lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2COC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: NVEGRZMDXHGAHQ-ZBBDYMFJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Agonist activity at adenosine A1 receptor in rat cortical membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 862.83, ALogP -5.11, HBA 22, HBD 13, PSA 346.06, QED 0.08
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1OC(=O)C(C)C
InChIKey: IGCZWOGVHOOOEO-INIZCTEOSA-N
Target: Taste receptor type 2 member 31 (SINGLE PROTEIN), Homo sapiens
UniProt: P59538
Assay: Inhibition of human TAS2R31 receptor expressed in HEK293T cells overexpressing chimeric G-protein alpha-subunit
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.37, ALogP 3.37, HBA 7, HBD 2, PSA 102.29, QED 0.63
Compound (SMILES): COc1cccc(O)c1C(=O)CCCCCCCCc1ccc(O)cc1
InChIKey: RIAGDOZDWVDTRR-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay
Measurement: IC50 = 32270 nM (pChEMBL 4.489999771118164)
Descriptors: MW 356.46, ALogP 5.26, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-GKLMHSAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]pCl-DPDP from delta opioid receptor in rat central nervous system membrane
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@@]23CC[C@H]1[C@@]4(CO)C(=O)OC
InChIKey: SJFXTBHAODZALL-PEZZAXBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat central nervous system membrane
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.48, ALogP 2, HBA 6, HBD 2, PSA 73.24, QED 0.6
Compound (SMILES): Nc1nc(=O)[nH]c2nc[nH]c12
InChIKey: DRAVOWXCEBXPTN-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): O=Cc1cccc(O)c1O
InChIKey: IXWOUPGDGMCKGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 138.12, ALogP 0.91, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12
InChIKey: SZMQXDYEGKRZDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1cccc2c1[nH]c1ccccc12
InChIKey: HIAGSPVAYSSKHL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 181.24, ALogP 3.63, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): CN1CCCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCCN3)c(O)cc(O)c12
InChIKey: QNBKXTFSOOMMAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.38, ALogP 3.69, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): COc1cc(O)c(C2CCCCN2C)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: XLJBNMLKEZOFPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.33, HBA 5, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): C=C(CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
InChIKey: NOZAJYKZMCFNFG-DGKKXOEVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 13740.42 nM (pChEMBL 4.860000133514404)
Descriptors: MW 348.4, ALogP 1.59, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): C[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@@H]2CC[C@@]1(O)OC3
InChIKey: ZXENWDWQTWYUGY-RFBMWCEQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.71, ALogP 6.65, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: LYGRISUQIZNHGM-IVABAYMNSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.37, ALogP -1.26, HBA 14, HBD 9, PSA 243.9, QED 0.18
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-XPMKZLBQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 46.11 nM (pChEMBL 7.340000152587891)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: RJINLRBSXMOGAQ-UEKZKNBCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T1
Assay: Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): CSCc1cc(/C=C2\C(=O)Nc3ccccc32)cc(CSC)c1O
InChIKey: HXAVERUVVZQIGE-SXGWCWSVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.5, ALogP 4.61, HBA 4, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCOc1cc(/C=C2/CCNC2=O)cc(CSc2ccccc2)c1O
InChIKey: JJABWYFSIMYYRT-GDNBJRDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.46, ALogP 3.99, HBA 4, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): COc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: CPEKXCFYBQCNQX-LSCFUAHRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 612.32, ALogP 0.5, HBA 15, HBD 7, PSA 280.16, QED 0.15
Compound (SMILES): CC(=O)NC(Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C(N)=O
InChIKey: KXEIHSJWMMQALK-YDSQADTNSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 710.43, ALogP -0.98, HBA 16, HBD 9, PSA 343.12, QED 0.09
Compound (SMILES): CC(=O)NC(Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C(N)=O
