(n2)c(=O)n(-c2cccnc2)c2cc(Cl)ccc32)cc1
InChIKey: QOQKGVFAUMLBPW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.87, ALogP 4.45, HBA 6, HBD 0, PSA 61.94, QED 0.43
Compound (SMILES): Cc1ccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1
InChIKey: XGEGNXDUSBMNFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.24, ALogP 4.14, HBA 6, HBD 1, PSA 103.6, QED 0.3
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: QCDZWDMYQRCVLA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 4.594 nM (pChEMBL 8.34000015258789)
Descriptors: MW 573.66, ALogP 5.16, HBA 6, HBD 4, PSA 151.55, QED 0.21
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: FSPHBGBBLSBNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: PQKHDKYOBLAKSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 672.74, ALogP 5.52, HBA 10, HBD 2, PSA 131.17, QED 0.2
Compound (SMILES): CCOc1ccc2c(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)cc(=O)oc2c1
InChIKey: SEVNHZWJNJZYCE-BCYQGVSMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 705.7, ALogP 1.99, HBA 16, HBD 0, PSA 206.85, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: NSKNUBYLLYGFAI-VAWYXSNFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.48, ALogP 2.58, HBA 4, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): CC(C)n1nc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)c2ccccc21
InChIKey: NAIRWJAIWMGKQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX preincubated with compound for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.43, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): O=C(CCCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: JYIWDXSFDGHRSG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 588.73, ALogP 6.42, HBA 8, HBD 3, PSA 108.33, QED 0.07
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCNCC1
InChIKey: SAEPTKMYBNDXSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes assessed as inhibition of 1'-hydorxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.51, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1c(C)nn(C)c1C)NC(=O)C2=C(C)C
InChIKey: KMZIRSGGJVNDOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.56, ALogP 4.26, HBA 6, HBD 2, PSA 102.32, QED 0.55
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: HLJNAEHJXRLUKI-RUDMXATFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.64, ALogP 7.98, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)C3CC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: NPUSRNCIDQKKFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.9, ALogP 3.68, HBA 6, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): COCC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@H](OC)C4)c2)C3=O)CC1
InChIKey: WQGHFGVHDRESMV-BFZJZIARSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to CBl-b (unknown origin) assessed as dissociation constant by Surface plasmon resonance
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.6, ALogP 4.36, HBA 7, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: DSUYAYIHYFAARE-MMTZMCTCSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.68, ALogP 0.54, HBA 8, HBD 5, PSA 191.44, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XRXDCZYPLKRHBN-WVASAAKCSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1822.03
Compound (SMILES): CN(CCc1cccs1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: TVPDNFHCRMZOCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.55, ALogP 4.6, HBA 6, HBD 1, PSA 62.91, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)nn1C)B(O)O
InChIKey: DOSZXVDPLQJPSQ-HNNXBMFYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.23
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2cc(-c3ncnc4cc(OC)c(OC)cc34)c(-c3cccc(OC)c3)n2)C1
InChIKey: GLXWISPNCBRJLS-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.54, ALogP 4.15, HBA 8, HBD 0, PSA 91.6, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#CC4CC4)c3c2)c1
InChIKey: BNZYRTINHLPHOG-IBGZPJMESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 374.49, ALogP 4.14, HBA 4, HBD 2, PSA 76.82, QED 0.64
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CC[C@@H](OC)C2)c(=O)n4C)cn1
InChIKey: JVYDIGDKYJNRBZ-RTBURBONSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.5, ALogP 3.84, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)cc2oc1=O
InChIKey: RRRIMCCCKPSRSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.43, ALogP 1.77, HBA 8, HBD 2, PSA 155, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OCCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: GCBIQQFDMCESDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.59, ALogP 5.83, HBA 8, HBD 2, PSA 121.48, QED 0.16
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AZYKYQHQEWLRAS-LDBQJEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1276.51
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cncnc1
InChIKey: STSJHUCWXFKBFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.29, HBA 7, HBD 1, PSA 88.69, QED 0.44
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: LUSHYHXJHHQYKW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to human wildtype His-tagged RAD51 assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.12, ALogP 3.47, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): NCC(=O)NCCCCn1nnc(-c2ccccc2)n1
InChIKey: JKYPDHLXKLWJIQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.33, ALogP 0.2, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1C
InChIKey: UXCKEQGIKPULNU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 6.06, HBA 3, HBD 3, PSA 87.3, QED 0.32
