lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(N)c(-c4ccccc4OC(F)(F)F)c3)ccc2n1
InChIKey: WZZDYRNZVCKPFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.37, ALogP 3.9, HBA 7, HBD 2, PSA 107.43, QED 0.51
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(CC(C)C)nc3C(N)=O)co2)ccn1.Cl
InChIKey: VJJKQJLHQKJCFQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 368.4, ALogP 2.25, HBA 7, HBD 2, PSA 128.93, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)cc5)CC4)c3)n2)cn1
InChIKey: SUTNDXYGNDUVJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.44, ALogP 6.16, HBA 6, HBD 0, PSA 64.28, QED 0.29
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2ccc(CC(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XXACQTYICHGVSH-XVLAHCRKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 937.15, ALogP 5.61, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): NS(=O)(=O)NCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: XCSBHNHRUUYFIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 544.03, ALogP 1.6, HBA 7, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): Cc1cc2ncc3n2nc1N[C@H](C)c1cc(F)ccc1OCC1(CC1)NC3=O
InChIKey: YDSXGDDMNFJZBC-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 381.41, ALogP 3, HBA 6, HBD 2, PSA 80.55, QED 0.63
Compound (SMILES): CCC(C)n1c(C(=O)NC2CN=C(C(=O)NC)N(CC(C)C)C2=O)ncc(NC(=O)c2ncc(NC(=O)c3ccccc3)c(=O)n2Cc2ccc(OC)cc2)c1=O
InChIKey: MNMUFQMFQCOVMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human recombinant HSP90alpha C-terminal domain (563 to 732 residues) expressed in Escherichia coli BL21(DE3) cells assessed as dissociation constant incubated for 15 mins by microscale thermophoresis analysis
Measurement: Kd = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 780.84, ALogP 2.07, HBA 13, HBD 4, PSA 228.08, QED 0.15
Compound (SMILES): Cc1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(OC3(C)CC3)c2n1
InChIKey: QRRAWPZSLULASL-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.5, ALogP 3.47, HBA 8, HBD 1, PSA 80.99, QED 0.71
Compound (SMILES): CCCCNNC(=O)c1ccccc1
InChIKey: ZYBWZQIGNAKZJX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.26, ALogP 1.72, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIKey: VOMGMBHUKWGOOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 510.02, ALogP 4.63, HBA 8, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CC2CC2)c2ccccc21
InChIKey: LFAQWJNNXSTCGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 366.51, ALogP 3.75, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C=CC(C2CCOCC2)O3)cc1
InChIKey: SFFOAKMGNOZAMP-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.62, ALogP 5.3, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2ccccc21
InChIKey: RBDZAUOXRXNMMO-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CN1CCN(CCNCCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: YGPJBVPWRJMOOG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2558 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.55, ALogP 3.13, HBA 5, HBD 1, PSA 21.75, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: GCVZZIKPXIQYQN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439.49, ALogP 3.68, HBA 5, HBD 2, PSA 118.41, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OC1CCNCC1
InChIKey: AVALEAUYDHXJQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 366.8, ALogP 4.59, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: DQWCYVIHSUMMHE-AMHARMQJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1992.26
Compound (SMILES): C[C@@H]1Cc2cc(C(=O)Nc3ccccc3)c(=O)n(C)c2C1
InChIKey: VZVMLOIGELVJKQ-LLVKDONJSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR in HEK293 cells assessed as nuclear translocation over cytosol incubated for 45 mins by Hoechst staining based assay
Measurement: EC50 = 0.297 nM (pChEMBL 9.529999732971191)
Descriptors: MW 282.34, ALogP 2.37, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: HHDSNECEJSAVMZ-HQHTXKLGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 600.08, ALogP 6.06, HBA 7, HBD 1, PSA 84.36, QED 0.31
Compound (SMILES): CCc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1
InChIKey: ASBYKBTURIXZGK-SFHVURJKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 404.9, ALogP 2.92, HBA 4, HBD 4, PSA 108.97, QED 0.22
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: PDVSKCTUJCNNRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.95, ALogP 4.91, HBA 5, HBD 1, PSA 87.21, QED 0.45
Compound (SMILES): Nn1c(SCc2cc(=O)c(O)co2)nnc1-c1ccc(Cl)cc1
InChIKey: UUEJPLGMTKZLBQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.79, ALogP 2.26, HBA 8, HBD 2, PSA 107.17, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(CNc2ncc(-c3cnccn3)c(-c3ccco3)n2)c1
InChIKey: MWOCIDBLUTVGRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.36, ALogP 4.82, HBA 6, HBD 1, PSA 76.73, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIKey: CQHCPQSUCVYZJC-HDWSBWSBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human wild type full length ACE2 peptide assessed as inhibition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 4313.57
Compound (SMILES): COc1cc2c(Sc3nc[nH]n3)ncnc2cc1OBr
InChIKey: FIGFIXFXFJSELS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.19, ALogP 2.6, HBA 7, HBD 1, PSA 85.81, QED 0.72
