lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(N)=O)cc1
InChIKey: KBVPHVCPUVDXOQ-SFHVURJKSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 receptor in human platelet rich plasma assessed as inhibition of collagen-induced platelet aggregation preincubated for 5 mins followed by collagen addition measured after 5 mins by turbidimetric method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.45, ALogP 1.78, HBA 4, HBD 2, PSA 105.49, QED 0.71
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: PODFNAVRZPMCEM-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of D6D in Sprague-Dawley rat liver microsomes using [14C]LA as substrate preincubated for 5 mins measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.7, ALogP 3.17, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQGSMNYIKPJMGJ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.37, ALogP -0.04, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): N#Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IREPDRNDMVFTIH-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.38, ALogP -0.08, HBA 10, HBD 4, PSA 149.34, QED 0.48
Compound (SMILES): CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: WEAPXEKZBCGKQJ-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.45, ALogP 1.17, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): C=Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: RXPOPLFBFNNRKK-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.41, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): N#Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Cl)c1
InChIKey: GMEPWUIMDNYADA-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 416.83, ALogP 0.57, HBA 10, HBD 4, PSA 149.34, QED 0.47
Compound (SMILES): COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(F)c1
InChIKey: RJOQSHQIDHXUMC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 405.39, ALogP 0.2, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: UGVPQNXPRGYIOC-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.46, ALogP 0.66, HBA 11, HBD 3, PSA 139.82, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: VMHLNIJHJPIPKG-POHAHGRESA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase 2, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FVC8
Assay: Inhibition of Arabidopsis thaliana DHDPS2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
InChIKey: MQXAKQCBYIQNQF-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.3, ALogP 1.6, HBA 6, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1
InChIKey: OMPATGZMNFWVOH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 356.33, ALogP 4.48, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)OC/C=C(/C)CCC=C(C)C
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 196.29, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2
InChIKey: LXNKRCQRMCZKJB-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.29, ALogP 4.1, HBA 5, HBD 0, PSA 14.79, QED 0.73
Compound (SMILES): c1ccc(-c2nnco2)cc1
InChIKey: ZEOMRHKTIYBETG-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.15, ALogP 1.74, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1
InChIKey: CWHXOBLQMBKMHY-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.36, ALogP 1.92, HBA 7, HBD 1, PSA 102.14, QED 0.6
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1
InChIKey: MOYIMNJGRLRSSZ-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 372.39, ALogP 2.23, HBA 7, HBD 1, PSA 102.14, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: FRAFMLCDGYVHNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 336.47, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C
InChIKey: BOVMTMZFXUMNPZ-RUDMXATFSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 304.82, ALogP 3.73, HBA 2, HBD 0, PSA 44.1, QED 0.59
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(C)C
InChIKey: OETSXDVCJFOIFH-RUDMXATFSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.81, ALogP 4.87, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(S(C)(=O)=O)cc1)CC(C)C
InChIKey: HZETXLZPTLZRRF-BJMVGYQFSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.9, ALogP 3.26, HBA 3, HBD 0, PSA 54.45, QED 0.56
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIKey: GGKDWEAIUIWIND-RUDMXATFSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.26, ALogP 4.51, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1nc(NC(C)c2ccccc2)nc(C(F)(F)F)n1
InChIKey: OWGCKTUPGWGMNT-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.27, ALogP 3.37, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccc(Br)cc2)nc(C(F)(F)F)n1
InChIKey: KHGFQYKEJVWCOQ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.14, ALogP 3.57, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): O=C(O)c1c(O)ccc2ccccc12
InChIKey: UPHOPMSGKZNELG-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 188.18, ALogP 2.24, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1
InChIKey: RBQNDQOKFICJGL-UTBFYLPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.36, ALogP 1.26, HBA 6, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C
InChIKey: QSQFOIMEVMOMIJ-XTJNNKIQSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 528.6, ALogP 4.1, HBA 9, HBD 0, PSA 118.34, QED 0.32
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: CIHFTSMKZGYLCG-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 268.24, ALogP 2.81, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): S=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: UGCXYBULZQHULY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 276.19, ALogP 3, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1
InChIKey: UAEARJXPLUNAQI-AWFLEDEYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: NEWRHJWDQQDMSN-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 283.33, ALogP 3.06, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1
InChIKey: LDOJSLUMVHEGBG-IZZDOVSWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: PODFNAVRZPMCEM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD in Sprague-Dawley rat liver microsomes using [14C]stearoyl-CoA as substrate preincubated for 5 mins measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.7, ALogP 3.17, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: UGVPQNXPRGYIOC-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 432.46, ALogP 0.66, HBA 11, HBD 3, PSA 139.82, QED 0.22
Compound (SMILES): COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1
InChIKey: OMPATGZMNFWVOH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.33, ALogP 4.48, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)OC/C=C(/C)CCC=C(C)C
