lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: UATJOHRKUKXMDS-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 344.46, ALogP 2.85, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: ADLOOPCDYMHBCL-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.43, ALogP 2.51, HBA 5, HBD 3, PSA 79.18, QED 0.29
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)CC
InChIKey: CSRIZCWNXGFWPI-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.46, ALogP 2.85, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: DOBQQSCDUKPTFL-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.27
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)CC
InChIKey: PKOGLXVAYQWMMT-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: QEULZLVHLYBHJN-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C(C)C
InChIKey: UNASKJWJXMEQQF-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: IFKSLVQLRLKBBZ-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.24
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C(C)C)C(C)C
InChIKey: JAXYQFKHWPKXMM-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.54, ALogP 4.02, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCc3ccccc3)c2)c1
InChIKey: VTIBTSKQFUMCHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Displacement of [3H]-anandamide from rat brain FAAH after 30 mins by scintillation counting
Measurement: IC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 388.47, ALogP 4.56, HBA 3, HBD 2, PSA 81.42, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIKey: QUBIUNUTMJDDEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 535.95, ALogP 4.74, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc(Cl)nn2)cc1
InChIKey: WILZWWWYCSCGPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 557.14, ALogP 5.87, HBA 6, HBD 0, PSA 67.15, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccc(Cl)nn4)n3)CC2)cc1
InChIKey: HFDSJWUMUVYXTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 611.11, ALogP 6.58, HBA 6, HBD 0, PSA 67.15, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: PXLMLYINEMLTJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 555.17, ALogP 7.08, HBA 4, HBD 0, PSA 41.37, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)cc4)n3)CC2)cc1
InChIKey: PUBBBRZNLPBFOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 559.13, ALogP 6.91, HBA 4, HBD 0, PSA 41.37, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccc(Cl)cc4)n3)CC2)cc1
InChIKey: NABRLZDRVBQUJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 609.14, ALogP 7.79, HBA 4, HBD 0, PSA 41.37, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccccc2)cc1
InChIKey: PBHRIABKWDJCPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.72, ALogP 6.42, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccccc4)n3)CC2)cc1
InChIKey: DUZSQEFKRVQDGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.68, ALogP 6.25, HBA 4, HBD 0, PSA 41.37, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccccc4)n3)CC2)cc1
InChIKey: HPPIMWYSQVFHBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 574.69, ALogP 7.13, HBA 4, HBD 0, PSA 41.37, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: YKBZLLVSEVPVRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 571.77, ALogP 6.97, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc5ccccc5n4)n3)CC2)cc1
InChIKey: KIKPWQUGNBXSGU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 575.73, ALogP 6.8, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccc5ccccc5n4)n3)CC2)cc1
InChIKey: YERBMYULJHLCJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 625.74, ALogP 7.68, HBA 5, HBD 0, PSA 54.26, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2-c2ccc(C)cc2)nn1
InChIKey: JORUVPQQMNYSPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 552.72, ALogP 5.22, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2-c2ccc(F)cc2)nn1
InChIKey: CACFKPKYDGBCAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.69, ALogP 5.05, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2-c2ccc(C(F)(F)F)cc2)nn1
InChIKey: CTSWBBGQRXLCOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 606.69, ALogP 5.93, HBA 7, HBD 0, PSA 76.38, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccccc3)n2)CC1
InChIKey: AVEKLZWJKSXADB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.56, ALogP 4.58, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIKey: HVEDKDPYKOZMSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.54, ALogP 6.51, HBA 4, HBD 0, PSA 44.12, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc4ccccc4n3)n2)CC1
InChIKey: IVFLIKKKPPQPPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.61, ALogP 5.13, HBA 6, HBD 0, PSA 77.32, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: QKZXDUSJODZOOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 7.06, HBA 5, HBD 0, PSA 57.01, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-WPVGIGHWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-NLOSWMTRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-KRSGOESDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNCC(O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-KNTRCKAVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNCC(O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-BSYVCWPDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-QLCFTWLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 893.86
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 893.86
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-WPVGIGHWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 795.76
Compound (SMILES): Cl.O=C(CN1C(=O)CC[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C1=O)NO
InChIKey: AUQYMDJPPJGRTJ-QNTKWALQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 20380 nM (pChEMBL 4.690000057220459)
Descriptors: MW 360.37, ALogP -1.16, HBA 6, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): Cl.O=C(CCNC(=O)[C@@H]1Cc2ccccc2CN1)NO
InChIKey: QEOHNEYAVLMPDE-MERQFXBCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 37080 nM (pChEMBL 4.429999828338623)
Descriptors: MW 263.3, ALogP -0.29, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): Cl.O=C(CCCNC(=O)[C@@H]1Cc2ccccc2CN1)NO
InChIKey: IMTSQVHVWGTJOU-YDALLXLXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.32, ALogP 0.1, HBA 4, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): Cl.O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NO
InChIKey: LWQNXAJYLMEUSZ-PPHPATTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 21680 nM (pChEMBL 4.659999847412109)
Descriptors: MW 249.27, ALogP -0.68, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl
InChIKey: DUUZKDIQYNHTQW-RWHJDYSMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 83850 nM (pChEMBL 4.079999923706055)
Descriptors: MW 263.3, ALogP -0.29, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): CCCN(CCC)c1cc(N(CCOC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: RNSSSYXWTPONBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.97, ALogP 4.8, HBA 7, HBD 0, PSA 55.13, QED 0.43
Compound (SMILES): CCCN(CCC)c1cc(N(COC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: BHKGCOKSBGNTIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.94, ALogP 4.76, HBA 7, HBD 0, PSA 55.13, QED 0.44
Compound (SMILES): CCC(CC)Nc1c(C)c(Nc2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: PJNQITGQTBQMIV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.88, ALogP 4.44, HBA 7, HBD 2, PSA 76.37, QED 0.64
Compound (SMILES): CCC(CC)Nc1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: YYBQBSADJQMMBT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.88, ALogP 4.15, HBA 7, HBD 1, PSA 67.58, QED 0.67
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: GTCOOEAGTNEARW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.9, ALogP 4.46, HBA 7, HBD 1, PSA 67.58, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: RPRKVHJASHDEOD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 388.9, ALogP 4.18, HBA 7, HBD 0, PSA 58.79, QED 0.58
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2nccn12
InChIKey: REMGRHFBTRPVEO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.92, ALogP 5.07, HBA 6, HBD 1, PSA 54.69, QED 0.58
Compound (SMILES): CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2nccn12
InChIKey: KKSDIZNEILOMDJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.92, ALogP 4.79, HBA 6, HBD 0, PSA 45.9, QED 0.56
Compound (SMILES): CCCN(CCC)c1cc(N(CC)c2ccc(OC)cc2Cl)nc2nccn12
InChIKey: GJPUIJBHCBLJOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.94, ALogP 5.18, HBA 6, HBD 0, PSA 45.9, QED 0.49
Compound (SMILES): CCCN(CCC)c1nc(N(C)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: RAWBLGOCJOLKTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.9, ALogP 4.18, HBA 7, HBD 0, PSA 58.79, QED 0.58
Compound (SMILES): CCC(CC)n1ccc2c(Nc3ccc(OC)cc3Cl)nc3ccnn3c21
InChIKey: NLJDWTCQXANWIX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.88, ALogP 5.45, HBA 6, HBD 1, PSA 56.38, QED 0.48
Compound (SMILES): CCc1cc(OC)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIKey: JWJSWPQPNAEHNQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 377.49, ALogP 5.36, HBA 6, HBD 1, PSA 56.38, QED 0.47
Compound (SMILES): CCc1cc(Cl)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIKey: UMMMHPGCVORHON-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 381.91, ALogP 6, HBA 5, HBD 1, PSA 47.15, QED 0.44
Compound (SMILES): CCC(CC)n1ccc2c(Cc3c(C)cc(C)cc3C)nc3ccnn3c21
InChIKey: STZUQSKHHQPAIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.51, ALogP 5.56, HBA 4, HBD 0, PSA 35.12, QED 0.47
Compound (SMILES): CCC(CC)n1ccc2c(Nc3c(C)cc(C)cc3C)nc3ccnn3c21
