lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=N)N(C)/C(=N/c2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)C1=O
InChIKey: RZKRATQHPLTYSI-GQZUJQTPSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 488.5, ALogP 2.43, HBA 9, HBD 1, PSA 114.5, QED 0.59
Compound (SMILES): CCCCCCCCC#C/C=C\CCCCCC(=O)O
InChIKey: BWSIKEZDJMZITO-QXMHVHEDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.44, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CCCCCCCCC#C/C=C/CCCCCC(=O)O
InChIKey: BWSIKEZDJMZITO-VAWYXSNFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.44, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)O
InChIKey: RGTIBVZDHOMOKC-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCCCCCC#CC#CCCCCCC(=O)O
InChIKey: LDZUDUYCHODRLO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.42, ALogP 4.78, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCCCC#CC#CCCCCCC(=O)O
InChIKey: UDDQRZKIDJCZJF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 220.31, ALogP 3.22, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCCCCCCCC#CC#C/C=C/CCCC(=O)O
InChIKey: IGVKWAAPMVVTFX-BUHFOSPRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.4, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CCCCCCCCC#CC#C/C=C\CCCC(=O)O
InChIKey: IGVKWAAPMVVTFX-YPKPFQOOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.4, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CCCCCCCCC#CC#CC1OC1CCCC(=O)O
InChIKey: XLDNBXDVNANPCY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.4, ALogP 3.77, HBA 2, HBD 1, PSA 49.83, QED 0.38
Compound (SMILES): CCCCCCCCC#CC#CC(O)CCCCC(=O)O
InChIKey: APWVQFPFWVNZPF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGCoA reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 292.42, ALogP 3.75, HBA 2, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): C[C@H]1[C@H](c2ccc(O)c(O)c2)c2cc(O)c(O)cc2C[C@H]1C
InChIKey: MUBLYIKZGKHTMF-CLFVBBPSSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells by assessed as 14C-uric acid uptake preincubated for 5 mins followed by 14C-uric acid addition and measured after 10 mins by liquid scintillation counting method
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 300.35, ALogP 3.47, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey: IEGUQQKIFBYXLG-CDIXLCFRSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant by fluorescence emission spectrophotometric analysis
Measurement: Kd = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.66, ALogP 7.41, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): CCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O
InChIKey: AVXBWZLPMWIFHX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 432.47, ALogP 3.8, HBA 8, HBD 4, PSA 149.2, QED 0.46
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C=O)=C\C=C\C2=CC(=O)O[C@H]2O)C(C)(C)CCC1
InChIKey: CNZFPEKVGJSRBD-DBNLUOHASA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: B7UUK1
Assay: Inhibition of bee venom PLA2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.54, ALogP 5.5, HBA 4, HBD 1, PSA 63.6, QED 0.18
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PLYRYAHDNXANEG-QMWPFBOUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.27, ALogP -2.23, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](CO)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O
InChIKey: VSRMYECBCGPXAW-SIVHJCNUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1117.24
Compound (SMILES): CC12CCC(CC1)C(C)(C)O2
InChIKey: WEEGYLXZBRQIMU-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 154.25, ALogP 2.74, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: OTLZRRUHHNDQIU-AMJYKMBKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 652.56, ALogP -1.12, HBA 17, HBD 9, PSA 275.5, QED 0.11
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)ccc1O
InChIKey: HVTVSIKZCOWXGV-HWXBTJPQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 666.59, ALogP -0.81, HBA 17, HBD 8, PSA 264.5, QED 0.14
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](CO[C@]2(COC(C)=O)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IWFNDNSEUAIXJM-KVWRXITHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 712.65, ALogP -0.53, HBA 18, HBD 3, PSA 246.18, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](CO[C@]2(COC(C)=O)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KWQIIMNNVXVFMQ-DCILAAIQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 670.62, ALogP -1.1, HBA 17, HBD 4, PSA 240.11, QED 0.11
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HKNBJSRIYRDSLB-MIORVHIISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 756.66, ALogP -2.84, HBA 20, HBD 12, PSA 328.35, QED 0.1
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FYBMGZSDYDNBFX-KLUVJTJFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIKey: UXXAEVMOIUAYQT-UFGFRKJLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 462.41, ALogP 0.79, HBA 11, HBD 6, PSA 179.28, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QYNZDAXHBDWWFS-GZOAODGCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 602.86, ALogP 8.47, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QYNZDAXHBDWWFS-BECYFJCGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.86, ALogP 8.47, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): O=C(CCc1ccccc1)C[C@@H]1C[C@@H](c2ccccc2)c2c(cc(/C=C/c3ccccc3)oc2=O)O1