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChIKey: PZHOIMQJPKQMMX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from recombinant human FLAP expressed in Sf9 insect cells incubated for 2 hr by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 457.97, ALogP 5.65, HBA 7, HBD 1, PSA 87.44, QED 0.38
Compound (SMILES): NC(CCC1CC1)(c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: NDZXFEJRZZDJCJ-LKXBVVHWSA-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 552.05, ALogP 4.87, HBA 5, HBD 4, PSA 120.58, QED 0.32
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: GHNMQBBTNORDTI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.44, ALogP 3.58, HBA 6, HBD 1, PSA 122.76, QED 0.49
Compound (SMILES): CN(O)C(=O)CCCC(=O)O
InChIKey: JFEAEEFTHWVOQX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR in presence of NADPH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 0.09, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): [11CH3]Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PFQQSVKFDVADLG-BJUDXGSMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Binding affinity to PDE10A in rat brain caudate-putamen by saturation binding assay
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 446.48, ALogP 4.13, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(C(F)(F)F)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: AWFVCGRDEVXLKO-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 656.83, ALogP 6.86, HBA 6, HBD 2, PSA 66.07, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN3Cc3ccc(F)c(F)c3)CC2)ccc1F
InChIKey: OKCKZEYMCOPOOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5nc(Cl)cs5)cnc34)ccc2n1
InChIKey: ASLHBKFCMSZPCE-ZPHSUKBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 12322 nM (pChEMBL 4.909999847412109)
Descriptors: MW 512.43, ALogP 3.63, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C4CC4)c(OC)c3)nn21
InChIKey: NCEZXFYYHDEYFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 487.56, ALogP 4.07, HBA 7, HBD 3, PSA 120.5, QED 0.41
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: WYHMARFYRUASMT-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 564.52, ALogP 2.89, HBA 10, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): CCN(Cc1cc(C)n(Cc2ccccc2)c(=O)c1)c1ccc(F)cc1
InChIKey: HXXVVFRFYFCXRO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.44, ALogP 4.37, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: AWNNDHTUHGTAEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.41, ALogP 3.62, HBA 5, HBD 2, PSA 107.77, QED 0.7
Compound (SMILES): O=C(N[C@H]1CC[C@H](N[C@H](CO)C(F)(F)F)CC1)c1cnc2cc(C3CC3)ncc2c1
InChIKey: NTMIRLYSNJNTGO-GPMSIDNRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.45, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: GHTORLCXAYWNJL-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 550.49, ALogP 2.5, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): O=c1c(OCCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: BQPYWEBQTWYRLD-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 360.32, ALogP 2.04, HBA 8, HBD 5, PSA 140.59, QED 0.34
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2Cl)c1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: OXEXOPRYGJGEFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.88, ALogP 5.42, HBA 4, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): CCCNC(=O)CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: WYJVWUPKXCVBCP-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.04, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCOC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: XDLRXEWNXABQCD-LBPRGKRZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.39, ALogP 1.77, HBA 9, HBD 2, PSA 113.57, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
InChIKey: DDPWBBWHQXUHLU-YSYXNDDBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 492.45, ALogP 4.37, HBA 6, HBD 0, PSA 79.63, QED 0.36
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccc(F)cc2)CCC1(O)c1cccc(O)c1
InChIKey: GRWAVFOCRMSSTA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 135.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N/N=C1\c3cc(OC)c(OC)cc3CC1CC1CCN(Cc3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OTGGFKLZXIIMFI-WVVCCSDTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 733.31, ALogP 7.86, HBA 8, HBD 1, PSA 94.39, QED 0.14
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(C)cc4)n3)ccc12
InChIKey: YTTJWUVOMLJHDR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 403.44, ALogP 3.75, HBA 8, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\N)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JNNSZXVFWZVNAW-LCUIJRPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 393.53, ALogP 3.84, HBA 5, HBD 1, PSA 60.08, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c(F)c1
InChIKey: ZDZFPDPMBCBBKH-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 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: HUIMMEPLJSVERB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.43, ALogP 3.49, HBA 3, HBD 1, PSA 36.86, QED 0.87
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1
InChIKey: JKALQBFVHDTVCS-HOAMVYINSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.5, ALogP 2.14, HBA 10, HBD 1, PSA 122.83, QED 0.65
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(OCCCC[18F])ccc4F)n3c2n1
