lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 5.762 nM (pChEMBL 8.239999771118164)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 18754.3 nM (pChEMBL 4.730000019073486)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition measured for 15 mins by Ellman's method
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed in CHO-FlpIn cells assessed as IP-one accumulation after 40 mins by HTRF assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: IC50 = 17589.4 nM (pChEMBL 4.75)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9547.5 nM (pChEMBL 5.019999980926514)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition measured for 15 mins by Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at Gq/11 coupled recombinant human muscarinic M3 AChR expressed in CHO-FlpIn cells assessed as IP-one accumulation after 40 mins by HTRF assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: Ki = 14410.6 nM (pChEMBL 4.840000152587891)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at Gq/11 coupled recombinant human muscarinic M3 AChR expressed in CHO-FlpIn cells assessed as IP-one accumulation after 40 mins by HTRF assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCc3ccc4ccccc4n3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: NTDBGNDXDHECNB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory Phospholipase A2 (s-PLA2)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 539.64, ALogP 6.55, HBA 5, HBD 1, PSA 86.69, QED 0.17
Compound (SMILES): COc1ccc2cc(-c3cc4cc(C(C)N(O)C(C)=O)ccc4o3)ccc2c1
InChIKey: LWSNDAYNVFVPSH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.42, ALogP 5.56, HBA 4, HBD 1, PSA 62.91, QED 0.37
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(OCCc2ccccc2)cc1
InChIKey: VZUBJHUWPDQMJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.37, ALogP 3.61, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: XMQURKAFXCOQAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 295.34, ALogP 4.4, HBA 3, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CCCn1c2c(ccc1=O)C(NC1Cc3ccccc3C1)CCC2
InChIKey: VCSISPABZMCZRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.45, ALogP 3.39, HBA 3, HBD 1, PSA 34.03, QED 0.94
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3cc(Cl)ccc23)CC1
InChIKey: NBNWDTBOFSRTHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.99, ALogP 4.09, HBA 6, HBD 0, PSA 69.89, QED 0.48
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OCCN(C)C)cc3)c(C)nn12
InChIKey: FBSSOZPVRIFCKC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.58, ALogP 4.58, HBA 6, HBD 0, PSA 45.9, QED 0.49
Compound (SMILES): CN(Cc1ccccc1Cl)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: UYVGESTXOXCCDR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.93, ALogP 2.98, HBA 7, HBD 1, PSA 80.4, QED 0.63
Compound (SMILES): CN(Cc1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: DUKUPYWBYWVDHG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.38, ALogP 3.09, HBA 7, HBD 1, PSA 80.4, QED 0.58
Compound (SMILES): Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
InChIKey: ZHTBAYPUCDCQPX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.24, ALogP 0.91, HBA 6, HBD 2, PSA 102.6, QED 0.71
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCc1ccccn1)CCC2
InChIKey: KJHFOYUJVRLXEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.43, ALogP 2.86, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: DWWXFJMLOQBLOH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 434.93, ALogP 2.98, HBA 7, HBD 1, PSA 80.4, QED 0.63
Compound (SMILES): Cn1c2c(ccc1=O)C(C)(N)CCC2
InChIKey: UKCICYHAJUTYSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 0.9, HBA 3, HBD 1, PSA 48.02, QED 0.66
Compound (SMILES): CC1(N)CCCc2nc(O)ccc21
InChIKey: MCLBAYXIRZRUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.23, ALogP 1.3, HBA 3, HBD 2, PSA 59.14, QED 0.63
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3ccc(Cl)cc23)CC1
InChIKey: FMNYIECFIPKHKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.99, ALogP 4.09, HBA 6, HBD 0, PSA 69.89, QED 0.48
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QZJARKYJDRPUEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.5, ALogP 3.66, HBA 6, HBD 2, PSA 105.97, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1
InChIKey: YPCZZHQNKFJAOP-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 574.67, ALogP 5.05, HBA 7, HBD 2, PSA 106.56, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: ROHZYDZHQKABEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.53, ALogP 3.76, HBA 5, HBD 2, PSA 72.06, QED 0.71
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(CN)cc3)c(C)nn12
InChIKey: GOCCVLPXYSRGRS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.5, ALogP 4.1, HBA 5, HBD 1, PSA 59.45, QED 0.7
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(C(=O)O)cc3)c(C)nn12
InChIKey: BMIVXJKFBLBVFC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 4.34, HBA 5, HBD 1, PSA 70.73, QED 0.67
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)c(CN(C)C)nn12
InChIKey: CQBWYXYXWWTGOJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.97, ALogP 5.05, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: OLMCVWJIZWLPLT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.55, ALogP 4.67, HBA 5, HBD 2, PSA 111.1, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-VBWFMVIDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-LVVLYVGBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1
InChIKey: KYHBBKUJRQGLDD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.5, ALogP 2.87, HBA 6, HBD 1, PSA 77.16, QED 0.67
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: BFEFQNJAWMZVCN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.38, ALogP 3.63, HBA 7, HBD 1, PSA 80.4, QED 0.58
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccs1
InChIKey: QDFWBTHASASXBN-CFMCSPIPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.56, ALogP 1.54, HBA 8, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CCOC(=O)[C@@H](N)CS
InChIKey: YVKSGVDJQXLXDV-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 149.22, ALogP -0.19, HBA 4, HBD 2, PSA 52.32, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: NLOINIFRWVELMB-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 546.73, ALogP 4.72, HBA 6, HBD 1, PSA 96.38, QED 0.41
Compound (SMILES): CSCC[C@@H]1NC[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: LYIZVKRYLGRVLP-ZIBKNMLNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 762.98, ALogP 1.44, HBA 8, HBD 8, PSA 216.41, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: MKJJVMPEBJTMJI-VYGDIUANSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 894.09, ALogP 2.78, HBA 9, HBD 9, PSA 254.74, QED 0.07
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OOIJQVADMZQMAU-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): Cc1ccccc1C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: JWXAIBXOVOQGPU-UCFFOFKASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.56, ALogP 1.79, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccc(Br)cc1
InChIKey: YOXWESGRGYTMPO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.39, ALogP 3.63, HBA 6, HBD 1, PSA 77.16, QED 0.56
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1cccc(Br)c1
InChIKey: YNZAYNCLBCHWGK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 478.39, ALogP 3.63, HBA 6, HBD 1, PSA 77.16, QED 0.56
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1cccnc1
InChIKey: SKCBFQNHIVPQBU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.49, ALogP 2.26, HBA 7, HBD 1, PSA 90.05, QED 0.66
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1
InChIKey: YYCJXQMVIXDIPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.5, ALogP 3.46, HBA 5, HBD 3, PSA 83.06, QED 0.63
Compound (SMILES): CCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: ZBBLHSHKCPKCTH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.43, ALogP 2.48, HBA 5, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1C(C)C
InChIKey: KPINVWVHJUHETP-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.58, ALogP 5.72, HBA 6, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CCCCc1cc2cc(C(C)N(O)C(C)=O)ccc2o1
InChIKey: JRCJUZHTNAMGBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.35, ALogP 4.07, HBA 3, HBD 1, PSA 53.68, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2CCN1CCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: AVPPBLUOVDZTAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.54, ALogP 4.02, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: GJYKVQRJNCOILI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.51, ALogP 3.98, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CN(Cc1ccccc1C(F)(F)F)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: XVYXKABYGRAJKC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.48, ALogP 3.35, HBA 7, HBD 1, PSA 80.4, QED 0.59
Compound (SMILES): Cc1ccc(C(CCCCNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)C(=O)N[C@H](C=O)CC(=O)O)cc1
InChIKey: NIHFWXNSALKYTF-KKFHFHRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.56, ALogP 1.79, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): Cc1cccc(C(CCCCNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)C(=O)N[C@H](C=O)CC(=O)O)c1
InChIKey: QOSDZFKOUZZDSD-KKFHFHRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 520.56, ALogP 1.79, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CC(C)CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: SFYBZPXKAFOYMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.39, ALogP 5.41, HBA 3, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CCCCC(=O)n1c(OC)cc2c1=C(CN)C1CCCCC(C)C1C=2
InChIKey: AYTZUXJMCXLTAG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.5, ALogP 2.67, HBA 4, HBD 1, PSA 57.25, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2CCSC2)cc1
InChIKey: SSKFKDUXMODOQO-PVCWFJFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 576.78, ALogP 4.42, HBA 7, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCC2COCO2)cc1
InChIKey: ORXUJPPMTQVWGM-PVCWFJFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 576.71, ALogP 3.29, HBA 8, HBD 1, PSA 114.84, QED 0.36
