lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: IUYJFZKRWYQEIU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 377.47, ALogP 4.54, HBA 4, HBD 1, PSA 82.85, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CNc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: NZQGAGXQETXNSM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 364.43, ALogP 3.46, HBA 5, HBD 2, PSA 94.88, QED 0.72
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(C(=O)O)cc(O)c2O)o1
InChIKey: HXQWMFNNLUEWLI-WZUFQYTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 363.37, ALogP 2.54, HBA 7, HBD 4, PSA 120, QED 0.37
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: BQWHVVBPNCBRDL-POHAHGRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 330.32, ALogP 1.7, HBA 5, HBD 4, PSA 111.8, QED 0.5
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/OC)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: ONZDNBGTAVEQQN-FJXLOMMUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Mus musculus
UniProt: P16054
Assay: Inhibition of mouse recombinant PKCepsilon expressed in Sf9 insect cells
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 396.52, ALogP 2.25, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/N(c2ccccc2)c2ccc3ccccc3c2)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: PBODNUVAXAPXJH-YTOGWHTISA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Mus musculus
UniProt: P16054
Assay: Inhibition of mouse recombinant PKCepsilon expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.77, ALogP 6.59, HBA 6, HBD 3, PSA 98.07, QED 0.27
Compound (SMILES): C[C@@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: UAXWQASUOFZAIW-RXMQYKEDSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Mus musculus
UniProt: P16054
Assay: Inhibition of mouse recombinant PKCepsilon expressed in Sf9 insect cells
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.26, ALogP 1.34, HBA 7, HBD 5, PSA 135.29, QED 0.46
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: YUVCACNTQJHROF-ZCFIWIBFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Mus musculus
UniProt: P16054
Assay: Inhibition of mouse recombinant PKCepsilon expressed in Sf9 insect cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 330.29, ALogP 1.99, HBA 7, HBD 4, PSA 124.29, QED 0.57
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O
InChIKey: VNAWZSWHDQAJAB-RXMQYKEDSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Mus musculus
UniProt: P16054
Assay: Inhibition of mouse recombinant PKCepsilon expressed in Sf9 insect cells
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 346.29, ALogP 1.7, HBA 8, HBD 5, PSA 144.52, QED 0.44
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UEBDDJDCLTYODS-VAPIBPPKSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.74, ALogP 6.15, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(OS(=O)(=O)[O-])c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O.[Na+]
InChIKey: DLMGGBYPVUEYRS-GHCZSDNOSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in rat brain
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 744.46, ALogP 3.16, HBA 12, HBD 6, PSA 207.21, QED 0.04
Compound (SMILES): COc1cc2c(c3c1C=COC=C3)O[C@@H](C(C)(C)O)C2
InChIKey: SOTPZHKVANVGAN-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle microsomes assessed as reduction of PGE2 formation
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 274.32, ALogP 2.74, HBA 4, HBD 1, PSA 47.92, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)C[C@@]23CC[C@@]4(C(=O)O)CC[C@@H](C)[C@H](C)[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)ccc1O
InChIKey: CEDIUSJLGQLBRO-ARAGGUTRSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 632.88, ALogP 8.46, HBA 5, HBD 3, PSA 104.06, QED 0.21
Compound (SMILES): COc1cc(/C=C\C(=O)C[C@@]23CC[C@@]4(C(=O)O)CC[C@@H](C)[C@H](C)[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)ccc1O
InChIKey: CEDIUSJLGQLBRO-ITVDRDEASA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 632.88, ALogP 8.46, HBA 5, HBD 3, PSA 104.06, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MJZYILIXAGAWLU-MQAMVIOKSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 602.86, ALogP 8.59, HBA 4, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CC(=O)/C=C\c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MJZYILIXAGAWLU-QDPBTVMJSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 602.86, ALogP 8.59, HBA 4, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(CC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NOTLGMDYQMIWNO-ZBFFZJPBSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 602.86, ALogP 8.45, HBA 4, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(CC(=O)/C=C\c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NOTLGMDYQMIWNO-RZNKELFPSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 602.86, ALogP 8.45, HBA 4, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)C[C@@]23CC[C@@]4(C(=O)O)CCC(C)(C)C[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)ccc1O
InChIKey: VFJODNONXFOWFG-IWFHGSTGSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 632.88, ALogP 8.6, HBA 5, HBD 3, PSA 104.06, QED 0.21
Compound (SMILES): COc1cc(/C=C\C(=O)C[C@@]23CC[C@@]4(C(=O)O)CC[C@@H](C)C[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)ccc1O
InChIKey: XPFZMNVQNXAVPE-SLRGQNDKSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLCgamma1
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 618.86, ALogP 8.21, HBA 5, HBD 3, PSA 104.06, QED 0.22
Compound (SMILES): COc1cc2cc(C(C)(C)O)oc2c2c1C=COC=C2
InChIKey: KXZSEWYHQCKWLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle microsomes assessed as reduction of PGE2 formation
