lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CCO)c2=O)cc1
InChIKey: YUKWDLIKAHBTHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.54, ALogP 2.81, HBA 7, HBD 2, PSA 106.58, QED 0.46
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WMFPGJIEXUIPGN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.39, ALogP 2.49, HBA 4, HBD 2, PSA 94.55, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-IBGZPJMESA-N
Target: Sialin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA2
Assay: Non-competitive inhibition of human recombinant-Sialin expressed in HEK293 cells assessed as reduction in [3H]Neu5Ac uptake incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@@H]1CS
InChIKey: KLCDUNQMSZJEDY-CVEARBPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): NCCCS(=O)(=O)O
InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1
InChIKey: LLCRQHGZDKIAJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit cyclooxygenase-2 enzyme in human whole blood was determined
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.46, ALogP 4.13, HBA 5, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1
InChIKey: CXAFWBHDYGONMZ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIKey: OLSNNSDAOCWUDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.57, ALogP 3.93, HBA 7, HBD 1, PSA 95.58, QED 0.43
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1
InChIKey: PNHFDVSKDSLUFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.49, ALogP 3.76, HBA 6, HBD 2, PSA 97.47, QED 0.56
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: LMEUGHUVZLECBH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.31, ALogP 3.72, HBA 4, HBD 2, PSA 94.55, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XBHDLYFGHVKBTL-ZROIDTBISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 457.44, ALogP -1.25, HBA 7, HBD 8, PSA 216.35, QED 0.12
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: VGOLBSXVJJOMNA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: USLXEJHBBSQMLD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.42, ALogP 2.74, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-ZROIDTBISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccncc2)cc1
InChIKey: ZWLWOTHDIGRTNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(Cc2ccncc2)cc1
InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 169.23, ALogP 2.67, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@@H]1CS
InChIKey: YSERSWXWBJFHEC-CABCVRRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@H]1CS
InChIKey: KLCDUNQMSZJEDY-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(C(C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIKey: HPYJQHRYCGNSRU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.49, ALogP 4.3, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): c1cncc(-c2c3ccccc3cc3ccccc23)c1
InChIKey: XVELJKVGYZEBLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): c1ccc2c(-c3ccncc3)c3ccccc3cc2c1
InChIKey: YBUFEUDZXKMCFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): COc1cc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc(OC)c1
InChIKey: BYYWAHBQTGJBCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.43, ALogP 1.76, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccccc1)C3
InChIKey: VPRHENAYKAVOCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 1.75, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FYKWNKRNOODGMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.59, ALogP 4.34, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
InChIKey: NOYDKOIPFXMKRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.59, ALogP 4.45, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21
InChIKey: BTAAUCXCDDCOHW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secreted pancreatic PLA2
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 388.46, ALogP 3.44, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: YBXYPMVTWBRFAI-SAVGLBRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.58, ALogP -2.12, HBA 9, HBD 7, PSA 230.26, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1OC
InChIKey: MEDOAKSPIIOKFU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)c(F)c3)nc3sccn23)cc1
InChIKey: LPFFZAPRSCUBPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit cyclooxygenase-2 enzyme in human whole blood was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.44, ALogP 4.41, HBA 5, HBD 0, PSA 51.44, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc3sccn23)cc1
InChIKey: IXJJAPZCYPSAJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit cyclooxygenase-2 enzyme in human whole blood was determined
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.45, ALogP 4.27, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Oc1cc(F)ccc1Oc1ccccc1
InChIKey: DEMPPYSGPXLMNG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reaction buffer (50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 1 M potassium glutamate, 8 v/v % glycerol) containing 1.5 mM trans-2-butenoyl-CoA and 350 μM NADPH.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 204.2, ALogP 3.32, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccccn2)cc1
InChIKey: MMXYNKLYVRNTCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(C(c2ccccc2)c2cccnc2)cc1
InChIKey: HGVLJGHVYCBNBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(C)cc3o2)cc1
InChIKey: BSEYWXDBSOCPQP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: MVUVSHXUPTVDBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.92, ALogP 4.69, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): Clc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: USKVYSVSXWHTPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.94, ALogP 5.12, HBA 5, HBD 2, PSA 52.55, QED 0.62
Compound (SMILES): Cc1cn2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)nc2s1
InChIKey: OHQNIGDRIIRUFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit cyclooxygenase-2 enzyme in human whole blood was determined
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: BHPFUCZWSRDHAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.44, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: UROZVASCLWFZOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2cc(Cl)c(OCCCC(=O)O)cc12
InChIKey: NFMOLPUQIOKZFB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.76, ALogP 4.38, HBA 4, HBD 2, PSA 94.55, QED 0.45
Compound (SMILES): O=C1COc2ccc(CN3CCN(c4ccccc4)CC3)cc2N1
InChIKey: NFRIERLNKMVOKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.4, ALogP 2.34, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BHKXQYNUEGAIAZ-RTKAOUNRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 509.73, ALogP 6.74, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: YRTKLZDQSKUCQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.44, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YPFPFSCNQTZCOE-UKTARXLSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 507.54, ALogP -1.63, HBA 9, HBD 8, PSA 233.42, QED 0.11
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: FHSWVEPGYSZCOZ-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: DIXHMXZSDRJNLS-UBCRSLPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 676.94, ALogP 7.91, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C3
InChIKey: GAYYBAJBQWLHKS-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.5, ALogP 0.8, HBA 9, HBD 5, PSA 197.65, QED 0.31
