lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell free assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist 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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed in baculovirus infected Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: QCDYOIZVELGOLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 D835Y mutant (564 to 958 residues) expressed in baculovirus expression system using tyr 02 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WOINYYVWAXSXMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.83, ALogP 5.11, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: OSIDXFCEXZWGRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: HQPNLIKXAPLWBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F
InChIKey: OJDNHAXBNCOFRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: JBAAMDZTSDRVLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: IVHRCPVPOXPVMJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 588.87, ALogP 9.65, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: ABMZPRJSVFWQHA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 580.81, ALogP 8.53, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIKey: WJRYXBOSWWOCBF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 614.83, ALogP 9.3, HBA 6, HBD 1, PSA 86.58, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 577.77, ALogP 7.51, HBA 7, HBD 1, PSA 110.37, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AFFHOAOTWZWBLF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 633.87, ALogP 9.07, HBA 7, HBD 1, PSA 110.37, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: GRFMNFFXDFTYNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 486.58, ALogP 4.48, HBA 6, HBD 4, PSA 117.53, QED 0.31
Compound (SMILES): CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: MSGQUTXPOGRULO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotinylated Bim BH3 peptide from recombinant His-tagged Bcl2 by ELISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 679.82, ALogP 3.78, HBA 8, HBD 4, PSA 164.55, QED 0.16
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: ZBWAOEUPXWDTQS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 328.38, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: CPMMIVUAUOMULB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.5, ALogP 4.79, HBA 5, HBD 4, PSA 114.29, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN(C)C)c4[nH]nc(N)c34)cc2)c1
InChIKey: KHIGYHIMVWQYPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.54, ALogP 4.7, HBA 5, HBD 4, PSA 108.3, QED 0.33
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DMTDZFGYURLLKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: XTKIFGMBONJHTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: YHFOQUQUEBKFBJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.73, ALogP 7.71, HBA 6, HBD 1, PSA 86.58, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: ZVVIKPIHXSNXJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: QTWQZQOULZVQSB-UOQVMRJOSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at muscarinic M2 receptor in Albino Dunkin-Hartley guinea pig left atria assessed as inhibition of methacholine-induced bradycardia
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.56, ALogP 4.7, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): C[N+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: XONNUPKRLWJHEZ-HSGLFRJESA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at muscarinic M2 receptor in Albino Dunkin-Hartley guinea pig left atria assessed as inhibition of methacholine-induced bradycardia
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.54, ALogP 4.47, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): C[N+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: RCWPNVPTHVJCPA-WNEYBHKTSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at muscarinic M2 receptor in Albino Dunkin-Hartley guinea pig left atria assessed as inhibition of methacholine-induced bradycardia
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.58, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: BJRPPNOJYFZSLY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.52, ALogP 4.66, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZEFHQIOSJWWSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 198.21, ALogP 1.28, HBA 3, HBD 1, PSA 108.92, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIKey: PUMCLQFZOLPQOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): O=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
InChIKey: NQIYGYDPRBEUAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 568.71, ALogP 7.55, HBA 3, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: DLFIQCGXPLUMEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in insect cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 447.53, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: IIQIBRLYHGPETH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 254.27, ALogP -0.59, HBA 6, HBD 2, PSA 111.1, QED 0.76
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PPZQHODYVASSTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in insect cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.97, ALogP 5.55, HBA 2, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: HWCBLDPYKRZMKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in insect cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.52, ALogP 5.04, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O
InChIKey: QXYDZMCSKWWXDZ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 458.85, ALogP -0.95, HBA 10, HBD 3, PSA 148.82, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O
InChIKey: UDHMWSSOLHESKJ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.42, ALogP -0.88, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 83000.4 nM (pChEMBL 4.079999923706055)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CC(=O)CC(=O)CCC(=O)O
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 158.15, ALogP 0.4, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@@]12O
InChIKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.66, ALogP 4.76, HBA 4, HBD 1, PSA 89.67, QED 0.63