InChIKey: BJAGKSRQTGUUGO-YDSQADTNSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 790.41, ALogP -0.86, HBA 18, HBD 10, PSA 389.65, QED 0.08
Compound (SMILES): CC(=O)NCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYCGXPKBRQHEJG-IDTAVKCVSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60v-abl tyrosine kinase from Abelson murine leukemia virus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 591.3, ALogP -1.9, HBA 15, HBD 8, PSA 300.03, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: QGACYUJEBNEZKO-XNIJJKJLSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60v-abl tyrosine kinase from Abelson murine leukemia virus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 583.28, ALogP 0.46, HBA 15, HBD 6, PSA 268.13, QED 0.18
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
InChIKey: YKLMGKWXBLSKPK-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.43, ALogP 3.48, HBA 5, HBD 2, PSA 96.34, QED 0.45
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O
InChIKey: IJYHDNYPTQOLNF-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 3.78, HBA 5, HBD 2, PSA 96.34, QED 0.44
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2cccc(OC)c2)c1O
InChIKey: WZZYKYGLTRDTLP-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.46, ALogP 3.48, HBA 6, HBD 2, PSA 105.57, QED 0.41
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O
InChIKey: YMONKAACCNVIKX-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.43, ALogP 3.18, HBA 6, HBD 3, PSA 116.57, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: BJEGHBBSXZHMTE-XNIJJKJLSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60v-abl tyrosine kinase from Abelson murine leukemia virus
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 663.26, ALogP 0.57, HBA 17, HBD 7, PSA 314.66, QED 0.13
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: FYIJLTSMNXUNLT-CXQFPWCTSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of 6His-tagged human RD52 assessed as reduction in RD52 binding to Cy3-dT30-Cy5 ssDNA incubated for 30 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
Compound (SMILES): O=C1O[C@H]2[C@H](O)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@@H]3C1=CC(=O)C(O)(O)C3(O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2CO
InChIKey: CXTMLIMZRPKULL-YXYYPBJFSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 650.45, ALogP -3.04, HBA 19, HBD 10, PSA 316.73, QED 0.07
Compound (SMILES): N#C/C(=C\c1cc(CSc2ccccc2)c(O)c(OCc2ccccc2)c1)C(N)=O
InChIKey: OXWGUAZBIPGMPW-YBFXNURJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.5, ALogP 4.66, HBA 5, HBD 2, PSA 96.34, QED 0.32
Compound (SMILES): N#C/C(=C/c1cc(Cc2ccccc2)c(O)c(Cc2ccccc2)c1)C(N)=O
InChIKey: UHGZPHGGTGUXMI-JCMHNJIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.44, ALogP 3.97, HBA 3, HBD 2, PSA 87.11, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)(C)C)c1O
InChIKey: GUBROJUTOMZSOC-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.4, ALogP 3.38, HBA 3, HBD 2, PSA 87.11, QED 0.65
Compound (SMILES): CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O
InChIKey: HMLQHJRJKQDTKW-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 3.03, HBA 3, HBD 2, PSA 87.11, QED 0.65
Compound (SMILES): N#C/C(=C\c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C(N)=O
InChIKey: PCFQUUNVRNAUQG-WOJGMQOQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.38, ALogP 4.12, HBA 3, HBD 2, PSA 87.11, QED 0.55
Compound (SMILES): N#CC(C#N)=C(C#N)c1cc(O)c(O)c(O)c1
InChIKey: GRMWJYLSFHIYNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.18, ALogP 1.13, HBA 6, HBD 3, PSA 132.06, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)Oc3ccc(/C=C/[N+](=O)[O-])cc3)cc2)[C@@H](O)[C@H]1O
InChIKey: UHYWUEAMUOPMRO-YSKCLZGSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 598.55, ALogP 0.9, HBA 15, HBD 3, PSA 232.12, QED 0.11
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: UTMLAQRGHJCWRX-RWYVROSXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 628.58, ALogP 0.91, HBA 16, HBD 3, PSA 241.35, QED 0.1
Compound (SMILES): COc1cc(C(C#N)=C(C#N)C#N)cc(O)c1O
InChIKey: XLBIJSYYYPBOEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.21, ALogP 1.43, HBA 6, HBD 2, PSA 121.06, QED 0.6
Compound (SMILES): N#CC(C#N)=C(C#N)c1ccc(O)c(O)c1
InChIKey: ORMGLUKCDQMGKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.18, ALogP 1.42, HBA 5, HBD 2, PSA 111.83, QED 0.54
Compound (SMILES): N#CC(C#N)=C(C#N)c1cc(O)cc(O)c1
