lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(Cl)cnn(-c2cccc(C)c2)c1=O
InChIKey: OQZFIOMJLVIHSV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.69, ALogP 2.2, HBA 4, HBD 0, PSA 44.12, QED 0.82
Compound (SMILES): COc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: LAXVFXWUGSEDSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.42, ALogP 1.43, HBA 7, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(O)cc3)nc(N)n2)CC1
InChIKey: QDMPYHUGCNVRQB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 314.39, ALogP 1.13, HBA 7, HBD 3, PSA 90.54, QED 0.78
Compound (SMILES): Cn1ccc2nc3ccccc3c-2c1.I
InChIKey: RFHYRRSTSZAGPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 182.23, ALogP 2.68, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCBr)cc2)cc(OC)c1OC
InChIKey: NJYBLOBYXABWFX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 599.43, ALogP 4.61, HBA 9, HBD 1, PSA 101.91, QED 0.26
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOc3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIKey: PAWQUQKYUGKVJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 690.72, ALogP 4.7, HBA 12, HBD 1, PSA 145.28, QED 0.15
Compound (SMILES): COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCOc3ccc(S(C)(=O)=O)cc3)cc2)cc(OC)c1OC
InChIKey: HGWHELBDVRUNGP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 690.72, ALogP 4.7, HBA 12, HBD 1, PSA 145.28, QED 0.15
Compound (SMILES): O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: QRXBDPYWCAAAAI-UXDJRKLDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(Cl)c(Cl)c3)nc(N)n2)CC1
InChIKey: SROACNIUVKMQEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
InChIKey: NVAYBWFJYZUMHO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.39, ALogP 2.44, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): CCOc1cnn(-c2ccccc2)c(=O)c1Cl
InChIKey: WVTBPXHUBFHCQN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.69, ALogP 2.28, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): Cc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: PJVXROVDPIVILM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3cccc(Cl)c3)nc(N)n2)CC1
InChIKey: IDNARHXKZYLDTL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CCCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: IYLTWWKPIYTJAW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.35, ALogP 3.63, HBA 6, HBD 4, PSA 111.13, QED 0.54
Compound (SMILES): CN1CCN(c2cc(NCc3cccc([N+](=O)[O-])c3)nc(N)n2)CC1
InChIKey: XMJISJMYQKSCRM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.39, ALogP 1.33, HBA 8, HBD 2, PSA 113.45, QED 0.62
Compound (SMILES): Cc1cccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIKey: WKSSLPPMNOSQSW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): O=C1NCC(O)NC12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: PDBGJSFWRCBNGD-QHEUCDORSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 264.23, ALogP -4.81, HBA 8, HBD 7, PSA 151.51, QED 0.25
Compound (SMILES): O=Cc1csc2ccccc12
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): O=C1N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1O
InChIKey: IHDZZZHACPJCFJ-WWHASAIZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 264.19, ALogP -3.9, HBA 8, HBD 6, PSA 159.79, QED 0.21
Compound (SMILES): COc1cc(O)c2c(c1)C1=CC(=O)C(O)=CC1(C)OC2=O
InChIKey: YWYZLBQRCUAQAV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta by [3H]dTTP incorporation assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 288.25, ALogP 1.74, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): CN1CCN(c2ncnc3c2nnn3Cc2ccc(Cl)cc2)CC1
InChIKey: FUMMLQYQRKCOQV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.82, ALogP 1.67, HBA 7, HBD 0, PSA 62.97, QED 0.72
Compound (SMILES): CCc1cc2c(N3CCN(C)CC3)ncnc2s1
InChIKey: ZAYUCMVNISSUTM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 262.38, ALogP 2.01, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: JWTHAIOFMVLSGZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.4, ALogP 1.29, HBA 7, HBD 2, PSA 94.1, QED 0.88
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: AXPCNBLIEMWMMG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 218.26, ALogP 0.1, HBA 5, HBD 1, PSA 60.94, QED 0.74
Compound (SMILES): CN1CCN(c2ncnc3c2ncn3Cc2ccccc2)CC1
InChIKey: JSSGUCJSJQMEEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 308.39, ALogP 1.63, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]cnc23)CC1
InChIKey: HZZXEPZFOVOWIN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 233.28, ALogP -0.31, HBA 6, HBD 2, PSA 86.96, QED 0.7
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1S
InChIKey: PPSSTFZEXVCENG-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using SMTC as substrate assessed as decrease in L-citrulline and methanethiol production by CPM-based fluorimetric assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.28, ALogP 1.53, HBA 5, HBD 1, PSA 44.12, QED 0.8
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3O)SC2=S)c1
InChIKey: QVRWXCIPARSBJT-AUWJEWJLSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.32, ALogP 4.78, HBA 6, HBD 1, PSA 83.68, QED 0.31
Compound (SMILES): CCSc1c(S)cnn(-c2ccccc2)c1=O
InChIKey: YZPQICXIDREQHD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.38, ALogP 2.63, HBA 5, HBD 1, PSA 34.89, QED 0.68
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=CC1(C)OC2=O
InChIKey: WHVVKDJWHLBNJG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta by [3H]dTTP incorporation assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 316.31, ALogP 2.52, HBA 6, HBD 2, PSA 93.06, QED 0.83
Compound (SMILES): CCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=CC1(C)OC2=O
InChIKey: UHVLHCXFMZMXFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta by [3H]dTTP incorporation assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.39, ALogP 3.69, HBA 6, HBD 2, PSA 93.06, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc1OC
InChIKey: IVFZMCVUWOAJHM-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.36, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1
InChIKey: QGGKTJRXTNLFPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.56, ALogP 6.3, HBA 4, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1cc(C(Cc2ccc(CCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)no1
InChIKey: QDBMFRPMKUDTGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.5, ALogP 5.53, HBA 5, HBD 1, PSA 89.36, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H](CC(=O)Nc1ccccc1Cl)C(=O)NO
InChIKey: DJCZWKGQNYOQDG-SIFUEBAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 387.82, ALogP 2.37, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(C)=O)cc1
InChIKey: FUFFYPVLIHLULJ-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.36, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): Cc1cc(C(Cc2ccc(CCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)on1
InChIKey: MFMKMCYXEFZRGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.5, ALogP 5.53, HBA 5, HBD 1, PSA 89.36, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2Oc3cc(O)ccc3C[C@H]2OC(C)=O)cc1OC
InChIKey: XVMWMBDDCWVPDG-MOPGFXCFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.36, ALogP 3.02, HBA 6, HBD 1, PSA 74.22, QED 0.86
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1
InChIKey: RNGGDQGPILKTQU-JGVFFNPUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 30 mins by microplate reader based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.3, ALogP 2.27, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H](CC(=O)NCc1ccccc1)C(=O)NO
InChIKey: ZISAOCXNPSAHAU-FMQWLBJXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.4, ALogP 1.4, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1
InChIKey: GKLNUSVOHXBWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 1.5 hrs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.46, ALogP 5.82, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): CCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO
InChIKey: MJPAIGFBKXBHSC-MMQHEFTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 319.36, ALogP 0.61, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: QNOCRUSVMMAKSC-CCEZHUSRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Binding affinity to recombinant ATM (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 276.3, ALogP 2.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): O=C(O)C(C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIKey: MYDUKVYWAUXIDG-DGXZECCPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P29952
Assay: Inhibition of Saccharomyces cerevisiae type I phosphomannose isomerase assessed as D-mannose 6-phosphate to D-fructose 6-phosphate isomerization at pH 7.1 by PGI/G6PDH coupled enzyme spectrophotometric assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.2, ALogP -3.04, HBA 7, HBD 6, PSA 164.75, QED 0.29
Compound (SMILES): CC(C)NC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO
InChIKey: WHGBWNHYWFWEGU-MMQHEFTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 319.36, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO
InChIKey: INBRHSSIAXLSEI-ATWMFIQVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 333.39, ALogP 1, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO
InChIKey: GEWJSTSZXRZGCY-AUECHBEKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.42, ALogP 1.39, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO
InChIKey: AOIMNHYQILMKAB-LPQFERQCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.44, ALogP 1.78, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cncn2)cc1
InChIKey: XVJXEKYLXFKVRG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2ccnn2)cc1
InChIKey: XKEQYIWVQUGPSH-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): CCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO
InChIKey: TYVAVCSSCPJBHI-KAUXGEHWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome APN assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 389.5, ALogP 2.56, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): COc1ccc([C@@H]2Oc3ccccc3C[C@H]2OC(C)=O)cc1
InChIKey: AJTHQFDFQAZPKC-MSOLQXFVSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulatory activity at human GABAA alpha-1-beta-2-gamma-2L receptor expressed in Xenopus laevis oocytes assessed as potentiation of of GABA EC5-induced currents by two-electrode voltage clamp assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 298.34, ALogP 3.3, HBA 4, HBD 0, PSA 44.76, QED 0.82
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-HNCPQSOCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human tissue non-specific alkaline phosphatase at pH 9.8
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
InChIKey: GJBLZJHUOGPROH-UHFFFAOYSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.54, ALogP 2.48, HBA 10, HBD 1, PSA 152.1, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: AWPLYTCEHNMVNJ-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 551.4, ALogP 2.15, HBA 5, HBD 5, PSA 144.83, QED 0.19
Compound (SMILES): CC(=O)SCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: AQSRVAILSQOGEL-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 593.44, ALogP 2.46, HBA 6, HBD 5, PSA 161.9, QED 0.16
Compound (SMILES): Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(C)c1NS(C)(=O)=O
InChIKey: IIUNVXJTRBSQPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.59, ALogP 4.22, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)cc(Cl)c1NS(C)(=O)=O
InChIKey: GGSIWQNOSCAKTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.07, ALogP 5.37, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(C#N)c2)cc1
InChIKey: KTWJHZQUVNTNOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.6, ALogP 4.42, HBA 4, HBD 2, PSA 81.99, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIKey: HCQUAEYYTNDJIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid receptor beta
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.93, ALogP 4.13, HBA 6, HBD 3, PSA 130, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2
InChIKey: CEYPDXWCYTVSDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid receptor beta
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 341.36, ALogP 3.31, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: HWGVPMPYDKYYCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.05, ALogP 5.06, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(Cl)c1NS(C)(=O)=O
InChIKey: VOPYKLQFCLCEAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.01, ALogP 4.57, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1
InChIKey: VQOQTSKXKNWJJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid receptor beta
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.35, ALogP 3.92, HBA 7, HBD 2, PSA 117.52, QED 0.42
Compound (SMILES): C#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: RJKIJHLQIZZWQR-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 515.3, ALogP 1.42, HBA 4, HBD 5, PSA 144.83, QED 0.17
Compound (SMILES): C=Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIKey: MNCFTWGHUHAMAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.63, ALogP 5.19, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@H](C(=O)O)c1ccc(O)cc1
InChIKey: GVEULWULTXBFPM-ROUUACIJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 569.35, ALogP 2.48, HBA 5, HBD 6, PSA 165.06, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(I)c2)cc1
InChIKey: KMVXXDSNUZOVGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 530.5, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)cc2C(F)(F)F)cc1
InChIKey: QDXCHOJFXREFOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.6, ALogP 5.42, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): C=Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIKey: RBPBPFPXRVHGDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.56, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): C#Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIKey: OHBSRDVTDNFMJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.61, ALogP 4.53, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ODQSOWRRDQUCHA-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.34, ALogP 2.2, HBA 4, HBD 5, PSA 144.83, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C(F)(F)F)c2)cc1
InChIKey: IYNWFSGMQMALQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.6, ALogP 5.42, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: WBYKBXVBLMPNGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.63, ALogP 4.71, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: YHILWILQPUHORD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid receptor beta
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 474.28, ALogP 4.46, HBA 6, HBD 2, PSA 97.21, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1
InChIKey: IKEBXOQTSPUHRL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 409.89, ALogP 5.75, HBA 4, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: LJZFYKYOXOCPDD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 501.53, ALogP 6.18, HBA 5, HBD 1, PSA 76.49, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: ZIMHQMXADUASSG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.5, ALogP 6.81, HBA 4, HBD 0, PSA 56.26, QED 0.32
Compound (SMILES): CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: HRXRTZUZVWAYOB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.53, ALogP 7.21, HBA 4, HBD 0, PSA 56.26, QED 0.29
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)(C)O)c2)c1
InChIKey: UCPCLSOVORSWOU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 529.58, ALogP 6.96, HBA 5, HBD 1, PSA 76.49, QED 0.28
Compound (SMILES): COCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: PLHRETMILCOKED-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 515.55, ALogP 6.83, HBA 5, HBD 0, PSA 65.49, QED 0.24
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat cloned GluA1o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: SQVBZWHGFBQRIR-WAVHTBQISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 292.3, ALogP 2.24, HBA 5, HBD 4, PSA 99.74, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QQKFLUBSTABOJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.37, ALogP 4, HBA 4, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: FKDIDCUKBIATHN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.34, ALogP 3.69, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): NC(Cc1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIKey: MWBSOXIHLRVCIK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.3, ALogP 2.01, HBA 3, HBD 3, PSA 100.62, QED 0.78
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIKey: GYQQZBHHWTWPIA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.19, ALogP 3.31, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: ZJZSCFPXURIQES-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.74, ALogP 7.46, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QPFWHHDALKWIKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.36, ALogP 3.53, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZODXHEFTTJWNPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.35, ALogP 3.45, HBA 5, HBD 3, PSA 79.46, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: FQRJEVZKXXYICG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.37, ALogP 3.09, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
InChIKey: UKVQMBJHWHGXOI-YPKPFQOOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 277.28, ALogP 2.24, HBA 4, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DYDYWAUIPSJJSN-NSCUHMNNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.35, ALogP 4.13, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CN1CCCc2cc3c(cc2-c2ccccc2CC1)OCO3
InChIKey: IPSSDOFRDHFANX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Ic1c(I)c(I)c2[nH]cnc2c1I
InChIKey: ZUHFPYANLLWSJR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 621.72, ALogP 3.98, HBA 1, HBD 1, PSA 28.68, QED 0.27
Compound (SMILES): Cc1ccccc1CC1c2ccc(O)cc2CCN1C
InChIKey: HKYVEEPQWZMBJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2724 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.37, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCc1cc(OC)ccc1C1Cc2ccccc2CN1C
InChIKey: KTAAQEHLGMUIRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: FGIZZKGOFBXORG-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 475.59, ALogP 3.86, HBA 6, HBD 0, PSA 63.6, QED 0.57