lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(Cl)cc21
InChIKey: NVFOWHNUEYHAAI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 251.72, ALogP 1.54, HBA 4, HBD 1, PSA 36.86, QED 0.82
Compound (SMILES): COc1cccc2c1C1CCN(CCCN3C(=O)c4ccccc4S3(=O)=O)CC1C2
InChIKey: KAOMAOPHBDZGKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.54, ALogP 2.89, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): c1ccc2cc(C3=NCCN3)ccc2c1
InChIKey: BGWRJAXPPYHIRG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 196.25, ALogP 2.19, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): COc1cccc2c1C1CCN(CCCCN3C(=O)c4ccccc4S3(=O)=O)CC1C2
InChIKey: DDRLEZIXSWVAIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.57, ALogP 3.28, HBA 5, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)c(Cl)c1Cl
InChIKey: NFBFXEVBFIHTKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.43, ALogP 0.97, HBA 8, HBD 3, PSA 144.82, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(I)c1
InChIKey: YJIMNOIOQJORTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 459.36, ALogP 1.62, HBA 6, HBD 2, PSA 84.66, QED 0.4
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: WZWOJXYVHLNKQO-IDHHARJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.98, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1
InChIKey: WFUHXXNSQFFIMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II (hCA II)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.51, ALogP 0.73, HBA 6, HBD 2, PSA 84.66, QED 0.45
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(C(=O)CI)cc(c23)C1=O
InChIKey: UUGKLXSPGMIJED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat kidney Aldehyde reductase (RKALR)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 423.16, ALogP 2.14, HBA 4, HBD 1, PSA 91.75, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C2=NCCN2)cc1
InChIKey: JRUYKUSXUFPDNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human Alpha-1 adrenergic receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 202.3, ALogP 2.33, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2(C)C
InChIKey: DAEKZKUAFVMFKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.47, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: JIEYWGGNJSSGDF-UWUFEASWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.61, ALogP 5.35, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): C=CCN1CC(=O)N2C(c3ccco3)C(C(=O)OCc3ccccc3)CC2(COCc2ccccc2)C1=O
InChIKey: FGXAYICXNYPTBB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 514.58, ALogP 3.9, HBA 6, HBD 0, PSA 89.29, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: NIQWGRWPLNERPM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.7, ALogP 5.33, HBA 6, HBD 0, PSA 89.29, QED 0.23
Compound (SMILES): C(=C/c1ccccc1)\C1=NCCN1
InChIKey: IGISUADTPSLENQ-VOTSOKGWSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 172.23, ALogP 1.7, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: FXJCAIFBZLJKSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.43, ALogP 5.03, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: USIVMVGFDDEQAZ-MZMPZRCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.52, ALogP 2.98, HBA 3, HBD 2, PSA 68.44, QED 0.77
Compound (SMILES): C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: AYBCFPXLXOLPIZ-JIPXPUAJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.69, ALogP 3.64, HBA 7, HBD 4, PSA 136.13, QED 0.23
Compound (SMILES): CC(Oc1ccccc1C(C)C)C1=NCCN1
InChIKey: DAEHQHNTEAMXQC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 232.33, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Cc1ccc(F)c(C2=NCCN2)c1
InChIKey: NXWHIOQBGWJKSH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 178.21, ALogP 1.48, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: ORDDZLUAKWOQJR-VVFCZOMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.52, ALogP 2.98, HBA 3, HBD 2, PSA 68.44, QED 0.77
Compound (SMILES): COc1ccc(C=O)cc1O
InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cccc(C=O)c1O
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC(C)CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: CBXFUGGFUHJDAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.49, ALogP 5.66, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.44, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CCCN1CC(C2=NCCN2)Oc2ccccc21
InChIKey: PAQQKLNYFIWNPQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 245.33, ALogP 1.67, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2ccccc2)cc2c1OCC2(C)C
InChIKey: YFUHWDPSKXJUAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 308.42, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): C[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: QXMSVDRZXCYHTI-SRCQZFHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.46, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: OYWXVFDTIHNXDL-QGPMSJSTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.57, ALogP 4.52, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: LMLIBGCGVNECIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.43, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): c1ccc(NCC2=NCCN2)cc1
InChIKey: FPZTYKLEJPXTKD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 175.24, ALogP 1.1, HBA 3, HBD 2, PSA 36.42, QED 0.72
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: DNBXGTICJYDFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 320.18, ALogP -0.13, HBA 5, HBD 3, PSA 146.34, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: GJGZQTGPOKPFES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 316.4, ALogP 4.32, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CC2
InChIKey: CRDZGGCGDUSBFI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 229.28, ALogP 0.81, HBA 4, HBD 1, PSA 36.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)OC(C1=NCCN1)CN2C
InChIKey: NMIOWUYTWNFIQG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): c1ccc(-c2ncc[nH]2)cc1
InChIKey: ZCUJYXPAKHMBAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Dissociation constant when binding to FK506 binding protein (FKBP).