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: WDVOBWSBTAJYAL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.53, ALogP 4.28, HBA 5, HBD 2, PSA 111.1, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OXIJPFTXSOSKGQ-BLFWRVEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 724.82, ALogP -0.3, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SKCKLAWSWLNCJU-QNRWOPMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 738.85, ALogP 0.09, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: KYRVGEKZJIYJKZ-YJYFDTPRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 937.12, ALogP 0.45, HBA 9, HBD 11, PSA 326.98, QED 0.04
Compound (SMILES): CCCN(CCC)c1cc(CC)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: PSRSOPBXSWOKOB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 370.93, ALogP 5.55, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)N(C)c1ccccc1
InChIKey: DDJLQAHUKUEJJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.56, ALogP 4.12, HBA 4, HBD 0, PSA 45.25, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: AOJDRYAPCIKYOT-FXDJZMKRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Reversible inhibitory activity against Protease
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 627.7, ALogP -1.17, HBA 9, HBD 6, PSA 217.43, QED 0.15
Compound (SMILES): CC(C)c1c(-c2ccccc2)cc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: RACCRJRLIWPIFP-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.51, ALogP 5.54, HBA 4, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NTJKXTRCYCPBHT-NHCUHLMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.5, ALogP 4.94, HBA 5, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2cccnc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JTECTVWAYXWKMC-NHCUHLMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.5, ALogP 4.94, HBA 5, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PARQAANEDSREBR-YXOGWZJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 681.8, ALogP 0.63, HBA 7, HBD 9, PSA 237.18, QED 0.07
Compound (SMILES): COc1cc(-c2cc3cc(C(C)N(O)C(C)=O)ccc3o2)cc(OC)c1OC
InChIKey: HDTXEWOHJMBAJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.42, ALogP 4.42, HBA 6, HBD 1, PSA 81.37, QED 0.5
Compound (SMILES): O=C(O)C(Cc1ccc(O)c(O)c1)C(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: HEWZPXBMFIXHJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.33, ALogP 1.7, HBA 6, HBD 6, PSA 155.52, QED 0.41
Compound (SMILES): Nc1cc(OCc2ccccc2)nc(N)n1
InChIKey: MVIHQMTVQZOYCE-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.22, HBA 5, HBD 2, PSA 87.05, QED 0.81
Compound (SMILES): Cn1c2c(ccc1=O)C(NCCc1ccc(C(F)(F)F)cc1)CCC2
InChIKey: IBIJVXMFUOIWEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.38, ALogP 3.61, HBA 3, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): Cc1ccc(CCNC2CCCc3c2ccc(=O)n3C)cc1
InChIKey: HXQPCYMEBCABSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 18180 nM (pChEMBL 4.739999771118164)
Descriptors: MW 296.41, ALogP 2.9, HBA 3, HBD 1, PSA 34.03, QED 0.94
Compound (SMILES): CC1C(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)=Cc2ccccc21
InChIKey: KPFNWYVWLUHPGO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.46, ALogP 4.26, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: PFLZMOIIUQZDNV-UVXJWDRCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 504.64, ALogP 0.54, HBA 6, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Oc1ccccc1
InChIKey: XJRQIMUDQRZPFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.49, ALogP 3.72, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): CCCN(CC1CC1)c1cc(S(C)(=O)=O)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: TXBOXDLAWDHXOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.42, ALogP 5.04, HBA 6, HBD 0, PSA 67.57, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FWQGDGPDBUUACD-OKDNLZPVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 752.88, ALogP 0.48, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): CCCCCCCCCCc1cc2cc(C(C)N(O)C(C)=O)ccc2o1
InChIKey: OGCATCOXTYVDFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.51, ALogP 6.41, HBA 3, HBD 1, PSA 53.68, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(C(C)C)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: FDCHNOMAFUXOOL-QZLYEXPISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.52, ALogP 4.98, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): Oc1ccc2c(c1O)Cc1cccc3c1C2CNC3
InChIKey: ZQTSNGJHMUKLOM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro inhibition of [125I]SCH-23982 binding to Dopamine receptor D1 of rat striatal membrane
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 253.3, ALogP 2.24, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)cc1)CCC2
InChIKey: OCUIHMJWYIQERH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 316.83, ALogP 3.25, HBA 3, HBD 1, PSA 34.03, QED 0.94
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2noc(O)n2)c1)c1ccccc1
InChIKey: LFZNRJIBQMYAOO-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 530.56, ALogP 1.83, HBA 9, HBD 4, PSA 188.79, QED 0.18