Compound (SMILES): O=C1COc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: XJCFFIUVQKFBHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki > 5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: MOWGNBXIJRPPMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 353.42, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): O=P(O)(O)C(O)(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: VYRYXBZGNQRZTL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 352, ALogP 1.36, HBA 4, HBD 6, PSA 147.32, QED 0.35
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1
InChIKey: YZWIIEJLESXODL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT1 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 46960 nM (pChEMBL 4.329999923706055)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccccc3)oc2c1
InChIKey: IIQZFVFIGAEZAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccc4ccccc4c1)C3)CO2
InChIKey: QKEXMWDCVFLAQM-NBCVKUGOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by forskolin stimulated cAMP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.53, ALogP 4.5, HBA 5, HBD 1, PSA 51.16, QED 0.66
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccc1)C3)CO2
InChIKey: WKYOKNFQIYLUIR-QPXQOZNCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by forskolin stimulated cAMP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.47, ALogP 3.35, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1csc4ccccc14)C3)CO2
InChIKey: WHNFSMFOYMLNKR-BGWODGLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by forskolin stimulated cAMP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.56, ALogP 4.56, HBA 6, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(n4ccc5cc(F)ccc54)CC1CC3)CO2
InChIKey: JNQGARYQOOKJCC-GRERDSQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound against serotonin transport by HC5-5-HT transporter
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.48, ALogP 4.71, HBA 5, HBD 0, PSA 35.86, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: RCWYEZYTOVCNOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.45, ALogP 2.96, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: RKZVRIHTYWJVDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@H]1CS
InChIKey: KSCNYKDWJTZFRI-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCCCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: RXKQKYXTPQRLBB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.4, ALogP 3.4, HBA 5, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: OXVFDZYQLGRLCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human 6His-tagged PPARgamma LBD expressed in Escherichia coli BL21(DE3) using FITC-NTKNHPMLMNLLKDNPAQD peptide by isothermal titration calorimetry
Measurement: Kd = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ILQSYUPQZVZUKN-PKNBQFBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YDVTVHXTKIZGHH-MHWRWJLKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2
InChIKey: OPACNJRYYGOHET-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XYXWXGMETORNHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 586.76, ALogP 5.78, HBA 8, HBD 3, PSA 103.79, QED 0.11
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: YJZOCKRJFJPMEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RRNSZEXFIKGQOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: IRNJSRAGRIZIHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-FRET competitive binding assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.43, ALogP 2.8, HBA 6, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CC1)CC2
InChIKey: MPWAPKMGKXJWBD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.39, ALogP 3.01, HBA 5, HBD 1, PSA 53.66, QED 0.8
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: RYDWUZQWFYGKCX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2
InChIKey: MNLXGBVUKOEYDJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.47, ALogP 4.18, HBA 5, HBD 1, PSA 53.66, QED 0.74
Compound (SMILES): Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)o1
InChIKey: AKNHUVAHJSOISW-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: IUIWPNTXSMRRPX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 529.66, ALogP 5.48, HBA 7, HBD 2, PSA 91.76, QED 0.23
Compound (SMILES): Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BONFKPKTJNBVIB-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 670.83, ALogP 6.47, HBA 9, HBD 2, PSA 121.3, QED 0.16
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCIXVEZFKFKQET-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 584.74, ALogP 5.16, HBA 8, HBD 2, PSA 95, QED 0.22
Compound (SMILES): Cc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XZIMKCMTLPLEJK-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 4.82, HBA 8, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor kappa 1 by displacing radioligand [3H]U-69593
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor delta 1 by displacing radioligand [3H][D-Ala2,D-Leu5]enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: GFHIYBVKWGIEDC-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 493.6, ALogP 6.73, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: VZQRFGZHAASEKW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 499.99, ALogP 6.3, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NDFUQIJCBHKFET-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 485.97, ALogP 6.26, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: KCQGDRBBVRBNEE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H][D-Ala2,D-Leu5]enkephalin binding to human Opioid receptor delta 1 in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.55, ALogP 4.82, HBA 4, HBD 0, PSA 30.17, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MHVVFWWUGMEQPT-OQLLNIDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LCGMVNDXDILPJF-HWKANZROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: GQPGTQPICSXROA-GGKHHMRBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 456.76, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O
InChIKey: WNRROSMWZRSPJW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 548.06, ALogP 6.73, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIKey: IIOHXNRYFRSQCK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CMZNUXVOUGBEOW-BQYQJAHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KTYYNPXOHIIOHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RSSFEFAHSOYPIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@H]1CS
InChIKey: SZYXPUAQRACFJD-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: OIFHTMLNBMLSPV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: MTGALPCIDMQJOU-HHUFISPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.74, ALogP 5.59, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS
InChIKey: KSCNYKDWJTZFRI-CVEARBPZSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: NHPMGBFDAPCAMB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: KFSJDULVAZTEOX-HWKANZROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CDUYEXOQKSPFJG-GQCTYLIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WMCHMBHWRLPJKP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67486 nM (pChEMBL 4.171000003814697)
Descriptors: MW 264.28, ALogP 2.99, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: YSSYHMDWUMVMEA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: AVAFNNKIIKKSIQ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 648.81, ALogP 4.49, HBA 9, HBD 2, PSA 129.14, QED 0.2
Compound (SMILES): O=C(NCc1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: ZMKDYQONTIIETL-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(N)Cc1ccc(Cl)cc1
InChIKey: WWPITPSIWMXDPE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human dopamine transporter
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 169.66, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72