InChIKey: GQUWDIOBISABKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.18, ALogP 1.42, HBA 5, HBD 2, PSA 111.83, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: RYMKTVKTAIKRTD-VAWYXSNFSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 2.84, HBA 6, HBD 1, PSA 115.61, QED 0.44
Compound (SMILES): Cl.NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: BIEFIDOLFNKVHX-NBYYMMLRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.41, ALogP 1.39, HBA 7, HBD 2, PSA 141.63, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIKey: KNWYXKACVOBABE-WLFRDLTRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 547.59, ALogP 2.67, HBA 9, HBD 2, PSA 171.01, QED 0.2
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2)cc1OC
InChIKey: YQNSBWJQNNQCMO-LFIBNONCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 256.31, ALogP 3.15, HBA 4, HBD 1, PSA 42.85, QED 0.66
Compound (SMILES): CCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: WLWIMKWZMGJRBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 208.26, ALogP 2.18, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): N#C/C(=C\c1cc(O)ccc1O)C(=O)O
InChIKey: OKYSKNYGOHCCIR-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.17, ALogP 1.09, HBA 4, HBD 3, PSA 101.55, QED 0.38
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NC1CCCCC1
InChIKey: XMFXBOGXTNAKKW-WQLSENKSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.33, ALogP 2.45, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: FUJQYXNKCSRFSS-GHYUOPHCSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.48, ALogP 1.41, HBA 8, HBD 3, PSA 182.01, QED 0.25
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)NCCNC(=O)OC(C)(C)C
InChIKey: IYGFMPNIWKLXDR-VYFKROBPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 633.68, ALogP 1.97, HBA 10, HBD 4, PSA 212.14, QED 0.11
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)NCCN.Cl
InChIKey: WKNHPIQCUZYALH-YLQUNAGVSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.56, ALogP 0.4, HBA 9, HBD 4, PSA 199.83, QED 0.17
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)Nc1ccccc1Cl
InChIKey: NJPHTBIXEKQNKZ-XFFZJAGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 3.3, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: MDHVPFKPZGGNLB-KWKPKXEISA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Observed inhibition activity of the compounds against protein phosphatases 2A (PP2A)
Measurement: IC50 = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1023.21
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)c(O)ccc3o2)cc1
InChIKey: CTOLCCHHOXNHKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.26, ALogP 2.45, HBA 5, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OLGWXCQXRSSQPO-MHARETSRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60c-src expressed in chick embryo fibroblast
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 868.39, ALogP -3.86, HBA 25, HBD 12, PSA 473.91, QED 0.05
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.46, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WWMWAMFHUSTZTA-KQYNXXCUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60c-src expressed in chick embryo fibroblast
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 587.16, ALogP -1.51, HBA 16, HBD 8, PSA 325.66, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: AQZGKOBMIMVGMG-XNIJJKJLSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 453.41, ALogP -0.46, HBA 12, HBD 3, PSA 179.75, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H]1O
InChIKey: CXUSCKIVRRDRMU-XNIJJKJLSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.43, ALogP -1.47, HBA 12, HBD 4, PSA 205.77, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: FGKGRDOTGFSFDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.25, ALogP 2.39, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: QAPBFSPWHZVWSZ-WGQQHEPDSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60-vabl tyrosine kinase isolated from Abelson murine leukemia virus (A-MuLV)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 526.53, ALogP 0.69, HBA 12, HBD 4, PSA 191.78, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: ATHXIKWXFMQKIY-ZDXOVATRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60-vabl tyrosine kinase isolated from Abelson murine leukemia virus (A-MuLV)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 540.56, ALogP 0.36, HBA 12, HBD 4, PSA 191.78, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: BKECSHYWNMDWBH-UMCMBGNQSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60-vabl tyrosine kinase isolated from Abelson murine leukemia virus (A-MuLV)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 554.59, ALogP 0.41, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)NCCCc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: HKKNAWHSWGQGFV-PTGPVQHPSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60-vabl tyrosine kinase isolated from Abelson murine leukemia virus (A-MuLV)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 568.61, ALogP 0.8, HBA 12, HBD 4, PSA 191.78, QED 0.16
