lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: GXMFPDCIAWSZFR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged human DDR1 (440 to 876 residues) expressed in Baculovirus expression system
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 549.56, ALogP 5.98, HBA 7, HBD 5, PSA 134.06, QED 0.18
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
InChIKey: URWCXPXBBITYLR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and pyrophosphate after 15 mins by malachite green-based microplate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 269.14, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): O=C(O)CSc1nnc(NC(=S)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: LUNMJIBTIDLVBX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Noncompetitive inhibition of diphenolase activity of mushroom tyrosinase preincubated for 10 mins followed by addition of L-DOPA measured for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.43, ALogP 3.54, HBA 6, HBD 3, PSA 87.14, QED 0.52
Compound (SMILES): NCCCc1cc(Cl)cc2c1OC(CCc1cccc3ccccc13)CC2=O
InChIKey: CDZZBXHFECBHBX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.91, ALogP 5.35, HBA 3, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): Cl.Cl.NCCCc1cc(Cl)cc2c(=O)cc(CCc3cccc4ccccc34)oc12
InChIKey: OXAYATABWMSJDD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.9, ALogP 5.28, HBA 3, HBD 1, PSA 56.23, QED 0.49
Compound (SMILES): NCCCCCOc1ccccc1OCCc1c[nH]c2ccccc12
InChIKey: QKEAOPINPYGSNX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 receptor
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 338.45, ALogP 4.3, HBA 3, HBD 2, PSA 60.27, QED 0.54
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HWYAJWGCCGYCLK-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 597.28, ALogP 8.52, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Br)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WUNQOHRFNWYXSP-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 641.73, ALogP 8.63, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3cccc(Cl)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LVXSPKCXNLUEII-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.28, ALogP 8.52, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UHACKXYFRVCZBN-PJVGDJALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 631.73, ALogP 9.17, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C
InChIKey: KTBAIBUBSGVINZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Competitive binding affinity to PPARbeta/delta (unknown origin) by TR-FRET assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.54, ALogP 5.9, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(=O)O)ccc1c23
InChIKey: CNBCPSZIPVQUHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.42, ALogP 3.32, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(F)cc4)ccc1c23
InChIKey: SUFMFRWLORNKTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 370.41, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: DMABOFGJAMBSJE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 318.4, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCCNC(=O)OC(C)(C)C)ccc1c23
InChIKey: RIYLKKASIJSSKH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.56, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23
InChIKey: JFSBLFHOLQSPDO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 358.46, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCN(C)CC4)ccc1c23
InChIKey: GUJORBLKCGZUQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.55, ALogP 1.74, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccccn3)c3ccccc23)cc1
InChIKey: BYSUPEAEGZRXIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccnc(N)c3)c3ccccc23)cc1
InChIKey: DSBZQMQVJJPSIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 534.66, ALogP 6.87, HBA 6, HBD 3, PSA 107.09, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3N)c3ccccc23)cc1
InChIKey: CTLVZTMBHKZFIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.66, ALogP 6.87, HBA 6, HBD 3, PSA 107.09, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: PNRBQMZDBPEICZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 576.7, ALogP 7.25, HBA 6, HBD 3, PSA 110.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: IEIWIPIQYLVOCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 576.7, ALogP 7.25, HBA 6, HBD 3, PSA 110.17, QED 0.18
Compound (SMILES): COCC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: OSYGDWRURYLVIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 606.73, ALogP 6.88, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COCC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: JXPFBRYPSJLQII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 606.73, ALogP 6.88, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): CNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: LSTJDRAIGHTXFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.7, ALogP 6.65, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): COc1ccc(COC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: BRDPJHLLDFKNGI-FRXNWTSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.86, ALogP 7.87, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GGBRDAUMUXSKBB-RAFPFBLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 625.67, ALogP 7.78, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: FTZPUWOUSNGUAY-MXMJEZIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 583.85, ALogP 7.4, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): C=CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OIKUFFGQDPLXOC-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.87, ALogP 7.56, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ROQYVYNMGWXAQV-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 597.88, ALogP 7.79, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NVIYQRQPFVMUJF-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 593.85, ALogP 7.01, HBA 5, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JISWMUKEXLMVGZ-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 561.85, ALogP 7.44, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: JUHZCNLGDKZRME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.43, ALogP 3.36, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)C4CCCCC4)ccc1c23