InChIKey: IAIGBNIWSBFKNA-FIACUDKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Potsdam/15/81 (H1N1) neuraminidase
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 476.57, ALogP 6.69, HBA 4, HBD 0, PSA 56.51, QED 0.28
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1
InChIKey: SVTCZHIDEDUTBH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.42, ALogP 4.14, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): C=CCc1cc(OC)c2c(c1)OCO2
InChIKey: BNWJOHGLIBDBOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 192.21, ALogP 2.15, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O
InChIKey: BGXFQDFSVDZUIW-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition for 20 mins by absorbance based analysis
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-GPTZEZBUSA-J
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CCN2CCC[C@@H]12
InChIKey: AVBKRVFZNFJQBK-FVCCEPFGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in insect Sf9 cells
Measurement: IC50 > 5517 nM (pChEMBL 5.257999897003174)
Descriptors: MW 255.36, ALogP 1.42, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O
InChIKey: LSSNBHGWOAHIQS-LSDHHAIUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 2.72, HBA 8, HBD 1, PSA 92.68, QED 0.69
Compound (SMILES): COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC
InChIKey: ADGULOHTKSMBCP-PXAQALGRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 2.82, HBA 8, HBD 1, PSA 84.84, QED 0.68
Compound (SMILES): CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChIKey: CTXCWPVELDJQRF-GWCFXTLKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 2.48, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC1=C[C@@H](O)[C@@]23O[C@]2(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]13
InChIKey: QKIQAUSGMKJYFS-CWFCOSEVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.3, ALogP 1.49, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CO[C@@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: UUUXPUGZNDRYSV-GCKMJXCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 3.16, HBA 6, HBD 0, PSA 55.38, QED 0.81
Compound (SMILES): O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IQAMTZLKUHMPPE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): COc1cc(C[C@H]2C(O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: SOCNBZCAGNYAED-OKFXBHNASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.44, ALogP 2.81, HBA 7, HBD 1, PSA 75.61, QED 0.76
Compound (SMILES): COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: VUNCHONBJWJYID-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.5, ALogP 3.31, HBA 8, HBD 0, PSA 81.68, QED 0.51
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(C)=O
InChIKey: AQZHZTTUVYQMIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 1.84, HBA 4, HBD 0, PSA 44.76, QED 0.77
Compound (SMILES): CCOc1cc(C[C@H]2COC(O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc2c1OCO2
InChIKey: PPKABVGOUVBEEX-HSQXHLSASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 87900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 446.5, ALogP 3.21, HBA 8, HBD 1, PSA 84.84, QED 0.63
Compound (SMILES): COc1cc(C[C@H]2COC(O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: PIYHDSUVUSVLGU-HSQXHLSASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.51, ALogP 3.1, HBA 8, HBD 1, PSA 84.84, QED 0.59
Compound (SMILES): COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: FDHFWHRGVDRJIK-IRXDYDNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.46, ALogP 2.44, HBA 7, HBD 2, PSA 86.61, QED 0.63
Compound (SMILES): COc1cc(OC)c(C(=O)C(C)=O)cc1OC
InChIKey: UUZQHDNTPXKEID-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.24, ALogP 1.48, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: XMLWGUKRPGLJGA-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 2.7, HBA 7, HBD 2, PSA 94.45, QED 0.7
Compound (SMILES): COc1cc([C@H]2OC[C@@H]3C(c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O
InChIKey: VJOBNGRIBLNUKN-ITZZLVQVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 2, PSA 86.61, QED 0.81
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: GJDPGFHVEKFXEZ-SQIWNDBBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 295.47, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC/C=C/C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: HSFPMLIZJAVYHM-NPNWTSAVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 291.43, ALogP 3.68, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)CO
InChIKey: OHLQBKZXSJYBMK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.44, ALogP 3.01, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1
InChIKey: BIEZSEGUHJMPKG-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.56, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.26
Compound (SMILES): COc1ccc(C[C@H]2NCCc3cc(O)c(OC)cc32)cc1
InChIKey: HIMHLENXDBHLCU-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat striatal dopamine D2 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCc1cccc(O)c1
InChIKey: IFGRPNIAGKTMCH-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1 at 125 ug/mL
Measurement: IC50 = 87950 nM (pChEMBL 4.059999942779541)