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.29, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: FRAFMLCDGYVHNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.47, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): O=C(O)c1c(O)ccc2ccccc12
InChIKey: UPHOPMSGKZNELG-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Helianthus tuberosus
UniProt: Q04468
Assay: Inhibition of Helianthus tuberosus CYP73A1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 188.18, ALogP 2.24, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C
InChIKey: QSQFOIMEVMOMIJ-XTJNNKIQSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 528.6, ALogP 4.1, HBA 9, HBD 0, PSA 118.34, QED 0.32
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: CIHFTSMKZGYLCG-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 268.24, ALogP 2.81, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): S=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: UGCXYBULZQHULY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 276.19, ALogP 3, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1
InChIKey: UAEARJXPLUNAQI-AWFLEDEYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: NEWRHJWDQQDMSN-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 283.33, ALogP 3.06, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1
InChIKey: LDOJSLUMVHEGBG-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: PODFNAVRZPMCEM-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 246.7, ALogP 3.17, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CC(=O)OC/C=C(/C)CCC=C(C)C
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.29, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: FRAFMLCDGYVHNZ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.47, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C
InChIKey: QSQFOIMEVMOMIJ-XTJNNKIQSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.6, ALogP 4.1, HBA 9, HBD 0, PSA 118.34, QED 0.32
Compound (SMILES): S=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: UGCXYBULZQHULY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.19, ALogP 3, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1
InChIKey: UAEARJXPLUNAQI-AWFLEDEYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: PODFNAVRZPMCEM-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of D5D in rat RLN10 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 246.7, ALogP 3.17, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: FRAFMLCDGYVHNZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated oxygen evolution in Spinacia oleracea (spinach) thylakoid measured for 25 sec
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 336.47, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1
InChIKey: UAEARJXPLUNAQI-AWFLEDEYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: PODFNAVRZPMCEM-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 246.7, ALogP 3.17, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): O=C1OC(c2ccccc2)C(Br)=C1O
InChIKey: OLRQMIGHRMHOLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.07, ALogP 2.45, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)C(Br)=C1O
InChIKey: USEFYQZCXYNZKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.51, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1Br
InChIKey: PYOOZLCBWNCESW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.18, ALogP 3.25, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): O=C1OC(c2cn(-c3ccccc3)nc2-c2ccccc2)C(Br)=C1O
InChIKey: AHAZFWOFYHSMMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.23, ALogP 4.3, HBA 5, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCCCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: ACYRRFBCTGQMNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 906.02, ALogP 9.99, HBA 10, HBD 2, PSA 102.36, QED 0.11
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCCCCCCCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: HOCFXPGDVOXFNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 962.13, ALogP 11.55, HBA 10, HBD 2, PSA 102.36, QED 0.09
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: YDINFSKVJZVGLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 990.18, ALogP 12.33, HBA 10, HBD 2, PSA 102.36, QED 0.08
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC(=O)N3CCN(C(=O)CCC(=O)NN4c5ccc(Cl)cc5N=C(N5CCN(C)CC5)c5ccccc54)CC3)c3ccccc32)CC1
InChIKey: YWAYCGMRQTZKTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 933.95, ALogP 5.54, HBA 12, HBD 2, PSA 142.98, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCC(=O)N3CCN(C(=O)CCCC(=O)N4CCN(C(=O)CCCC(=O)NN5c6ccc(Cl)cc6N=C(N6CCN(C)CC6)c6ccccc65)CC4)CC3)c3ccccc32)CC1
InChIKey: JIMCDCVSQCCLFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1144.22
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC(=O)OCCOC(=O)CCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: LRLXFJXJJIVVFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 909.88, ALogP 5.96, HBA 14, HBD 2, PSA 154.96, QED 0.13
Compound (SMILES): CCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: YGRWOMWURHIOOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.15, ALogP 6.74, HBA 5, HBD 2, PSA 59.97, QED 0.3
Compound (SMILES): O=C(CCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DBYROHXTWXIWAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 849.91, ALogP 7.77, HBA 10, HBD 4, PSA 119.94, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DATNAXXQOLNOOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 877.97, ALogP 8.55, HBA 10, HBD 4, PSA 119.94, QED 0.09
Compound (SMILES): O=C(CCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: PAFFIIDFWMXKOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 906.02, ALogP 9.33, HBA 10, HBD 4, PSA 119.94, QED 0.08
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: YNYUMHQXDBPDJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 934.07, ALogP 10.11, HBA 10, HBD 4, PSA 119.94, QED 0.07
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: CYUPYMRELPZOGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 962.13, ALogP 10.89, HBA 10, HBD 4, PSA 119.94, QED 0.06
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: WJTVEGPKKNCRPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1018.24
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: KPOUJBUAQSEOJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1046.29