InChIKey: GWIFWBBQCOIOLL-GJQNQZCXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.4, ALogP 3.92, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): Br.Br.CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1O)[C@H]1CCc2c(O)cccc2C1
InChIKey: JHMPBPUPTSSMTN-ARDORAJISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 572.79, ALogP 6.13, HBA 6, HBD 4, PSA 87.4, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ccn(C)c5c4)n3)cc2)CC1
InChIKey: KQFMQEAYKCKJBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.43, ALogP 4.97, HBA 7, HBD 2, PSA 61.25, QED 0.41
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(Cl)c5)CC4)c3)n2)cn1
InChIKey: PWCVVXOCMDDQGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.99, ALogP 6.05, HBA 6, HBD 0, PSA 64.28, QED 0.32
Compound (SMILES): CC1c2[nH]c3ccccc3c2CCN1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DVNRFULMEKPACO-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 348.4, ALogP 3.74, HBA 3, HBD 3, PSA 76.56, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(C)C)C(C)(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: URPZZPGHQWIFSL-LEBJRGPHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.52, ALogP 4.14, HBA 7, HBD 1, PSA 98.86, QED 0.71
Compound (SMILES): O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
InChIKey: YWCRDRKNQRFREX-SFHVURJKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine APN using fluorogenic substrate H-Leu-AMC measured for 1 hr
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.54, ALogP 2.99, HBA 7, HBD 4, PSA 131.51, QED 0.26
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(OC4CCOCC4)c4nc(C)ccc4n3)cn2)CC1
InChIKey: VMYCKCWYEIGQOV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.53, ALogP 3.01, HBA 9, HBD 1, PSA 107.29, QED 0.63
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
InChIKey: APYABXFXNNTCQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.64, ALogP 3.37, HBA 8, HBD 1, PSA 93.23, QED 0.31
Compound (SMILES): CCc1c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c(C)nn1CC1CC1
InChIKey: ZRKOGHFJANIVKE-LMSSTIIKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 550.76, ALogP 5.84, HBA 5, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): CCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCCCC
InChIKey: JRFLLOZZIWLFBR-FIRIVFDPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 742.95, ALogP 5.13, HBA 11, HBD 4, PSA 192.94, QED 0.04
Compound (SMILES): C=CC(=O)N1CCCC(N2NC(c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: NNJYOOTXCWAFKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using biotin as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.5, ALogP 0.61, HBA 9, HBD 3, PSA 125.43, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc2ncc(NC(=O)Nc3ccccc3)nc2c1
InChIKey: KJKCOOWPRZTMQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using TK as substrate incubated for 1 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.35, ALogP 3.4, HBA 4, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1ccccn1
InChIKey: XPMUWMNPNZFOHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 276.3, ALogP 2.09, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-HSZRJFAPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to his-tagged c-MET D1228V mutant (1050 to 1346 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): C=C(F)C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: WQSXJTGSZYLBRB-KYALDGGBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 668.72, ALogP 6.57, HBA 9, HBD 0, PSA 113.06, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIKey: XJILHIFYAJQCAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 484.56, ALogP 3.82, HBA 5, HBD 3, PSA 97.9, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(Cl)cc3Cl)o2)ccc1O
InChIKey: XIJPSDHGQSTMMS-XVNBXDOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 0.864 nM (pChEMBL 9.0600004196167)
Descriptors: MW 363.2, ALogP 4.93, HBA 5, HBD 1, PSA 68.38, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: LONNDNYWMXEIQJ-PHIYFGQBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-VPR-MCA as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3290.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1
InChIKey: ZTPJRXHTKPICNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 923.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.66, ALogP 6.3, HBA 7, HBD 1, PSA 96.89, QED 0.27
Compound (SMILES): CC1(C)CC(C(=O)Nc2cc(C(=O)Nc3cnccc3-c3ccccc3)ccn2)C1
InChIKey: GKMDVMDXNKYJRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.48, ALogP 4.77, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CC(C)CC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: SHPLALYCOYXIBQ-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor transfected with HEK293 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 509.63, ALogP 6.3, HBA 4, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccccc1F
InChIKey: QBEFEKVWQFUNGO-XFXZXTDPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.28, ALogP 1.22, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cs/c(=N\C(=O)c3cccs3)n2-c2ccccc2)cc1
InChIKey: PNEVVVKCYKJTGO-LNVKXUELSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.49, ALogP 4.88, HBA 5, HBD 0, PSA 58.15, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCN(C)Cc1cccc(O)c1