InChIKey: GAFQBRBERHUGTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.49, ALogP 5.71, HBA 5, HBD 1, PSA 47.15, QED 0.49
Compound (SMILES): CCc1ccc(Oc2nc3ccnn3c3c2ccn3C(CC)CC)c(OC)c1
InChIKey: DUPFQDYPGGZSAY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.48, ALogP 5.41, HBA 6, HBD 0, PSA 53.58, QED 0.43
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC
InChIKey: LIAMYYCFLISICT-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.43, ALogP 2.51, HBA 5, HBD 3, PSA 79.18, QED 0.29
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC
InChIKey: KJFLETWAWIKQDB-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.27
Compound (SMILES): CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC
InChIKey: AMIKPLQPRZKGPT-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.23
Compound (SMILES): CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN
InChIKey: FVSKSGJFHGGNFO-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.49, ALogP 3.42, HBA 5, HBD 3, PSA 93.17, QED 0.25
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C
InChIKey: NOSXUGQNMJRXTB-SXOVAMJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.55, ALogP 4.04, HBA 5, HBD 2, PSA 70.39, QED 0.27
Compound (SMILES): CC(Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C)CC(C)(C)C
InChIKey: YBZFKSTWHPIENP-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.62, ALogP 4.76, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): CCNCCn1c(CC(C)CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: HZNDGSQQXJEQBA-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.54, ALogP 3.78, HBA 5, HBD 3, PSA 79.18, QED 0.27
Compound (SMILES): CCN(CC)CCn1c(CC2CC3CCC2C3)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: JKSYLHAZXRHNDG-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.56, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(N3CCNCC3)cc2)n1
InChIKey: GHBUPSVATJKTRR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of human ILK activity assessed myelin basic protein phosphorylation by radiometric kinase assay in the presence of [gamma 32P]ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.6, ALogP 5.31, HBA 5, HBD 2, PSA 62.19, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIKey: HNXYHZZMVJBSRC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: In Vitro Kinase Assay: PDK-1 kinase activity This in vitro assay was performed using a PDK-1 kinase assay kit (Upstate, Lake Placid, N.Y.) according to the vendor's instructions. This cell-free assay is based on the ability of recombinant PDK-1, in the presence of DMSO vehicle or the test agent, to activate its downstream kinase serum- and glucocorticoid-regulated kinase (SGK.) which, in turn, phosphorylates the Akt/SGK-specific peptide substrate RPRAATF with [γ-32]-ATP. The [32P]-phosphorylated peptide substrate was then separated from the residual [γ-32P]-ATP using PS1 phosphocellulose paper and quantitated by a scintillation counter after three washes with 0.75% phosphoric acid.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.47, ALogP 5.51, HBA 4, HBD 1, PSA 77.98, QED 0.36
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 795.76
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-QLCFTWLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 883.87
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 883.87
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: XSDXBRNBCVMTEE-JLHYYAGUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 794.73
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: GBEWRSJQTLMKTO-JLHYYAGUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 882.84
Compound (SMILES): O=C(CNCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: HCQYXICOBMKIRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 513.6, ALogP 5.12, HBA 6, HBD 3, PSA 96.01, QED 0.26
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: UKYNTSAWGXWBFQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 527.63, ALogP 5.51, HBA 6, HBD 3, PSA 96.01, QED 0.23
Compound (SMILES): O=C(CCNCCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: AWJGEENOHURINO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.66, ALogP 5.9, HBA 6, HBD 3, PSA 96.01, QED 0.2
Compound (SMILES): O=C(CCNCCCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: KTMTUPHTVNDPJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.68, ALogP 6.29, HBA 6, HBD 3, PSA 96.01, QED 0.17
Compound (SMILES): O=C(CNCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: DIWGQLKDVUAWID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.63, ALogP 5.51, HBA 6, HBD 3, PSA 96.01, QED 0.24
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ULABGWUYZRTDHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.66, ALogP 5.9, HBA 6, HBD 3, PSA 96.01, QED 0.21
Compound (SMILES): O=C(CCNCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: DJFVILMGABHEQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.68, ALogP 6.29, HBA 6, HBD 3, PSA 96.01, QED 0.18