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CN(CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)CC1CC1
InChIKey: ALTIXRRWNZGIQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.48, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): c1ccc(CCC2=NCCN2)cc1
InChIKey: CPMMXSDLEOJRHI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 174.25, ALogP 1.62, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Cc1cccc2c1OC(C1=NCCN1)CN2C
InChIKey: BGCYQKUTUDBVPZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): Cc1ccc2c3c1CCCN3CC(C1=NCCN1)O2
InChIKey: MBCWQFFIZUQOAP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 1.51, HBA 4, HBD 1, PSA 36.86, QED 0.83
Compound (SMILES): c1ccc2c(c1)NCC(C1=NCCN1)O2
InChIKey: YNANOBAASXATSK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 203.25, ALogP 0.86, HBA 4, HBD 2, PSA 45.65, QED 0.71
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)n[nH]1
InChIKey: RPFUCBPCSIJVSM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 209.64, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.7
Compound (SMILES): COCCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: ABWHIYZVZKKQNR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 574.67, ALogP 4.18, HBA 7, HBD 0, PSA 98.52, QED 0.21
Compound (SMILES): c1ccc(C(CC2=NCCN2)c2ccccc2)cc1
InChIKey: RATCNRNTKXYAHW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 250.35, ALogP 3.21, HBA 2, HBD 1, PSA 24.39, QED 0.88
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: FARIHHBFWQQJLW-XNRPHZJLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.46, ALogP 3.22, HBA 4, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): Nc1nc2ccc(Cl)cc2[nH]1
InChIKey: PDOCNPCPPLPXRV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 731000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 167.6, ALogP 1.8, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): c1ccc(C2=NCCN2)nc1
InChIKey: BPPSPXOWNGOEGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 25280 nM (pChEMBL 4.599999904632568)
Descriptors: MW 147.18, ALogP 0.43, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: ZPSZJXUFHHHORF-IDHHARJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.57, ALogP 4.52, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C1=NCCN1
InChIKey: MDFFTELFADBPIZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 190.25, ALogP 1.46, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)cc1
InChIKey: BPRZPBVOIULUSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Alpha-1A adrenergic receptor using membranes prepared from Rat-1 fibroblasts expressing human Alpha-1A adrenergic receptor
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C
InChIKey: OYCUPESDNTUONE-SOFGYWHQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.45, ALogP 5.19, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CN1CC(C)(C2=NCCN2)Oc2ccccc21
InChIKey: WBVNAGISCJISQM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.28, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: OJMHZETUZYJZAI-XVWGUNQUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.58, ALogP 4.86, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: MJSUQPQBXGYQHP-NYSBEXSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.47, ALogP 3.56, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: REJFPXMKRRYBSC-UCNVEGJOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.5, ALogP 4.05, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WNVXZCMENBYWES-XNRPHZJLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.87, ALogP 3.21, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: LYIXVNJIOYBMOA-JNAXZKDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.6, ALogP 3.44, HBA 3, HBD 3, PSA 60.16, QED 0.66
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VNRVWDFBQJATNK-XGWLTEMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.5, ALogP 2.14, HBA 3, HBD 3, PSA 60.16, QED 0.72
Compound (SMILES): N#CCCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: HLYBPBXTHCHLMG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 569.66, ALogP 4.45, HBA 7, HBD 0, PSA 113.08, QED 0.22
Compound (SMILES): COC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: HSVVVXHRAQHIAQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 530.62, ALogP 4.16, HBA 6, HBD 0, PSA 89.29, QED 0.27
Compound (SMILES): CC(C)Oc1ccccc1OC(C)C1=NCCN1
InChIKey: YQBKUZKHVPTFOO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 248.33, ALogP 2.24, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: CQMXKYDRFMRPTO-QGPMSJSTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.98, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: FLTZEKITQLGBQU-CDHAZOANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.46, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: HXGXZOPMFRVLIW-KJXAQDMKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.69, ALogP 3.94, HBA 4, HBD 2, PSA 71.68, QED 0.66
Compound (SMILES): C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VLMZMRDOMOGGFA-WDBKCZKBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: MOWAUISIARUDCJ-AMHTUMDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.58, ALogP 4.86, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: IKICLORDJDWQQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 274.4, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): c1ccc(OCC2=NCCN2)cc1
InChIKey: GRMJZZBFHKTYDJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 176.22, ALogP 1.07, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: DENVMYPRJDLGGR-BPUDTRNYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.61, ALogP 5.35, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): CC(C)CO
InChIKey: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 74.12, ALogP 0.63, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): O=Cc1ccc(O)cc1
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
Target: Succinate-semialdehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P51649
Assay: Inhibitory activity against SSADH
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N=C(N)Nc1cccc(Cl)c1
InChIKey: DWLMIHRZURMFAQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): Oc1ccc2ccccc2c1
InChIKey: JWAZRIHNYRIHIV-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 144.17, ALogP 2.55, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Nc1ccccc1
InChIKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 93.13, ALogP 1.27, HBA 1, HBD 1, PSA 26.02, QED 0.48
