lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IMJSIDKUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: KECUOJSZXRRSCI-UCFFOFKASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required to inhibit human trypsin enzyme was determined
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.56, ALogP -0.11, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIKey: WLVCZYGIAIOYFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to displace [3H]mesulergine bound to 5-hydroxytryptamine 2C receptor in rat cortex
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.4, ALogP 2.87, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: UZBOAJFAUCURIC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.44, ALogP 2.15, HBA 6, HBD 2, PSA 122.97, QED 0.29
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: FRQKYYNHZICJDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.47, ALogP 4.35, HBA 4, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IDEHCMNLNCJQST-UHFFFAOYSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: ZQTVCQIJTREKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): N[C@H](C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-ZETCQYMHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using ACPD sensitive [3H]- glutamate displacement from rat forebrain preparations
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.43, ALogP 3.49, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: LSXSDBGWRLZZIR-RDJZCZTQSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using [3H]- CGS-19755 displacement from rat forebrain preparations
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: HDUWKQUHMUSICC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncccc1Cl)C(=O)CC2
InChIKey: MMEYELFGJMQHKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.87, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): CN(C)CC#CCN1CCCC1=O
InChIKey: VFCXPAQOWQSKLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 180.25, ALogP 0.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIKey: DXXOQPYKXLLPNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1nc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)sc1C
InChIKey: PNSZRMPAQOOLTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.51, ALogP 3.41, HBA 6, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.38, ALogP 3.77, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: CRKWADRIYCMTBU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was tested for its binding affinity towards Alpha-1B adrenergic receptor using [3H]prazosin from rat liver
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2COC(=O)c2ccccc2)CC1
InChIKey: XCIRQPUTPHXDOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor of rat cortex
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.54, ALogP 5.01, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-HRFVKAFMSA-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 = 39716.4 nM (pChEMBL 4.400000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HOMWNUXPSJQSSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: PZWPPSAANHYITK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was tested for its binding affinity towards Alpha-1B adrenergic receptor using [3H]prazosin from rat liver
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to stromelysin-1 catalytic domain
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 2.5, HBA 4, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-WZBLMQSHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Mechanism-based inhibition of recombinant human CYP2C9 expressed in microsomes isolated from Saccharomyces cerevisiae AH22 cells assessed as diclofenac 4'-hydroxylation preincubated for 5 to 10 mins followed by substrate addition measured after 15 mins by HPLC analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: VOZJBFJHMHRLDN-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 232.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NO)cc1
InChIKey: RFJSQAZBRWXDMS-QBPKDAKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: CFNLVCZTXBNJGL-QBPKDAKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c(O)c(O)c1
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WSWMIGCNSWBCNT-KBUPBQIOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 400.41, ALogP -1.95, HBA 8, HBD 5, PSA 156.63, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: NXWFYCXTAINJMY-BRSBDYLESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 454.5, ALogP 0.5, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: WZZROHGXDJBEMY-KLHDSHLOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TNF-alpha converting enzyme
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 414.44, ALogP -1.3, HBA 8, HBD 4, PSA 145.63, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-WSOKHJQSSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 15101.4 nM (pChEMBL 4.820000171661377)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZVBJVGBGWLUEOH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of wild type human PNMT
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in HMDM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: HEUAKNQPRZZHJT-ORIKXAIESA-N
Target: Adenosinetriphosphatase (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8A2
Assay: Compound was tested for inhibition of osteoclast vacuolar ATPase derived from chicken medullary bone
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.41, ALogP 5.44, HBA 3, HBD 3, PSA 66.15, QED 0.32
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
InChIKey: SURCGQGDUADKBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35739
Assay: Inhibition of NGF-induced TrkA auto-phosphorylation in rat PC12 cells incubated for 15 mins by chemiluminescence based method
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 301.26, ALogP 0.84, HBA 6, HBD 2, PSA 112.78, QED 0.49
Compound (SMILES): Nc1c2ccccc2nc2ccccc12
InChIKey: XJGFWWJLMVZSIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: SYJMIXHRYXUAGD-FEROLFGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human serine protease Coagulation factor X (1.7*10e6*)
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 460.71, ALogP 3.72, HBA 4, HBD 3, PSA 101.45, QED 0.54
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CC2CCC3C2)CC1
InChIKey: SRTWNZVLIRBNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to displace [3H]mesulergine bound to 5-hydroxytryptamine 2C receptor in rat cortex
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.44, ALogP 3.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: ZUKYKNIWXRZXON-YSYXNDDBSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Compound was evaluated for its inhibitory activity against kallikrein
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 542.73, ALogP 3.41, HBA 7, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): CN1CCN(c2cc3c4c(cccc4n2)-c2ccccc2-3)CC1
InChIKey: XTTQFLVFNCITLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor of rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2sccc2-3)CC1
InChIKey: UQLASFOWQSFVMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor of rat pre-frontal cortex.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 335.48, ALogP 3.81, HBA 4, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1
InChIKey: QIIKEXXYYPDZHL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.57, ALogP 5.1, HBA 6, HBD 0, PSA 42.65, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): FCC1Cc2ccc(I)cc2CN1
InChIKey: VNLSZKOFVZLVCH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 291.11, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3ccccc23)n1
InChIKey: YGNDGXONMOELRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-MQNAVGNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [ 3H]-naloxone from rat brain membrane mu opioid receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CN(C)C1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: GOZHUVSZDFEZQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.53, ALogP 3.89, HBA 5, HBD 1, PSA 54.62, QED 0.69