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.3, ALogP 3.64, HBA 4, HBD 1, PSA 51.83, QED 0.91
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
InChIKey: HTNVFUBCWIYPJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.46, ALogP 6.54, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)c2csc(n2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2
InChIKey: VJSNPXXBMRWPEJ-CEDBRAGKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 691.7, ALogP 5.52, HBA 11, HBD 3, PSA 156.81, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: ZBOKFHZIWKIWRZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
InChIKey: WUJVPODXELZABP-FWJXURDUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 685.07, ALogP 5.53, HBA 8, HBD 6, PSA 145.94, QED 0.07
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@H]2c3cc4c(cc3CN3CC=C([C@H]1O)[C@H]23)OCO4
InChIKey: ZQLQBAUVRGDBJL-BIVLZKPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by microplate assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 317.34, ALogP 0.37, HBA 6, HBD 2, PSA 71.39, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@@H](OC(=O)C(C)C)[C@]21C
InChIKey: PWYOXBDEJSNBHD-BROSZKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membrane
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 458.55, ALogP 4.01, HBA 7, HBD 0, PSA 95.97, QED 0.36
Compound (SMILES): CCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@]12C
InChIKey: SOZYLLOAOCBQFQ-GUNDZKFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membrane
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.52, ALogP 3.76, HBA 7, HBD 0, PSA 95.97, QED 0.37
Compound (SMILES): CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@]431)C2=O
InChIKey: XCRBRZWMQVMPIY-OQOGLVOPSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@H](OC(=O)c4ccc(O)cc4)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: BTSDTWZLDJUDMR-VICZHGOXSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.64, ALogP 4.59, HBA 9, HBD 2, PSA 128.59, QED 0.22
Compound (SMILES): CCC(C)CCCCCCCCCCC(=O)O
InChIKey: XKLJLHAPJBUBNL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  42030 nM (pChEMBL 4.375999927520752)
Descriptors: MW 242.4, ALogP 5.02, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c(C(=O)CCc3ccccc3)c(O)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
InChIKey: XQVKQEFQGYTUAR-VHBRHXFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 874.71, ALogP 3.02, HBA 21, HBD 12, PSA 357.19, QED 0.05
Compound (SMILES): O=C1OC[C@H]2O[C@@H](Oc3cc(O)c(C(=O)CCc4ccccc4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: UJNCWORGHSATHA-XWSAIMBSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity evaluated in the HCV NS3 protease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 722.61, ALogP 2.04, HBA 17, HBD 10, PSA 290.43, QED 0.08
Compound (SMILES): C[C@]1(CO)CCC[C@]2(C)[C@H]3CC[C@@H]4C(O)O[C@@H](C5=CC(=O)OC5O)C[C@H]4[C@]3(C)CC[C@H]12
InChIKey: ILNQYSBBUXQHRX-YJOYYSTDSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human synovial secretory PLA2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.57, ALogP 3.14, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIKey: KTAQQSUPNZAWEY-OSPHWJPCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 452.55, ALogP 5.91, HBA 6, HBD 2, PSA 85.22, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c(O)c(OC)c3-2)CCN1C
InChIKey: HRPJZDTZANKXQI-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.83, ALogP 3.52, HBA 5, HBD 2, PSA 62.16, QED 0.86
Compound (SMILES): CC(=O)O[C@H]1C2=C([C@H](O)C[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@]2(O)[C@H]1OC(C)=O
InChIKey: PLCXDTMXCFEKKN-SQXGGVHUSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human recombinant IL8 type A receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.73, ALogP 4.7, HBA 7, HBD 3, PSA 113.29, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)C[C@H]3O
InChIKey: ICLBGXNCCPNRNO-GKZMMRKQSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human recombinant IL8 type A receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 576.77, ALogP 5.27, HBA 8, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): CC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(C)CC[C@H](O)C[C@]12O
InChIKey: CEJPYZZCYLZKRP-ANNVCDRBSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human recombinant IL8 type A receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.68, ALogP 5.18, HBA 5, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-SSVAQFLFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)C[C@@H](O)[C@@H]12
InChIKey: HPWIQVUWCVVCFJ-VDXKCRADSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 268.4, ALogP 2.35, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CC1(C)CC[C@H](O)[C@]2(C)[C@H]3CCO[C@]3(C)C[C@@H](O)[C@@H]12
InChIKey: RHUCHGBHUNBWKC-XHTZBMAASA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 268.4, ALogP 2.35, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIKey: YUFFSWGQGVEMMI-JLNKQSITSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.51, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: VCEYVQJHAJGATA-MBCQSGEESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.66, ALogP 2.52, HBA 8, HBD 2, PSA 113.37, QED 0.41
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: VCEYVQJHAJGATA-ZPRGDDEXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.66, ALogP 2.52, HBA 8, HBD 2, PSA 113.37, QED 0.41
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)C(=C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: HHIRMXJEGFWTGN-VHQOBAGBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.65, ALogP 2.79, HBA 8, HBD 2, PSA 113.37, QED 0.33