Compound (SMILES): CC(=O)O
InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Dissociation constant for binding to SH2 domain of Fyn protein kinase
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 60.05, ALogP 0.09, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): c1ccncc1
InChIKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 79.1, ALogP 1.08, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(C)=O
InChIKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 88.11, ALogP 0.57, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): O=C(O)CCl
InChIKey: FOCAUTSVDIKZOP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 94.5, ALogP 0.31, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): c1c[nH]cn1
InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 68.08, ALogP 0.41, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UIRWGVLTPPSGEN-QORCZRPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 612.75, ALogP -0.18, HBA 8, HBD 6, PSA 196.95, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)O
InChIKey: BDERJSTZOMHTMH-JVYPIJEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 617.73, ALogP -0.71, HBA 8, HBD 6, PSA 214.22, QED 0.13
Compound (SMILES): O=C(O)C(Cl)Cl
InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 128.94, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C=O)ccc1O
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibitory activity against GABAT
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(C(=O)CS(=O)(=O)CC2CC2)cc2c1OCC2(C)C
InChIKey: VFJATJUXSGULNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.51, ALogP 3.66, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(C(=O)C[S+]([O-])CC2CC2)cc2c1OCC2(C)C
InChIKey: ITPACPHPCYAFQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.51, ALogP 4, HBA 3, HBD 0, PSA 49.36, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(C(=O)CSCC2CC2)cc2c1OCC2(C)C
InChIKey: ROVIGEJGXWWFCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.51, ALogP 4.98, HBA 3, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2ccnc2)cc1
InChIKey: FLYGQJXMRPZYHQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 203.2, ALogP 1.84, HBA 4, HBD 0, PSA 60.96, QED 0.56
Compound (SMILES): Oc1ccc(-n2ccnc2)cc1
InChIKey: CYKCUAPYWQDIKR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plot
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to QPCTL (unknown origin) extracted from Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N=C(N)Nc1ccccc1
InChIKey: QRJZGVVKGFIGLI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 135.17, ALogP 0.99, HBA 1, HBD 3, PSA 61.9, QED 0.4
Compound (SMILES): CC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: NPNBSWGEGKXDPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.88, ALogP 5.24, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): COc1cc(=O)n2c3c(ccc(C)c13)OC(C1=NCCN1)C2
InChIKey: MFCZDZHWHXEGGK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.33, ALogP 1.08, HBA 6, HBD 1, PSA 64.85, QED 0.9
Compound (SMILES): Cc1cccc2c1N(C)CC(C1=NCCN1)O2
InChIKey: TZBSYCKGTLRGAL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccccc21
InChIKey: XUDJUNXWEZQPME-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 217.27, ALogP 0.89, HBA 4, HBD 1, PSA 36.86, QED 0.76
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BNMXUFDTDMYUGI-ZILOHOTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 receptor in rat striatum
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 481.69, ALogP 3.94, HBA 4, HBD 2, PSA 71.68, QED 0.66
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PUZQCAIXBLYSBU-HUUYTVAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.5, ALogP 0.43, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YXVXEONTDCBORX-PEZVSODSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 674.78, ALogP -1.59, HBA 10, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-KXJTVXFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C(O)C(Cl)(Cl)Cl
InChIKey: YNJBWRMUSHSURL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163.39, ALogP 1.44, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCO
InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 102.18, ALogP 1.56, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): c1ccc(-n2ccnc2)cc1
InChIKey: SEULWJSKCVACTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: Microsomal preparation: One lobe of fresh pig liver is obtained (e.g., at about the time of slaughter from a food-processing company) and immediately placed in ice cold 15 mM KH2PO4/250 mM sucrose (pH 7.4) and kept on ice during transportation. A 10 g sample of liver is minced and homogenized in 30 mL of homogenization buffer (15 mM KH2PO4/250 mM sucrose) using a Tekmar homoginizer or equivalent by pulsing 3 times with 20 second pulses. This procedure is repeated for a total of 8x10 g samples of pig liver. The remaining pig liver may be stored at -80 C. The homogenates from the 8 samples are pooled and centrifuged at 13,000xg for 20 minutes at 4 C. to remove crude debris. The supernatant is further centrifuged at 100,000xg for 70 minutes at 4° C. The microsomal pellets are re-suspended into 50 mL of 150 mM KH2PO4/1 mM DTT (pH 7.4) and 1 mL aliquots are stored at -80 C.100-150 ug of pig liver microsomal protein in 150 mM KH2PO4 is incubated at 37° C.
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 144.18, ALogP 1.87, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CCCCCC(=O)O
InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 116.16, ALogP 1.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCC(=O)O
InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 88.11, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCC(=O)O
InChIKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 74.08, ALogP 0.48, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cn1ccnc1
InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to QPCT (unknown origin) assessed as inhibition constant
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 82.11, ALogP 0.42, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1
InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 138.13, ALogP 1.18, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(O)c1
InChIKey: RTZZCYNQPHTPPL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 139.11, ALogP 1.3, HBA 3, HBD 1, PSA 63.37, QED 0.47