lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Affinity for Matrix metalloprotease-14 (MMP-14)
Measurement: Ki = 15872 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12438.6 nM (pChEMBL 4.909999847412109)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PubChem BioAssay. SAR Analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1 in hERG expressing cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  36730 nM (pChEMBL 4.434999942779541)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Affinity for Matrix metalloprotease-15 (MMP-15)
Measurement: Ki = 3997 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTR1
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Affinity for Matrix metalloprotease-16 (MMP-16)
Measurement: Ki = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 2655.5 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-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 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 2109.8 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 10959.5 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whole blood assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-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 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 4736.4 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 I329G mutant expressed in HEK293 cells
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-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 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 1140.7 nM (pChEMBL 5.940000057220459)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 YIS328-330AAA mutant expressed in HEK293 cells
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Inhibition of ADAM33
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-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 = 9849.2 nM (pChEMBL 5.010000228881836)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 4531 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 F127A mutant expressed in HEK293 cells
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of pTACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 960.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 H131A mutant expressed in HEK293 cells
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole)
Measurement: IC50 = 5308.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 P133A mutant expressed in HEK293 cells
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole)
Measurement: Ki = 1871.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 F136A mutant expressed in HEK293 cells
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 5577.4 nM (pChEMBL 5.25)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 2220.8 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT(8 to 13) from human NTS2 receptor expressed in HEK293 cells
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-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 = 4598.5 nM (pChEMBL 5.340000152587891)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 3187.1 nM (pChEMBL 5.5)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at rat NTS1 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 1189.4 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Antagonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inhibition of SR142948a-induced calcium release by FLIPR assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7934.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 4606.4 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 2931.4 nM (pChEMBL 5.53000020980835)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35