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-IDPBPBMLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1
InChIKey: OPXUZDOALWXAIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 442.5, ALogP 4.68, HBA 9, HBD 0, PSA 91.75, QED 0.34
Compound (SMILES): Cc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1
InChIKey: CXBQBYIAXNRWLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 426.51, ALogP 4.98, HBA 8, HBD 0, PSA 82.52, QED 0.35
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1
InChIKey: ZRZHOFJGSINSQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 411.49, ALogP 5.28, HBA 7, HBD 0, PSA 69.63, QED 0.35
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1
InChIKey: CKYNDFOFTXUQDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 401.45, ALogP 4.87, HBA 8, HBD 0, PSA 82.77, QED 0.38
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: GSDAYOPUDKNPOV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 417.52, ALogP 5.34, HBA 8, HBD 0, PSA 69.63, QED 0.35
Compound (SMILES): Fc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2-c2ccccc2)cc1
InChIKey: UJQWCBANYGKWRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 429.48, ALogP 5.42, HBA 7, HBD 0, PSA 69.63, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccnc2)S1
InChIKey: TXSRCDFKQZSXES-DAXSKMNVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 206.23, ALogP 1.41, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): Nn1c(S)nnc1-c1ccccc1
InChIKey: OKNHZPGPLNUEPC-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 192.25, ALogP 0.95, HBA 5, HBD 2, PSA 56.73, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: GVNZBVMCFWWQMS-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.38, ALogP 3.42, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: BXIQSSYWDJBGQJ-GZTJUZNOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: TTZIAKNUUKCNGO-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 3.02, HBA 7, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): COc1c(Br)c(Br)c(C(=O)c2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: QMAHLSLYICNNAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3 mins
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 775.7, ALogP 7.53, HBA 5, HBD 0, PSA 53.99, QED 0.22
Compound (SMILES): O=C(c1cc(O)c(O)c(Br)c1Br)c1c(Br)c(O)c(O)c(Br)c1Br
InChIKey: RIDAMQRFNULYHZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3 mins
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 640.7, ALogP 5.55, HBA 5, HBD 4, PSA 97.99, QED 0.2
Compound (SMILES): COc1ccc(Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: XEGVJXFCBVQOPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 59107 nM (pChEMBL 4.230000019073486)
Descriptors: MW 288.34, ALogP 3.31, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): COc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: PGGHXQFHMLFNKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 29670 nM (pChEMBL 4.53000020980835)
Descriptors: MW 761.72, ALogP 7.89, HBA 4, HBD 0, PSA 36.92, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NOOSMRUESWMKBO-VHQPJYBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 355.43, ALogP 1.73, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(NC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XAAWZHLHPCGXBT-VHQPJYBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 354.45, ALogP 1.3, HBA 5, HBD 3, PSA 64.96, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)C=N2
InChIKey: BCCHLIMVXZLMOY-VHQPJYBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 352.43, ALogP 1.78, HBA 5, HBD 2, PSA 65.29, QED 0.85
Compound (SMILES): CN1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JYVAQTSEZVTQIM-DENWASCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 368.48, ALogP 1.64, HBA 5, HBD 2, PSA 56.17, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RRUDDVDCNHNILM-PDKZSJQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.56, ALogP 2.85, HBA 5, HBD 2, PSA 73.24, QED 0.74
Compound (SMILES): O=C(C1CC1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FDYFRFFIRKUZRA-HMXZAHMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 422.53, ALogP 1.95, HBA 5, HBD 2, PSA 73.24, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@]5([C@@H](C2)N(CC2CC2)CC[C@]315)N(CC1CC1)C4
InChIKey: XOVSUFKCZGEYRL-FRJZNQBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 408.54, ALogP 2.42, HBA 5, HBD 2, PSA 56.17, QED 0.8
Compound (SMILES): CN[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JCMNPSBWOAUGMX-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 354.45, ALogP 1.75, HBA 5, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-SXYWCRSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig cerebellum kappa opioid receptor
Measurement: Ki = 0.111 nM (pChEMBL 9.960000038146973)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: WGEWUYACXPEFPO-AULYBMBSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.46, ALogP 3.32, HBA 4, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@]2(CC1)OC(=O)c1ccncc12
InChIKey: ZWQZNMAMLPBAAS-GUJKFWMDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.46, ALogP 3.88, HBA 6, HBD 1, PSA 89.35, QED 0.63
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: WSQRHGLVKRDKCU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.92, ALogP 3.36, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): CCN1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: MONZDQXDCWAFKK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.95, ALogP 3.75, HBA 6, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): Cc1nc(N2CCN(CC(C)(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: AADREHBCWGMZDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.03, ALogP 4.78, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: UTBWIQIRDBYWQO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.96, ALogP 3.89, HBA 6, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): Cc1nc(N2CCN(C3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: CWQVPDXDLVYEED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.01, ALogP 4.67, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: XGXJKBWNQUIOCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 496.01, ALogP 3.91, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FATLRKJCHAOJJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 545.56, ALogP 4.16, HBA 8, HBD 1, PSA 89.05, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: CXCWGEQMQXGNLO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.99, ALogP 2.69, HBA 7, HBD 1, PSA 104.73, QED 0.57