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: NNQZZZKSYAIGAN-XUSXYMRCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.66, ALogP 1.64, HBA 9, HBD 3, PSA 133.6, QED 0.34
Compound (SMILES): COC(=O)[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HDWYAPCZHCDUNP-JVZQWSIASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): COC1Oc2cc(O)ccc2-c2c1oc1cc(O)c(C)c(O)c1c2=O
InChIKey: ZESAOJOQKPXOPG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): CCCC(CC(=O)O)C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)C(C)CC)(C1=O)C3=O
InChIKey: FCICWQITHHIQIK-AZCNDVSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor in human A549 cells assessed as effect on GRE promoter response by luciferase reporter assay
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 544.73, ALogP 5.83, HBA 6, HBD 2, PSA 117.97, QED 0.25
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Positive allosteric modulation of recombinant human glycine receptor alpha1 expressed in HEK293 cells assessed as increase in glycine-induced current at -60 mV holding potential by whole cell patch-clamp method
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C/C(=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1
InChIKey: YKTQNXNBVRMYNF-VFZUQKNSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.52, ALogP 5.15, HBA 7, HBD 4, PSA 124.29, QED 0.14
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YGRSMNBLJITOFR-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.55, ALogP 4.17, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): CCCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: GLJAGYKLNFFXBG-ASOMPUMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.58, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CNC(=O)OC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JODBVJVNPFVUOM-XQTMCEGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 547.6, ALogP 3.5, HBA 10, HBD 1, PSA 147.44, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Cc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RSHBENYJPBXWBU-MGRBCCQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.57, ALogP 4.22, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XAUWWWKKHWDDCL-SZMQIRGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.59, ALogP 4.61, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RIGQVRMYJQJFRQ-DJGQEPPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 3.84, HBA 9, HBD 0, PSA 126.18, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QIJUYZDKQHTIAN-NAVRMEBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 544.62, ALogP 4.15, HBA 9, HBD 0, PSA 126.18, QED 0.4
Compound (SMILES): O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIKey: CVULDJMCSSACEO-VMPREFPWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 506.6, ALogP 4.61, HBA 4, HBD 2, PSA 84.5, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CC/C(C)=C/CC1
InChIKey: SSBZLMMXFQMHDP-REDNKFHQSA-N
Target: Heat sensitive channel TRPV3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QYD9
Assay: Activation of rat TRPV3 overexpressed in HEK293 cells assessed as increase in 2-aminoethoxydiphenyl borate-induced intracellular calcium concentration by Fluo-4AM dye-based spectrofluorometry
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.49, ALogP 5.17, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@H]1C[C@H](N)CC2=C1C(=O)[C@@H]1[C@@H](CCN3CCC[C@@H]13)O2
InChIKey: AOYSDZUESPFRDD-NAYUARGSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK293 cells
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 276.38, ALogP 1.45, HBA 4, HBD 1, PSA 55.56, QED 0.73
Compound (SMILES): C[C@H]1C[C@H](O)CC2=C1C(=O)[C@@H]1[C@@H](CCN3CCC[C@@H]13)O2
InChIKey: WNDBXOYUMYCREE-NAYUARGSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK293 cells
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 277.36, ALogP 1.48, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1cc(-c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(OC)c1O
InChIKey: IFVMNCUQIWXERP-LWUBGYQZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 424.4, ALogP -0.04, HBA 10, HBD 6, PSA 158.3, QED 0.37
Compound (SMILES): C[C@H]1CC=CC2=C1C(=O)[C@@H]1[C@@H](CCN3CCC[C@@H]13)O2
InChIKey: RETGXUCYBMOWOH-MEDZGJRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK293 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O)=C1/C(=O)N[C@H](C[C@](C)(O)C(=O)O)C1=O
InChIKey: MUDQVVPCPYQCHC-UPZXKQCMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in mouse 3T3 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.57, ALogP 3.38, HBA 5, HBD 4, PSA 123.93, QED 0.22
Compound (SMILES): C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O)=C1/C(=O)N[C@H](C[C@@](C)(O)C(=O)O)C1=O
InChIKey: MUDQVVPCPYQCHC-FRNHIKLPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in mouse 3T3 cells
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 447.57, ALogP 3.38, HBA 5, HBD 4, PSA 123.93, QED 0.22
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
InChIKey: SPWBEELZNSXNME-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1)) neuraminidase H274Y mutant expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: FITSQGVBTPBMCU-CMAQPADGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 23950 nM (pChEMBL 4.619999885559082)
Descriptors: MW 578.53, ALogP 2.02, HBA 12, HBD 6, PSA 196.35, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HIVMDOSHUCWOJU-CMAQPADGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.53, ALogP 2.02, HBA 12, HBD 6, PSA 196.35, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