InChIKey: OHBHEABPPWROKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.54, ALogP 5.25, HBA 5, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): CC(Br)C(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: ZOOBGGMBNZCDLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 345.2, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CN(C)Cc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1.Cl.Cl
InChIKey: JYROQQLCTCTCDS-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 604.77, ALogP 5, HBA 8, HBD 1, PSA 84.75, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)ccc1F
InChIKey: WLNCDWOGRLAGPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 431.5, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O
InChIKey: PLDQLNIGVWUTJN-CDKYPKJRSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1037.48
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C
InChIKey: FJXYQEIZYBJVSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 914.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.67, ALogP 6.45, HBA 6, HBD 2, PSA 79.38, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CCCC5)c(OC)c4)nn32)CC1
InChIKey: WDZZTNVBOLILQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.64, ALogP 4.11, HBA 7, HBD 2, PSA 111.71, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: XUMGVGFCIDQIMX-GKUUNLLTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1963.22
Compound (SMILES): Cc1cccc2c1n1cncc1c(=O)n2Cc1cccnc1
InChIKey: HSXSMQSDLMVYCV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccoc3)cc2)c1
InChIKey: QXOKDJBSGAIVGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HEK293T cells incubated for 12 to 14 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.48, ALogP 5.47, HBA 4, HBD 3, PSA 108.64, QED 0.33
Compound (SMILES): COc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: HBCQQFOBPKEVPA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.5, ALogP 4.15, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CCc5ccc(/C=C/CC(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: HCBAGPOEIWZQBJ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.78, ALogP 6.02, HBA 8, HBD 4, PSA 136.55, QED 0.11
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccco5)CC4)c3)n2)cn1
InChIKey: LDLLUDZHMHZSLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.51, ALogP 4.99, HBA 7, HBD 0, PSA 77.42, QED 0.41
Compound (SMILES): CC/C(C)=N/Oc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: JTNZASXKBYGHTA-IFIIVODNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate incubated for 10 mins by continuous spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.75, HBA 3, HBD 0, PSA 38.66, QED 0.33
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: CRSFLNOEDGZOJB-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 502.66, ALogP 3.08, HBA 5, HBD 7, PSA 154.46, QED 0.16
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2F)CCC1(O)c1cccc(O)c1
InChIKey: GQWCSKCBLAGZJA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 293.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): C=CC(=O)N1CCCCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: JGSRURALHADGHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 479.63, ALogP 7.11, HBA 5, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CCO)cc3)cn12
InChIKey: SSRCPYMXFHISQW-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.37, ALogP 2.19, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccccc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: NWYMNUYUDBBQTQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.99, ALogP 5.71, HBA 4, HBD 1, PSA 66.81, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)c(C)s3)cs2)cc(OC)c1
InChIKey: KRDRSHGJSDNOHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 387.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.54, ALogP 6, HBA 7, HBD 1, PSA 56.27, QED 0.42
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(O)cc3)S2)s1
InChIKey: GYTFZLNMJZCJLE-POHAHGRESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.38, ALogP 2.44, HBA 7, HBD 2, PSA 87.47, QED 0.83
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: VDPQATJURMCMDU-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.49, ALogP 4.66, HBA 6, HBD 2, PSA 113.92, QED 0.42
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: UHPVHHKFRWNELW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.46, ALogP 4.18, HBA 2, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCCN3CCOCC3)cc2o1
InChIKey: VSLGIPZHVMRWRE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 487.6, ALogP 4.26, HBA 7, HBD 2, PSA 79.99, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)cc1)NO
InChIKey: DOKZSZOGYUKABQ-KPKJPENVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 536.54, ALogP 3.3, HBA 6, HBD 3, PSA 124.2, QED 0.21
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CN)c2)cc1
InChIKey: FKIVGSPFNRLCSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.64, ALogP 4.36, HBA 5, HBD 1, PSA 81.86, QED 0.57
Compound (SMILES): CC(C)=CCc1ccc(O)c([C@@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O
InChIKey: JIIKZACQDAPJRU-QHCPKHFHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human SOAT2 expressed in mouse AC29 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 4.08, HBA 5, HBD 4, PSA 97.99, QED 0.6