lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2CCc2ccccc2)CC1
InChIKey: MOKMULSVSYWIEJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.34, ALogP 4.47, HBA 4, HBD 0, PSA 32.26, QED 0.65
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2nc1N1CCN(C)CC1
InChIKey: FSLJVYWURXHTHK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 311.22, ALogP 3, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Oc2cccnc2)CC1
InChIKey: WUDOQQSYJBSCNN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 2.57, HBA 6, HBD 0, PSA 54.38, QED 0.74
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCc2ccc(Cl)cc2)CC1
InChIKey: AGPIKWIOEVLNPA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.87, ALogP 3.61, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCc2cccc(Cl)c2)CC1
InChIKey: FPZONEXEOPIJGO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.87, ALogP 3.61, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Cc1ccc(COc2nc3ccccc3nc2N2CCN(C)CC2)cc1
InChIKey: RWWSYZFWBKIOPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 348.45, ALogP 3.27, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3)cc(OC)c21
InChIKey: PRKJAWWJGFDLOL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 6.81, HBA 3, HBD 0, PSA 25.36, QED 0.36
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccsc3)cc(OC)c21
InChIKey: OSNIJNJHNMGELQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 6.88, HBA 4, HBD 0, PSA 25.36, QED 0.36
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3cccc4ccccc34)cc(OC)c21
InChIKey: OZUHXJWRMSTYIM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.61, ALogP 7.97, HBA 3, HBD 0, PSA 25.36, QED 0.27
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C(C)=O)c1cccc2ccccc12
InChIKey: OUEVRLOQDLFPIU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.64, ALogP 7.47, HBA 3, HBD 0, PSA 42.43, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cccc2ccccc12
InChIKey: LZBIXRGYFZPMDA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.6, ALogP 7.52, HBA 3, HBD 1, PSA 34.15, QED 0.34
Compound (SMILES): O=C1[C@@H](CCC(O)c2ccc(F)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-LIMDNCRJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 301.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): COc1ccc(C2C(CCS(=O)(=O)c3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: MDNMVLSUAGMWOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 451.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.52, ALogP 4.26, HBA 4, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WDSUJLJJGGFILI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 257.38, ALogP 2.95, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCC1(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: KRSDCIBISBBCBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.95, ALogP 4.54, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc(OC)c1
InChIKey: AQOGIPMQKQYDHW-AATRIKPKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: RLLJZZRODXMVCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.39, ALogP 3.82, HBA 6, HBD 1, PSA 75.41, QED 0.71
Compound (SMILES): Nc1n[nH]c2cnc(-c3ccccc3)cc12
InChIKey: LZRFNYHUQSRPCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: NPHKXSDZIKFIRU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against KDR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: OQJKZGGGSJDJQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: YJWFRUYKFYDTSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1
InChIKey: FQQWTITYZMFQRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.5, ALogP 2.38, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1
InChIKey: UJERGWSOAWHUAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(CCCN1CCCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: FVWBAHQOQFMWPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: LDHIZDYQCCLGRS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.39, ALogP 2.3, HBA 5, HBD 2, PSA 86.8, QED 0.73
Compound (SMILES): COc1ccc(COc2nc3ccccc3nc2N2CCN(C)CC2)cc1
InChIKey: DTNCOGJSSGSXAG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.45, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.69
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCc2cccnc2)CC1
InChIKey: VZEYBXNDQSTVMQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 335.41, ALogP 2.36, HBA 6, HBD 0, PSA 54.38, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCc2ccncc2)CC1
InChIKey: NOEMOGZOFWZIBQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.41, ALogP 2.36, HBA 6, HBD 0, PSA 54.38, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCc2ccccn2)CC1
InChIKey: AKDNVXCTPRWAGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.41, ALogP 2.36, HBA 6, HBD 0, PSA 54.38, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 339.35, ALogP 3.65, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3F)cc(OC)c21
InChIKey: JZWUMLVHJPFGLQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 426.54, ALogP 6.95, HBA 3, HBD 0, PSA 25.36, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CCO)c1cccc2ccccc12
InChIKey: HYMDGUVGGVZBBW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.65, ALogP 6.91, HBA 4, HBD 1, PSA 45.59, QED 0.3
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3-c3ccccc3)cc(OC)c21
InChIKey: NEAGSUMDXYRQCY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 8.48, HBA 3, HBD 0, PSA 25.36, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cccc2ccccc12
InChIKey: YQSFGYDYDOBCBI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.63, ALogP 7.55, HBA 3, HBD 0, PSA 25.36, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: PKMDVUAFJOXNKD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 7.94, HBA 3, HBD 0, PSA 25.36, QED 0.28
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1
InChIKey: BYKBUQDQTLDNLE-KBPBESRZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.56, ALogP 3.08, HBA 9, HBD 3, PSA 145.78, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1F)c1n2CCC1CC(=O)O
InChIKey: BQQYPLXGBRDWSD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.93, ALogP 5.09, HBA 5, HBD 1, PSA 76.37, QED 0.56
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C3CC3)cc(F)cc12
InChIKey: MZGKUPAFPZOGKG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 415.92, ALogP 6.42, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): CCC(CC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: FWHFLPISTGHEIJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.99, ALogP 7.45, HBA 3, HBD 1, PSA 42.23, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)O)C2=O
