lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: PIXHQGLHFSYQEU-JSKSTBSASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 796.78, ALogP 6.14, HBA 14, HBD 5, PSA 181.11, QED 0.06
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: DERHYILBHUKLGL-VMPBLTEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 810.8, ALogP 6.53, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: PUUSAKGGLAKPAJ-HXBCBVSGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 824.83, ALogP 6.92, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT peptide as substrate after 1 hr by Transcreener assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: FHEOPZZFNWUQEY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human LXRbeta ligand binding domain
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.49, ALogP 5.95, HBA 4, HBD 0, PSA 59.92, QED 0.38
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: AKKCGLXULFRAET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CBYYDCDFSINGQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 575.64, ALogP 5.42, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1ONCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CUVIWZMOEZNKMO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 576.63, ALogP 4.88, HBA 7, HBD 2, PSA 102.32, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: ODDJYDFHXSKXHR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.58, ALogP 4.27, HBA 6, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1cccc(N2CCOCC2)c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: VVWKJHLPHXOIBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 610.68, ALogP 4.11, HBA 8, HBD 1, PSA 102.76, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OMDGJDQUQYVXBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 541.58, ALogP 4.11, HBA 7, HBD 1, PSA 99.52, QED 0.27
Compound (SMILES): CN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIKey: ZWOPMKWUZFDTBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 554.62, ALogP 4.16, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1
InChIKey: XFEQJTJHYVKTOT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.64, ALogP 5.24, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): O=C(CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KQZKVHKRCBRXPF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 594.68, ALogP 5.01, HBA 6, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
InChIKey: WLWLJPIELFZZBY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 626.68, ALogP 6.63, HBA 6, HBD 1, PSA 105.49, QED 0.17
Compound (SMILES): O=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: LIBMRMOJDPGDBB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 602.66, ALogP 6.15, HBA 6, HBD 1, PSA 94.59, QED 0.18
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: KUXXGWVHTMGCMA-FJIJXJHWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
InChIKey: ICIJDHUPWYQXGB-LMXNTIJMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human GST-tagged PRMT1-mediated arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-AdoMet by scintillation counting
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 769.77, ALogP 8.33, HBA 12, HBD 7, PSA 268.87, QED 0.05
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-QGZVFWFLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1cccs1
InChIKey: IXIHJBRQCPWVRD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 319.44, ALogP 3.48, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: OXBFBPQXYBLXFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: YHMBQJOVILGZDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.47, ALogP 3.52, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: WLAAJJZNAFKAMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of recombinant human His6-tagged PARP15 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: KVWNWTZZBKCOPM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.17, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: DKVRNHPCAOHRSI-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation by luciferase-based luminometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 537.21, ALogP -3.54, HBA 14, HBD 7, PSA 292.92, QED 0.13
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: SBASPRRECYVBRF-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction in ARCA mRNA cap-dependent translation measured after 60 mins by luciferase reporter gene based luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.23, ALogP -3.66, HBA 12, HBD 6, PSA 246.39, QED 0.18
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AOKQNZVJJXPUQA-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction in ARCA mRNA cap-dependent translation measured after 60 mins by luciferase reporter gene based luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.25, ALogP -3.77, HBA 10, HBD 5, PSA 199.86, QED 0.26
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: WMKJRKYLDWLLPS-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in absence of KKRYDREFLLGFQFIFA
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.35, ALogP -2.26, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(Cc1ccc(O)n[n+]1[O-])C(=O)O
InChIKey: JIGIMLJTWNZFQN-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Agonist activity at recombinant GluA3 receptor flip isoform expressed in Xenopus oocytes
Measurement: EC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 199.17, ALogP -1.62, HBA 5, HBD 3, PSA 123.38, QED 0.4
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(C#N)cc2)CC1
InChIKey: AIALBPYHYGYYRB-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Activity at human recombinant GluA3 receptor flip isoform expressed in HEK293 cells assessed as effect on glutamate-induced calcium flux by Fluo-4/AM staining-based fluorescence assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 348.51, ALogP 3.8, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
InChIKey: LGSOBLATILGMLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1
InChIKey: JJPCSTPDDPYYQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FTNICLJXPYLDAH-GOTSBHOMSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 636.8, ALogP -2.05, HBA 10, HBD 12, PSA 282.83, QED 0.03
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN)cc21
InChIKey: SAJJWJQNKYDEPD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.38, ALogP 0.66, HBA 9, HBD 3, PSA 141.9, QED 0.59
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21
InChIKey: RSPNZJWTRZTYCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 369.43, ALogP 1.1, HBA 9, HBD 3, PSA 141.9, QED 0.57
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: WQJYOLLPRXNMCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: SIZCWNYHKIDIFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.65, ALogP 3.99, HBA 9, HBD 2, PSA 126.74, QED 0.46
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OTEZFXTVGGVQLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.65, ALogP 3.8, HBA 9, HBD 2, PSA 126.74, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OLGUTDPLQANPCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.68, ALogP 4.19, HBA 9, HBD 2, PSA 126.74, QED 0.47