Compound (SMILES): CC(=O)NC(Cc1ccc(OS(=O)(=O)c2ccc(C(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2)cc1)C(N)=O
InChIKey: NLNVSXFHUXQHEU-INZKQIPDSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 655.65, ALogP -0.82, HBA 15, HBD 5, PSA 261.17, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: GHIFVVRABZHMRD-LSCFUAHRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60-vabl tyrosine kinase isolated from Abelson murine leukemia virus (A-MuLV)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 449.45, ALogP -0.71, HBA 12, HBD 3, PSA 179.75, QED 0.42
Compound (SMILES): Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: NBMWPRRMWQRHDU-LSCFUAHRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 676.3, ALogP 0.92, HBA 16, HBD 8, PSA 317.46, QED 0.12
Compound (SMILES): C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIKey: WTOYNNBCKUYIKC-JMSVASOKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 15 to 45 mins in presence of NADPH
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.34, ALogP 3.9, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): COCCOc1cc2c(cc1OC(N)=O)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2
InChIKey: MSJRJLMALIAVGV-ROJWSESWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta HSD5 in HEK cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 485.62, ALogP 5.13, HBA 6, HBD 1, PSA 97.08, QED 0.46
Compound (SMILES): COCCOc1cc2c(cc1C#N)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2
InChIKey: DBERIEFIHOJVNL-NOPJHZOQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta HSD5 in HEK cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.61, ALogP 5.54, HBA 5, HBD 0, PSA 68.55, QED 0.44
Compound (SMILES): CNc1nccc(-c2nc(C3CCNCC3)[nH]c2-c2cccc(C(F)(F)F)c2)n1
InChIKey: RHBGODQVOKDULK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CKIdelta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.42, ALogP 4.06, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CC1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: RDGQRZYRTFWBJR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CKIdelta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.43, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18970 nM (pChEMBL 4.71999979019165)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CC(=O)c1ccc(O)c(CC=C(C)C)c1
InChIKey: QJAPFSSVKIZTMR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.27, ALogP 3.1, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@@H]2C3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC([C@@H]2O)N3C)cc(OC)c1OC
InChIKey: OWTUMFZGWWGYGZ-IHJRPKSHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human multi-drug resistant CEM/VBL100 cells assessed as restoration of chemosensitivity
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.62, ALogP 2.73, HBA 12, HBD 1, PSA 131.45, QED 0.31
Compound (SMILES): CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-DKYCYSLVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): COc1cc(C2C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: NEGLAHVNMIDVPL-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at rat GLP1 receptor expressed in HEK293 cells assessed as cAMP release
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1069.18
Compound (SMILES): COc1cc(C2C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at rat GLP1 receptor expressed in HEK293 cells assessed as cAMP release
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1077.16