InChIKey: ZLCMJIUSWSBZAU-MRXNPFEDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.34, ALogP 2.16, HBA 4, HBD 3, PSA 127.77, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc3ccccc3c1)C(=O)O)C2=O
InChIKey: XRVAOQLAEMOSRB-GOSISDBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 585, 584 ]
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.36, ALogP 2.83, HBA 4, HBD 2, PSA 111.98, QED 0.65
Compound (SMILES): CCC1(CCCCN2CCc3ccccc3C2)C(=O)Nc2ccccc21
InChIKey: REUFZKACGIXUOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 348.49, ALogP 4.52, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIKey: BQJCRHHNABKAKU-WLMSZDCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Competitive Displacement Assay: Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method using a competitive displacement assay (Neumeyer, 2003). Membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed one type of the cloned human opioid receptor were incubated with 12 different concentrations of the compound in the presence of 0.25 nM [3H]DAMGO, 0.2 nM [3H]naltrindole or 1 nM [3H]U69,593 in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25 C. Incubation times of 60 min were used for [3H]DAMGO and [3H]U69,593. Because of a slower association of [3H]naltrindole with the receptor, a 3 h incubation was used with this radioligand. Samples incubated with [3H]naltrindole also contained 10 mM MgCl2 and 0.5 mM phenylmethylsulfonyl fluoride. Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2c(OC)cccc2OC)c(OC)c1
InChIKey: MKTGYSUVGDWVHR-CMDGGOBGSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
InChIKey: UGJWRPJDTDGERK-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days in presence of 21 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 449.04, ALogP 1.92, HBA 6, HBD 2, PSA 111.32, QED 0.24
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1
InChIKey: XOCIRJMUBXHWBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.29, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1
InChIKey: BBQOARXEMKNYLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 283.36, ALogP 3.64, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc[nH]3)ccc12)C1CC1
InChIKey: YFAZVYJDWIMMBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 2.91, HBA 2, HBD 3, PSA 73.57, QED 0.68
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: AWINCECFBWDQTG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.42, ALogP 4.43, HBA 4, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCCCCc2ccccc2)CC1
InChIKey: YLLHNQPSHFVPLE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.5, ALogP 3.78, HBA 5, HBD 0, PSA 41.49, QED 0.59
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCc2ccccc2)CC1
InChIKey: WQPDXBDZVNUMOW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 334.42, ALogP 2.96, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OCCc2ccccc2)CC1
InChIKey: PRRKMFNGOXKXSY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.45, ALogP 3, HBA 5, HBD 0, PSA 41.49, QED 0.71
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Oc2ccccc2)CC1
InChIKey: RTZYJYVSUCZWSE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3C(C)C)cc(OC)c21
InChIKey: DGSPLOHGPZJAPM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.63, ALogP 7.94, HBA 3, HBD 0, PSA 25.36, QED 0.3
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3C)cc(OC)c21
InChIKey: JFOVPHALQDHNQN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.57, ALogP 7.12, HBA 3, HBD 0, PSA 25.36, QED 0.34
Compound (SMILES): CCc1ccccc1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: MMXMFMPXNVWWPU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.6, ALogP 7.38, HBA 3, HBD 0, PSA 25.36, QED 0.32
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cccc(C(F)(F)F)c2C1
InChIKey: WHPOPVNAZREUII-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.6, ALogP 7.34, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: VLNHDFGBHPLYER-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.94, ALogP 4.95, HBA 5, HBD 1, PSA 76.37, QED 0.59
Compound (SMILES): CC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: DOSUNTLXOHFGFH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.93, ALogP 6.67, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)O)C2=O
InChIKey: QISJEFYTLZTWIQ-AWEZNQCLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.3, ALogP 1.38, HBA 5, HBD 3, PSA 132.21, QED 0.69
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: VAYRSTHMTWUHGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.29, ALogP 1.98, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O
InChIKey: XPPOVKBMKFWWNU-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.29, ALogP 1.93, HBA 4, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): CCC1(CCCCN2CCc3sccc3C2)C(=O)Nc2ccccc21
InChIKey: RNEXHGFWHNWMNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.52, ALogP 4.58, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)O)C2=O
InChIKey: QISJEFYTLZTWIQ-CQSZACIVSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.3, ALogP 1.38, HBA 5, HBD 3, PSA 132.21, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: QNMUVAJECOZUGC-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 364.42, ALogP -0.29, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GODOPFWVPRSNPU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.45, ALogP 0.1, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: AMEJUCGWZIFBAU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.43, ALogP 0.53, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCOCC1
InChIKey: IUWDZTKHESQPPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.41, ALogP 4.25, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CO[C@H]1CCCN1C(=O)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2
InChIKey: ULTYHMCGKWGORH-QHCPKHFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.41, ALogP 5.26, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GRHNSLXBGRDMSP-CZAAIQMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]naloxone from mu opioid receptor in rat brain membrane
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.57, ALogP -0.22, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(OCC(F)(F)F)cc2N1
InChIKey: VCOCXKOXGQWUIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.35, ALogP 3.67, HBA 6, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc4[nH]ccc4c3)ccc12)C1CC1
InChIKey: SSBXQQAGHPLUTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.36, ALogP 4.06, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: AXXSVTAXFAAJTE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.41, ALogP 2.23, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1
InChIKey: BZMBEQLYEPQGMX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12
InChIKey: OLQOBGISDJZONR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 2697 nM (pChEMBL 5.570000171661377)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1
InChIKey: XMBGRSAVBPRZAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: RXQXACYMRVINQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2NCc2ccccc2)CC1
InChIKey: UJWPZUNWIBBJTP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: LNLVZASHCYNVTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1
InChIKey: BTCFFMPDIBWZLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: GUGJGWOGSMWEFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Sc2ccccc2)CC1
InChIKey: WCRJHTJTIYOSMJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.46, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3c(OC)cccc3OC)cc(OC)c21
InChIKey: TZGXEJLYSZSSII-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 468.6, ALogP 6.83, HBA 5, HBD 0, PSA 43.82, QED 0.3
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3c(Cl)cccc3OC)cc(OC)c21
InChIKey: YHJWLTLIFNXJBY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.02, ALogP 7.48, HBA 4, HBD 0, PSA 34.59, QED 0.29
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3c(C)cc(OC)cc3C)cc(OC)c21
InChIKey: WEOGYMUCKHNUPQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.63, ALogP 7.44, HBA 4, HBD 0, PSA 34.59, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccc(C(F)(F)F)cc2C1
InChIKey: JVKYUESMTWIVHE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 7.34, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cccc(C(=O)OC)c2C1
InChIKey: AFRYVACYSKMULR-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 484.64, ALogP 6.1, HBA 5, HBD 0, PSA 51.66, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3cccnc3)C(=O)N2c2ccccc2)cc1
InChIKey: FSJVGFSWFAWCEC-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 243.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.47, ALogP 4.82, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): CSC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: CQWJBYHLQGBKRX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 450, ALogP 6.97, HBA 4, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: JCIZCXSQEPUPAQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.97, ALogP 5.34, HBA 5, HBD 1, PSA 76.37, QED 0.53
Compound (SMILES): CCC(OC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: IMZLMODVPJWIKO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.96, ALogP 6.64, HBA 4, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCC1(CCCCN2CCC(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: RPGCMKTUMDQRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.53, ALogP 5.48, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O
InChIKey: QISJEFYTLZTWIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.3, ALogP 1.38, HBA 5, HBD 3, PSA 132.21, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GGXXMTHUMNJRCA-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 310.33, ALogP -1.6, HBA 7, HBD 2, PSA 118.34, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: MNBKMSPJQUFUAP-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 324.36, ALogP -1.21, HBA 7, HBD 2, PSA 118.34, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1
InChIKey: NHIYSMJCFMKYPL-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O
InChIKey: ACFTTXWQZSBVGL-OREJSRFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]naloxone from mu opioid receptor in rat brain membrane
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: YYSNCTVQAHLFAK-DJGQEPPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.61, ALogP 3.42, HBA 8, HBD 1, PSA 128.98, QED 0.58
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(C(F)F)cc2N1
InChIKey: IQWHZSNUOSRCCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.33, ALogP 3.67, HBA 5, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1
InChIKey: CFMHJOOAJUEZAN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: ZYWYZDXRKLYSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.32, ALogP 3.75, HBA 5, HBD 1, PSA 72.17, QED 0.75
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
InChIKey: BSHCILRNXWKQAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.31, ALogP 3.37, HBA 5, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4cccc(O)c4)ccc23)CC1
InChIKey: OVTRGRMOTBJXKF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.51, ALogP 2.69, HBA 6, HBD 3, PSA 97.38, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3ccccc3)cc12
InChIKey: BEKSOHVYNHFKGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP 3.97, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12
InChIKey: LCFKIGOGPZGTMF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)ccc23)CC1
InChIKey: ZCMFNKZSIWNHEU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.41, ALogP 2.61, HBA 5, HBD 3, PSA 94.14, QED 0.67
Compound (SMILES): Nc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: UZVFMGCLDXIOQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Cc2ccccc2)CC1
InChIKey: PQQUQVYOCGJWAX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.42, ALogP 2.97, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Nc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)nc1
InChIKey: HUXWABQXOMQIFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Nc1cccnc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MQQFHSLWSMWEHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3c(C)cccc3C)cc(OC)c21
InChIKey: WZHJGVYLHFQMTL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.6, ALogP 7.43, HBA 3, HBD 0, PSA 25.36, QED 0.33
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccc(OC)cc2C1
InChIKey: MPHSUWZCRDKHFZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 6.33, HBA 4, HBD 0, PSA 34.59, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccc(F)cc2C1
InChIKey: BITMMNNWKLCYEN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.59, ALogP 6.46, HBA 3, HBD 0, PSA 25.36, QED 0.45