Descriptors: MW 276.46, ALogP 6.25, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: MBYNDKVOZOAOIS-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1 at 125 ug/mL
Measurement: IC50 = 74020 nM (pChEMBL 4.130000114440918)
Descriptors: MW 374.57, ALogP 7.28, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-BVFBBISOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity against alpha-7 nAChR (nicotinic acetylcholine receptor) using [125I]-alpha-BGT as a radioligand relative to alpha4-beta2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FBSKJMQYURKNSU-ZLSOWSIRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIKey: UXOGOSLLGMYCNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.46, ALogP 5.95, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
InChIKey: MEYYEMQDVMMNNR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 576.42, ALogP 3.34, HBA 12, HBD 6, PSA 250.08, QED 0.1
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2cc(O)cc(C)c2O1
InChIKey: OBBCGWKGCBJQIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 258.36, ALogP 4.61, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIKey: VDDALGSXMJYSIM-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 258.36, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(=O)O[C@@H]1O[C@@H](C2=CC(=O)OC2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: RVWQZLJUVIFAOY-GQLPRRODSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human synovial secretory PLA2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.61, ALogP 4.74, HBA 6, HBD 1, PSA 82.06, QED 0.6
Compound (SMILES): C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1
InChIKey: FPUWYDSKOKLTDH-FRMRWZTPSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial group2 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 400.56, ALogP 4.92, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CCC3=CC[C@H](C4=CC(=O)O[C@H]4O)OC3)[C@@H](C)CC[C@@]12C
InChIKey: WBDQPITVPUAHAN-DRCQBYJMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial group2 sPLA2 by liquid scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): O=c1ccc2c(ccc3ccoc32)o1
InChIKey: HMUJHZNYHJMOHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-OVHBTUCOSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity measured against alpha-glucosidase of rice by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32
InChIKey: FTNJWQUOZFUQQJ-NDAWSKJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: EC50 = 68120 nM (pChEMBL 4.170000076293945)
Descriptors: MW 720.72, ALogP -0.2, HBA 16, HBD 3, PSA 215.34, QED 0.14
Compound (SMILES): CNC1=C(Cl)C(=O)c2ccncc2C1=O
InChIKey: YIDGULDOJYFHGX-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 222.63, ALogP 1.13, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2cnccc21
InChIKey: JPUNXFPVVKDHNP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.21, ALogP -0.07, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): CNC1=C(Br)C(=O)c2ccncc2C1=O
InChIKey: YZQJGPPACTZUKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.08, ALogP 1.29, HBA 4, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4OC5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C
InChIKey: ZAVYYYQORHVVFN-BDGVIKSFSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of CCR6 expressed in HEK293 cells assessed as inhibition of calcium influx after 10 mins by Fluo-4-AM based fluorimetry
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 794.93, ALogP 3.04, HBA 13, HBD 5, PSA 193.97, QED 0.22
Compound (SMILES): CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C
InChIKey: ZRZWBWPDBOVIGQ-YWZWRZHGSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 710.89, ALogP 1.87, HBA 12, HBD 3, PSA 138.66, QED 0.33
Compound (SMILES): CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](CO)(SC)N(C)C1=O
InChIKey: CCPHAMSKHBDMDS-IRXDYDNUSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycobacterium tuberculosis mycothiol-S-conjugate amidase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 379.51, ALogP 1.41, HBA 5, HBD 3, PSA 85.43, QED 0.73
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIKey: VSDVMWBRICFVRW-BIGDWJEQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.46, ALogP 2.07, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
InChIKey: PCZZRBGISTUIOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyrylcholinesterase: Enzyme activities were determined at room temperature. Ultraviolet absorbance was measured spectrophotometrically by a modification of a previously described method (Ellmans et al., Biochemical Pharmacology, 88-95, 1961). To each cuvette was added DTNB (900 μL of 5.55 mM DTNB in 50-mM potassium phosphate buffer, pH 7.4) followed by the addition of substrate (25 μL of a buffer of substrate of varying concentration). The enzymatic reaction was initiated at 25° C. by the addition of enzyme (75 μL of acetylcholinesterase or butyrylcholinesterase, appropriately diluted in 50 mM, pH 7.4, potassium phosphate buffer to give 0.005 unit), and absorbance change was monitored at 412 nm for 60 s. The slope of the absorbance change is the initial rate of an enzyme reaction. Effect of inhibition for each sample was calculated as inhibition (%)=100 (ST/CT)×100 where CT is the initial rate for a control and ST is the initial rate of a sample.