Compound (SMILES): CC1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XVKHGUQJCRRKSC-WXIGGWTCSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human 1 unit topoisomerase 2alpha catalytic activity assessed as relaxation of 198 ng supercoiled pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NTWLPZMPTFQYQI-FLZFTVBESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DMUKCLRLPXYUKD-LICRDSFHSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human 1 unit topoisomerase 2alpha catalytic activity assessed as relaxation of 198 ng supercoiled pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 458.73, ALogP 6.11, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: HQEXEBOJLGCDNE-WYUZMBKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2192.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: BIPRZBFRCFOBDQ-KAGUSELOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 2163.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GEJZOQWGZOUEGF-KEINKNNPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 2204.51
Compound (SMILES): C[C@H](c1ccccc1)n1cncc1C(=O)N=[N+]=[N-]
InChIKey: XHTXFNBZNWDFBM-SECBINFHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Activity at human GABAA alpha-1-beta-2-gamma-2s receptor expressed in HEK293 cells assessed as effect on GABA-induced current at 3 uM by whole cell patch-clamp technique
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 241.25, ALogP 2.94, HBA 3, HBD 0, PSA 83.65, QED 0.47
Compound (SMILES): O=C1NS(=O)(=O)Nc2nc[nH]c21
InChIKey: BSAXWMSAVVOOHO-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of IMPCH activity of human wild-type ATIC
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 188.17, ALogP -1.19, HBA 4, HBD 3, PSA 103.95, QED 0.48
Compound (SMILES): O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JCAQMQLAHNGVPY-UUOKFMHZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of IMPCH activity of human wild-type ATIC
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.26, ALogP -2.99, HBA 10, HBD 6, PSA 209.54, QED 0.28
Compound (SMILES): Oc1cc(O)cc(/C=C/c2cc(C(Cc3cc(O)cc(O)c3)c3ccc(O)cc3O)c(O)cc2O)c1
InChIKey: JABUEXRBDJUPEK-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 488.49, ALogP 4.88, HBA 8, HBD 8, PSA 161.84, QED 0.18
Compound (SMILES): O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IHLOTZVBEUFDMD-UUOKFMHZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of IMPCH activity of human wild-type ATIC
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.28, ALogP -3.11, HBA 9, HBD 5, PSA 163.01, QED 0.38
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.21, ALogP -2.71, HBA 9, HBD 6, PSA 203.38, QED 0.31
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1NC=O
InChIKey: ABCOOORLYAOBOZ-KQYNXXCUSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of IMPCH activity of human wild-type ATIC
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.22, ALogP -2.72, HBA 9, HBD 6, PSA 206.46, QED 0.22
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3cccc4c(C)c[nH]c34)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: MYMSKXFGXABEON-OYYFJIJNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Activation of FKBP12-rapamycin binding domain I2021T mutant in african green monkey COS1 cells after 16 hrs assessed as induction of secreted alkaline phosphatase expression assay
Measurement: EC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1013.32
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c2c[nH]c3c(C)cccc23)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@H](O)[C@H](C)/C=C(\C)[C@H]1O
InChIKey: PSLNMAUXUJLNBW-OUPLBGLBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase expressed in human HEK293 cells by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1017.36
Compound (SMILES): Oc1cc(O)cc(CC(c2ccc(O)cc2O)c2c(O)cc(/C=C/c3ccc(O)cc3O)cc2O)c1
InChIKey: PKNYNWYISFVUKM-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 488.49, ALogP 4.88, HBA 8, HBD 8, PSA 161.84, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(N)=O
InChIKey: XVOCEQLNJQGCQG-ACRSGXKRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1516.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YFSSMBIPKDBQSL-CLZHSDMDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 762.96, ALogP 3.52, HBA 6, HBD 8, PSA 217.09, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: GHJBYAJFOUQNRR-MQYLJLIZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 919.14, ALogP 2.27, HBA 8, HBD 12, PSA 308.09, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: RGMLIBBPSJGIRX-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in african green monkey COS7 cells assessed as constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 900.1, ALogP 2.97, HBA 8, HBD 10, PSA 274.87, QED 0.05