InChIKey: CGRSWPSYXURRMV-LJFOHRRRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 724.67, ALogP 3.99, HBA 14, HBD 6, PSA 222.65, QED 0.09
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-VOHNXBSUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: AAWZDTNXLSGCEK-WYWMIBKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP -2.32, HBA 5, HBD 5, PSA 118.22, QED 0.32
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(Cc3cc(OC(C)=O)ccc3O)[C@@H](C)CC[C@]12C
InChIKey: DGNYBWKDKZPJTB-RAKGIWIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 356.51, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: VALTWXVTFHGVHS-ILVSVAAVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.49, ALogP 4.42, HBA 7, HBD 5, PSA 127.45, QED 0.32
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O
InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
InChIKey: KPQMCAKZRXOZLB-KOIHBYQTSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.3, ALogP 1.6, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-IIIYPXSQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human recombinant DNA topoisomerase1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-ORAHPGNNSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 210.27, ALogP 2.41, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-SRGJGADKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant CB2 receptor (unknown origin) expressed in cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 9044 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-VSRLVKTQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in HEK293-EBNA cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BIALAUUMSWBKIU-AYDIKMHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat spleen membranes after 60 mins by scintillation counting method
Measurement: Ki = 10994 nM (pChEMBL 4.960000038146973)
Descriptors: MW 249.4, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.28
Compound (SMILES): CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OCC(O)C(C)(C)O)c1O
InChIKey: AXMCRMUBMNEKLN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimera tenella CGMP-dependent protein kinase by radiometric assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.51, ALogP 3.47, HBA 7, HBD 4, PSA 124.29, QED 0.27
Compound (SMILES): CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc2c1OC(C(C)(C)O)CO2
InChIKey: DYNXQZCWMXLZCW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimera tenella CGMP-dependent protein kinase by radiometric assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.49, ALogP 4.16, HBA 6, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-VOWDTJCUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]F3-methylAA from human LXRalpha expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): Oc1c(Br)cc(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1O
InChIKey: CVTMBOIHOUULML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 34410 nM (pChEMBL 4.460000038146973)
Descriptors: MW 626.71, ALogP 5.91, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12
InChIKey: OXVVLWOQGFZGEO-OALUTQOASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus pyruvate kinase by coupled lactate dehydrogenase continuous assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.18, ALogP 4.68, HBA 2, HBD 4, PSA 72.71, QED 0.33
Compound (SMILES): O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIKey: NHKCCADZVLTPPO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 600.71, ALogP 0.85, HBA 9, HBD 6, PSA 208.92, QED 0.22
Compound (SMILES): O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChIKey: SXTGVXKFOVZYIK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 586.69, ALogP 0.46, HBA 9, HBD 6, PSA 208.92, QED 0.22
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: PKJBSZTYNDRXEQ-VOHNXBSUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24[C@H](O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C1
InChIKey: QIIQIIUEZGRUMJ-IXDUNUBMSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 518.69, ALogP 4.18, HBA 7, HBD 2, PSA 94.45, QED 0.5
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H]3O[C@@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O
InChIKey: CLRGSPLGNCTOOL-YKVVPRMGSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 520.71, ALogP 3.81, HBA 7, HBD 3, PSA 105.45, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H]3O[C@]5(C[C@H](C)C(C)(C)O5)[C@](C)(O)[C@@H]34)[C@@]2(C)C[C@H]1O
InChIKey: CLRGSPLGNCTOOL-AYFPVZIASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 520.71, ALogP 3.81, HBA 7, HBD 3, PSA 105.45, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O
InChIKey: HRJBSUKSBJIMML-DVPIGBGPSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 520.71, ALogP 3.81, HBA 7, HBD 3, PSA 105.45, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C[C@@H]1O
InChIKey: HRJBSUKSBJIMML-JQXFSTGHSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.71, ALogP 3.81, HBA 7, HBD 3, PSA 105.45, QED 0.45
Compound (SMILES): C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-FELJEYOCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: BCZIXMFNQQMCFI-LMGJWPTFSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.67, ALogP 3.24, HBA 6, HBD 4, PSA 99.38, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LFKQVVDFNHDYNK-FOXCETOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.45, ALogP 0.13, HBA 11, HBD 7, PSA 186.37, QED 0.16
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DTOUWTJYUCZJQD-UJERWXFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09