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 372.29, ALogP 3.61, HBA 9, HBD 6, PSA 149.07, QED 0.31
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
InChIKey: DRZQFGYIIYNNEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyrylcholinesterase: Enzyme activities were determined at room temperature. Ultraviolet absorbance was measured spectrophotometrically by a modification of a previously described method (Ellmans et al., Biochemical Pharmacology, 88-95, 1961). To each cuvette was added DTNB (900 μL of 5.55 mM DTNB in 50-mM potassium phosphate buffer, pH 7.4) followed by the addition of substrate (25 μL of a buffer of substrate of varying concentration). The enzymatic reaction was initiated at 25° C. by the addition of enzyme (75 μL of acetylcholinesterase or butyrylcholinesterase, appropriately diluted in 50 mM, pH 7.4, potassium phosphate buffer to give 0.005 unit), and absorbance change was monitored at 412 nm for 60 s. The slope of the absorbance change is the initial rate of an enzyme reaction. Effect of inhibition for each sample was calculated as inhibition (%)=100 (ST/CT)×100 where CT is the initial rate for a control and ST is the initial rate of a sample.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 742.55, ALogP 7.62, HBA 18, HBD 11, PSA 287.14, QED 0.08
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C(=O)O)c1O
InChIKey: QPIZDZGIXDKCRC-JTCWOHKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.51, ALogP 6.07, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): C=C[C@@H]1[C@H]2C=C(C)C[C@]1(NC)c1ccc(=O)[nH]c1C2
InChIKey: GSNAOXZKMHHMJN-HWWQOWPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.35, ALogP 2.11, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): N=C(N)NCCCCCCCCC(=O)C(N)CCCNC(=N)N
InChIKey: YLKMPCDZOHNNJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of QNB from muscarinic M2 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.48, ALogP 0.36, HBA 4, HBD 7, PSA 166.89, QED 0.14
Compound (SMILES): CC(=O)NC(CCCNC(=N)N)C(=O)CCCCCCCCNC(=N)N
InChIKey: OFODYLDIASSKRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of QNB from muscarinic M2 receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.51, ALogP 0.54, HBA 4, HBD 7, PSA 169.97, QED 0.13
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1
InChIKey: JAANJQNFIJSRTK-KYRPIRIWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 720.59, ALogP 1.85, HBA 17, HBD 11, PSA 301.41, QED 0.07
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IPNHFMOCGOTVDP-PBWYTAEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.78, ALogP 7.51, HBA 4, HBD 2, PSA 100.9, QED 0.26
Compound (SMILES): CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-CQSZACIVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O
InChIKey: ITDYPNOEEHONAH-UKRRQHHQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 320.3, ALogP 1.55, HBA 7, HBD 5, PSA 119.61, QED 0.57
Compound (SMILES): CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: WCQOVQCOVLYQSA-PDOAJKQXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.49, ALogP 5.3, HBA 4, HBD 3, PSA 90.39, QED 0.32
Compound (SMILES): O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12
InChIKey: CCEBJWKUMKKCDF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE by Lineweaver-Burke plot
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DCYOADKBABEMIQ-OWMUPTOHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-RWCYGVJQSA-N
Target: Gem-associated protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57678
Assay: Inhibition of p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by ATP addition measured for 30 to 120 mins by malachite green based assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.31, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): C=C(C)C1(O)OC(=O)C=C1OC
InChIKey: YCOFRPYSZKIPBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 170.16, ALogP 0.34, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-QEORTHHSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: XJKWXDPKDNEEKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1OC
InChIKey: MDEDRFPEUVNRFK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): Nc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: ZMFXTDDPSAJSFY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)Oc2ccc(Cl)cc21
InChIKey: BRSHNJAWYFBJSD-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2946 nM (pChEMBL 5.531000137329102)
Descriptors: MW 293.15, ALogP 4.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: JIVANWVLNGMSOX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: SLFZBNOERHGNMI-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.28, ALogP 2.82, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1
InChIKey: MXUWRDXGCPTUKB-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  8680 nM (pChEMBL 5.060999870300293)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1)O2
InChIKey: YURQMHCZHLMHIB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
InChIKey: KLGALCMPMFKGDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1
InChIKey: BBCDTCKKROIGAB-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2ccccc12
InChIKey: WGCVYBFPCUCTRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O
InChIKey: KLFWXYAHGSXKAW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.68, ALogP 6.82, HBA 8, HBD 5, PSA 144.52, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O
InChIKey: YVIIHEKJCKCXOB-STYWVVQQSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 2027.38