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JKAHQCQPIVFPDP-OTBBYOMFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 618.73, ALogP 3.16, HBA 5, HBD 4, PSA 141.83, QED 0.2
Compound (SMILES): Ic1c[nH]c2cc3cnccc3cc12
InChIKey: DMNJQOOMCYGQDB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 294.1, ALogP 3.32, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): COc1cc(CCN)cc(OC)c1SC(F)(F)F.Cl
InChIKey: GJZOWWULPBIOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCCCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2C)cc1
InChIKey: MCCXELVKSDZGTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 5.5, HBA 4, HBD 0, PSA 44.49, QED 0.53
Compound (SMILES): CC(=O)N1CCN(CCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCCc2ccccc2)CC1
InChIKey: OQQOESPKSKYGFN-PMERELPUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF2 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.68, ALogP 3.76, HBA 4, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cccc(OC)c4F)c3)n2)C1
InChIKey: FWQACVOXLHQFTR-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.56, ALogP 4.97, HBA 6, HBD 1, PSA 89.35, QED 0.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc3ccccc3cn2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JNXKMNBOSJIVAL-QHCPKHFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.35
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCC(C)(N)CC1
InChIKey: XMWLVLDAUUEMRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.69, ALogP 4.44, HBA 7, HBD 3, PSA 109.82, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c2c1
InChIKey: MOYUWLLWHPIMFS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.48, ALogP 3.7, HBA 8, HBD 2, PSA 131.32, QED 0.43
Compound (SMILES): C=CC(=O)N[C@H](CC(=C)C)C(=O)N1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NC)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIKey: FZFIFKSMUPPYBR-BKKFENPESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) measured after 1 hr by FRET analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 584.64, ALogP 3.36, HBA 4, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): O=C1N(c2ccc(C(F)(F)F)cc2)C(=O)C2(CCN(CC3CCOCC3)CC2)N1C1CC1
InChIKey: JYJKEXILHPRXEL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.49, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: ADISOEDLXWUZKD-AZPCTYKRSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.73, ALogP 0.77, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): Cl.O=C(CCc1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: DLDPUFCJVHNZNH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.54, ALogP 4.95, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: QBGUTZRCBYKAQZ-IVPWWZMKSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.67, ALogP 1.41, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1cc(SCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: SDUOZJAZIXDCQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 291.36, ALogP 2.95, HBA 4, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(Cl)ccc21
InChIKey: MEPWYRIPBWRFNC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 253.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.73, ALogP 2.32, HBA 6, HBD 0, PSA 65.6, QED 0.51
Compound (SMILES): Cc1cccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
InChIKey: RETKATZYCRROBY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 15.03 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.81, ALogP 5.76, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: AYUIWEJHSKEPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(CC3CCc4c(c5ccccc5n4Cc4ccc(C(=O)NO)cc4)C3=O)CC2)cc1C
InChIKey: CDSLSVYFSXECFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 536.68, ALogP 4.99, HBA 6, HBD 2, PSA 77.81, QED 0.27
Compound (SMILES): O=C(NC1CCNCC1)c1c[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: SYKKXAMILDNUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.26, ALogP 3.06, HBA 3, HBD 4, PSA 86.02, QED 0.66
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)Cc4ccc(C)c(C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QNDNLQCHFAETBM-MSNZITAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 618.82, ALogP 6.89, HBA 5, HBD 1, PSA 60.03, QED 0.3
Compound (SMILES): Cl.NCC(=O)NCCCCCCn1nnc(-c2ccc(C(N)=O)cc2)n1
InChIKey: ATSPBUCFRJUJGJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.41, ALogP 0.07, HBA 7, HBD 3, PSA 141.81, QED 0.52
Compound (SMILES): C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](CC=C)C(=O)N[C@H](CNCc1ccccc1)Cc1c[nH]c2ccccc12
InChIKey: IVBRQRVLAKRVJZ-YGPDHOBYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 314.41 nM (pChEMBL 6.5)
Descriptors: MW 550.1, ALogP 3.35, HBA 4, HBD 5, PSA 115.12, QED 0.14
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)C(C)(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RUHHZXDJOROCOQ-UCYKMKBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 552.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 556.75, ALogP 6.07, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC4CC(C3)O4)c2)C2(C)CN(C)C2)cc1
InChIKey: AHOQXRFNCNSBMO-RVMZIBIISA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.56, ALogP 3.37, HBA 5, HBD 1, PSA 48.83, QED 0.82
Compound (SMILES): CC(C)CNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: XAISOELXZHHCPI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 290.41, ALogP 1.33, HBA 4, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): CN(c1ccccc1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: KBLIWTVFKPJEDN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.74, ALogP 2.75, HBA 5, HBD 1, PSA 75.55, QED 0.83