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: UMLQEUFOJFONRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain cerebral cortex
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 404.51, ALogP 2.59, HBA 4, HBD 1, PSA 55.89, QED 0.78
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IARDVIOHDKSEPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain cerebral cortex
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.96, ALogP 3.25, HBA 4, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21
InChIKey: JHBURLBWOXZZGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.47, ALogP 1.8, HBA 9, HBD 2, PSA 119.12, QED 0.64
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21
InChIKey: UZANYRRVDZSQGV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCN)cc21
InChIKey: AZQPVODZWGLBAX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 6224 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: XATUHDUVAWBHDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: OUXGCTLOLJELQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain cerebral cortex
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.69
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NKVHCNUWDQBXDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain cerebral cortex
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-MRXNPFEDSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-KRWDZBQOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XRVMPTWWKLKLPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal MBP-tagged SARS CoV-2 Main protease by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.26, ALogP 1.06, HBA 7, HBD 0, PSA 82.67, QED 0.66
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
InChIKey: LEEDRVGVQYVFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor by radioligand displacement assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 359.43, ALogP 3.1, HBA 3, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC
InChIKey: NILAHWJMFWKLKH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.27, ALogP 0.46, HBA 6, HBD 2, PSA 102.96, QED 0.62
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: NDUVSANREQEDRE-CQSZACIVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.46, ALogP 2.91, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(F)c1
InChIKey: LMQNBSXCIOOYRS-XYLBCIRHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1c(F)cccc1F
InChIKey: UJXZIZJAELMUHW-RIVGWTAASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1F
InChIKey: KUBVRBHREBOZQR-JNXJTYLLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIKey: YRLWOUXQTIDPEK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting
Measurement: EC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: RMDMQWBLROBEJO-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 561.5, ALogP 5.67, HBA 5, HBD 4, PSA 130.69, QED 0.18
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: BZFJGKHIEZMTSV-TZDUGODVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 471.59, ALogP 4.18, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: LXNKUNKMYYJPKD-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting
Measurement: EC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 547.47, ALogP 5.62, HBA 5, HBD 4, PSA 130.69, QED 0.2
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
InChIKey: MCQOPISOSREHDL-GIEZCARCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.51, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: KYVLHNVULSKMIS-PAUUBVRYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 460.54, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: HSGLTPLGLIYMNU-OLJFDCSVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 456.58, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VDHXRGDGOVVIMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 417.35, ALogP 5.27, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)CC/C1=C\c1cccc(Br)c1
InChIKey: MQKBSTJEWWWOFG-KAVGSWPWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testis microsomes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: KKTHHIRXFOJWCS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-GTEYUELZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1
InChIKey: BNOUVZFACHIVHD-JYFOCSDGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): c1ccc(CCN2CCN(c3cccnc3)CC2)cc1
InChIKey: NCDRSYOPVDJKAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.38, ALogP 2.45, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: SENQJQAENBTXOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1
InChIKey: CDIOXDOXJQDENS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 595.68, ALogP 6.9, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)cc2)CC1
InChIKey: OPHRYHXTWRJEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 636.73, ALogP 6.94, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIKey: MBYBHGUQPPLBRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 614.78, ALogP 6.59, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIKey: JPSXZEQQHPNTNX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 573.73, ALogP 6.55, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CCNC4)n2)c1
InChIKey: NWGRWOHGDXCBOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 557.68, ALogP 6.09, HBA 8, HBD 3, PSA 96.24, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)O
InChIKey: NAPHUBPIUWHFCT-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 215.19, ALogP 1.08, HBA 2, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: YKGVGRQMFLSEFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta in HEK293 cells assessed as Gal4 transactivation
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: FDJJARVXDSULJD-GABJWQMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 754.7, ALogP 4.97, HBA 14, HBD 5, PSA 181.11, QED 0.08
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: DERHYILBHUKLGL-VMPBLTEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 810.8, ALogP 6.53, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: AKKCGLXULFRAET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CBYYDCDFSINGQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 575.64, ALogP 5.42, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1ONCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CUVIWZMOEZNKMO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 576.63, ALogP 4.88, HBA 7, HBD 2, PSA 102.32, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: ODDJYDFHXSKXHR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 525.58, ALogP 4.27, HBA 6, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1cccc(N2CCOCC2)c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: VVWKJHLPHXOIBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 610.68, ALogP 4.11, HBA 8, HBD 1, PSA 102.76, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OMDGJDQUQYVXBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.58, ALogP 4.11, HBA 7, HBD 1, PSA 99.52, QED 0.27