Compound (SMILES): O=C(CCNCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: YBIZIAOYICQADS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 569.71, ALogP 6.68, HBA 6, HBD 3, PSA 96.01, QED 0.16
Compound (SMILES): O=C(CNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: LOHRAGBTUWVJJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 541.66, ALogP 5.9, HBA 6, HBD 3, PSA 96.01, QED 0.17
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: JIGGUHFOHWJPOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.68, ALogP 6.29, HBA 6, HBD 3, PSA 96.01, QED 0.15
Compound (SMILES): O=C(CCNCCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: USRMGDJTJJOPSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 569.71, ALogP 6.68, HBA 6, HBD 3, PSA 96.01, QED 0.13
Compound (SMILES): O=C(CCNCCCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: AZJSQHOYALXJEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 583.74, ALogP 7.07, HBA 6, HBD 3, PSA 96.01, QED 0.12
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3oc4c(NCc5cccnc5)ncnc4c23)CO1
InChIKey: DFDQXLVQMVNGEE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.51, ALogP 3.47, HBA 9, HBD 1, PSA 98.43, QED 0.51
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: MERWGYSKTWXXSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.54, ALogP 4.13, HBA 8, HBD 1, PSA 89.2, QED 0.5
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: NHPLJPOZRUZKND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 466.59, ALogP 2.87, HBA 9, HBD 1, PSA 88.78, QED 0.61
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3oc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIKey: XQPIGYNITVJZRB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.56, ALogP 2.2, HBA 10, HBD 1, PSA 98.01, QED 0.6
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIKey: JPPKVWKIBHEEGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.64, ALogP 2.25, HBA 10, HBD 1, PSA 100.22, QED 0.51
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3oc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1
InChIKey: ZARYAJCIFUJCDR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.61, ALogP 1.59, HBA 11, HBD 1, PSA 109.45, QED 0.5
Compound (SMILES): CC1(C)CCc2c(NCCO)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: DTJNUDNOBCGTPD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.5, ALogP 3.7, HBA 8, HBD 3, PSA 108.99, QED 0.43
Compound (SMILES): CCNc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: UGEXFJGYLFXPNT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 424.55, ALogP 3.46, HBA 8, HBD 2, PSA 88.34, QED 0.62
Compound (SMILES): CCN(C)c1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: SDXDROLDNVOSMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.58, ALogP 3.49, HBA 8, HBD 1, PSA 79.55, QED 0.63
Compound (SMILES): CC(C)Nc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: YDDOKULECCVFMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 438.58, ALogP 3.85, HBA 8, HBD 2, PSA 88.34, QED 0.6
Compound (SMILES): CCNc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: BGOQUVGOCSMNKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.56, ALogP 4.14, HBA 7, HBD 2, PSA 96.18, QED 0.54
Compound (SMILES): CCN(C)c1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: LXTJQXJODRSMRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.59, ALogP 4.17, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: ZZIYTDPDYPNEHS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 450.59, ALogP 4.53, HBA 7, HBD 2, PSA 96.18, QED 0.51
Compound (SMILES): CCN(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: WXDAFRGTHFUIST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 416.53, ALogP 4.75, HBA 7, HBD 1, PSA 79.97, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl
InChIKey: GUXKEEFKMYAXSC-QNTKWALQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 36580 nM (pChEMBL 4.440000057220459)
Descriptors: MW 291.35, ALogP 0.35, HBA 4, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl
InChIKey: LVTHSQLZTDLDOC-IODNYQNNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 27520 nM (pChEMBL 4.559999942779541)
Descriptors: MW 305.38, ALogP 0.74, HBA 4, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cl.O=C(N[C@H](C(=O)NO)c1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIKey: JLMYPTXNUWCXIP-MOGJOVFKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.37, ALogP 1.06, HBA 4, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): Cl.O=C(N[C@@H](Cc1ccccc1)C(=O)NO)[C@@H]1Cc2ccccc2CN1
InChIKey: SLKCMCARAPHTEY-QJHJCNPRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate
Measurement: IC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.4, ALogP 0.93, HBA 4, HBD 4, PSA 90.46, QED 0.48