Compound (SMILES): Nc1cccc(-c2ccc(OCC3CC4CCN3CC4)c3ccccc23)n1
InChIKey: LVAYROCXCGELAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.47, ALogP 4.35, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: WPECHTREAJBIKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1
InChIKey: WWOVBVYUUUDWEQ-URZJWIJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [ 3H]-naloxone from rat brain membrane mu opioid receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.48, ALogP 4.03, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YSPOTMDNGADFCJ-WUVHBKSUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 609.72, ALogP 6.86, HBA 8, HBD 1, PSA 114.5, QED 0.09
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCC3)CC1
InChIKey: AARJQDPYTYPQGF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.48, ALogP 2.45, HBA 5, HBD 1, PSA 54.62, QED 0.9
Compound (SMILES): NC1C2CCC1c1c2cccc1C(F)(F)F
InChIKey: HHIJEPNAHYLKPE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl
InChIKey: CZJMQTZQSNUDNV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Clc1ccc2c(c1Cl)CNCCC2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT K57A mutant
Measurement: Ki = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 216.11, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCC3)n1
InChIKey: LKMDSVRPEYBFHA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 323.44, ALogP 3.29, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCC2
InChIKey: ASCIWHQKWHDNRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 21.75 nM (pChEMBL 7.659999847412109)
Descriptors: MW 297.4, ALogP 2.76, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN1CCC(Oc2ccc(-c3cccc(N)n3)c3ccccc23)C1
InChIKey: KULJYMFZZGRXIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): CN1CCCC1COc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: GNKJVGOVADALEV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): C[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MXQILORYEGTCPD-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.81, ALogP 3.11, HBA 4, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCCO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FSOBGMBQSLWEPZ-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.86, ALogP 2.97, HBA 4, HBD 3, PSA 61.72, QED 0.65
Compound (SMILES): C[C@H](Cc1ccc(OCC(N)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MDPGYFIGIJWUFG-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 362.86, ALogP 2.46, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CCC1CCN(C(=O)C(Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: VFAFHVAMVOWFAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for its inhibitory activity against Coagulation factor X
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 540.76, ALogP 4.83, HBA 6, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
InChIKey: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor (Experiment 2)
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 448.54, ALogP 4.01, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCC2
InChIKey: CNRQNFFMXHNVBU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 311.43, ALogP 3.15, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1297.3
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
InChIKey: GKIYTUZZUSXSMR-UIAACRFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 330.47, ALogP 2.25, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 355.22, ALogP 5.24, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: PCYNRFPIZWFFRC-TYCQWZJGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.5, ALogP 3.4, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: KBVYTXIGZVJMDH-UIAACRFSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.47, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: FDLOBNTWQDSHPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor beta and an alkaline phosphate reporter gene downstream thyroid response element TRAF-beta1 was determined
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.12, ALogP 5.46, HBA 3, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIKey: ONMKFGZUBQSUFN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.41, ALogP 1.97, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
InChIKey: KHQLKMURGRQDRK-VOQZNFBZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.53, ALogP 3.79, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C1C(O)=C(O)O[C@@H]1[C@@H](O)CO
InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.41
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)N1
InChIKey: CDALGRHRPPTQPM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.21, ALogP 0.67, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: UHYGTCSPRAOTBE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity towards Angiotensin II receptor, type 2 was measured through displacement of [125I]-Ang II in pig uterus myometrial membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 562.74, ALogP 6.49, HBA 7, HBD 1, PSA 103.18, QED 0.21
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccn1)C(=O)CC2
InChIKey: URWLQWBEXRFSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]angiotensin 2 from rat AT2 receptor expressed in african green monkey COS7 cells after 24 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GABMQILPAPONQS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin II receptor (unknown origin)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.76, ALogP 6.74, HBA 7, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): N[C@H](C(=O)O)C12CC(C(=O)O)(C1)C2
InChIKey: KNSHLWJBSDBBRH-XOJFDHPMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory activity against mGluR1 receptor
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 185.18, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04631
Assay: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
InChIKey: OSTVSACFFDGYPT-FUKCDUGKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory concentration required to inhibit human Tissue type plasminogen activator was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 462.53, ALogP -0.42, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZWXUIJOENHRFLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.59, ALogP 4.27, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: QTYFXTWDKLMQPO-MBIQTGHCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory concentration required to inhibit human Tissue type plasminogen activator was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 493.55, ALogP -1.72, HBA 9, HBD 5, PSA 192.61, QED 0.22
Compound (SMILES): Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: PGUYNSUWECOWIP-BUSXIPJBSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory concentration required to inhibit human Tissue type plasminogen activator was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 477.55, ALogP -0.71, HBA 8, HBD 5, PSA 183.5, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IMJSIDKUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: KECUOJSZXRRSCI-UCFFOFKASA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory concentration required to inhibit human Tissue type plasminogen activator was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.56, ALogP -0.11, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIKey: WLVCZYGIAIOYFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]paroxetine bound to Serotonin transporter receptor in rat forebrain
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.4, ALogP 2.87, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IDEHCMNLNCJQST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: ZQTVCQIJTREKSP-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7