InChIKey: SWOAKXBUWVPXQO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 358.46, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4)ccc1c23
InChIKey: HAMJXFNPXNVTNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.4, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23
InChIKey: GXWJCFDVSKHZKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 388.39, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Cl)ccc4OC)ccc1c23
InChIKey: PDETUCJYNSZMJK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.89, ALogP 4.28, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23
InChIKey: JTOXINSTQFVILZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.34, ALogP 4.39, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): COCCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: LYCKQJNDNWHGJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 620.75, ALogP 6.67, HBA 7, HBD 3, PSA 119.4, QED 0.14
Compound (SMILES): CC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: PPJBCBIGKHEBIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 565.68, ALogP 6.51, HBA 7, HBD 3, PSA 115.1, QED 0.2
Compound (SMILES): COCCNC(=O)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: RIXGUEXIIVCQKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 606.73, ALogP 6.63, HBA 7, HBD 3, PSA 119.4, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(C(=O)NCCN4CCOCC4)c3)c3ccccc23)cc1
InChIKey: HNTBYCLQOJUQFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 661.81, ALogP 6.31, HBA 8, HBD 3, PSA 122.64, QED 0.16
Compound (SMILES): COC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: ZNGVEWWGDVLDRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.7, ALogP 7.47, HBA 7, HBD 3, PSA 119.4, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NS(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: OIUJKHYYCHMFEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 598.73, ALogP 6.62, HBA 7, HBD 3, PSA 127.24, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: VOIHJDKJPGOZPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 562.67, ALogP 7.21, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): CNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: ATSRNUWJDQUCNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 591.72, ALogP 7.04, HBA 6, HBD 4, PSA 122.2, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)c4ccccc4)c3)c3ccccc23)cc1
InChIKey: PUZWFWCIQOMSPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 13291 nM (pChEMBL 4.880000114440918)
Descriptors: MW 624.75, ALogP 8.5, HBA 6, HBD 3, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1
InChIKey: BDGXAHBOBRAVIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 638.77, ALogP 8.43, HBA 6, HBD 3, PSA 110.17, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN(C)C)c3)c3ccccc23)cc1
InChIKey: OBALKFHHXFROHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 605.74, ALogP 6.75, HBA 7, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN4CCOCC4)c3)c3ccccc23)cc1
InChIKey: UBWALTPIDHCQBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 647.78, ALogP 6.52, HBA 8, HBD 3, PSA 122.64, QED 0.17
Compound (SMILES): CSCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: IXWAAWQRRFJLQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.77, ALogP 7.55, HBA 7, HBD 3, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CS(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: ITENSOATZCMKDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 640.77, ALogP 6.23, HBA 8, HBD 3, PSA 144.31, QED 0.17
Compound (SMILES): COCC(=O)N(C)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: AHJFDPDQMITANM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 8673 nM (pChEMBL 5.059999942779541)
Descriptors: MW 606.73, ALogP 6.86, HBA 7, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): COCC(=O)Nc1cc(C(C)Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: IZVDYFCDVQANSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 606.73, ALogP 7.4, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COCC(=O)Nc1cc(C(C)(C)Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: YZAIOKABHNJXSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 8552 nM (pChEMBL 5.070000171661377)
Descriptors: MW 620.75, ALogP 7.57, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HBQMROYUNHRFSB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 740.21, ALogP 7.54, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): Cc1ccc(C)n1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: XFJCIWZRIDQETP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.44, ALogP 4.62, HBA 4, HBD 1, PSA 60.69, QED 0.68
Compound (SMILES): COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1.O=S(=O)(O)O
InChIKey: IFBYQAMJTBOBHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma receptor (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.55, ALogP 3.69, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12
InChIKey: DZACSLYTXLZAAF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human Menin expressed in Escherichia coli Rosetta2 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 484.55, ALogP 5.53, HBA 6, HBD 2, PSA 80.63, QED 0.39
Compound (SMILES): N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1
InChIKey: QXLJOBRSTCFLMC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human Menin expressed in Escherichia coli Rosetta2 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 566.61, ALogP 5.18, HBA 9, HBD 3, PSA 118.68, QED 0.25
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1
InChIKey: DETOMBLLEOZTMZ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 564.64, ALogP 5.78, HBA 8, HBD 2, PSA 98.45, QED 0.26
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccccc21
InChIKey: NDPSHCXYYXWNFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2 receptor expressed in CHO-K1 cells assessed as increase in NHK477-induced cAMP production by luminescence assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.54, ALogP 4.6, HBA 4, HBD 2, PSA 71.33, QED 0.69
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(C(C)C)ccc21
InChIKey: IFDYWIXRGSOWLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2 receptor expressed in CHO-K1 cells assessed as increase in NHK477-induced cAMP production by luminescence assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 450.62, ALogP 5.72, HBA 4, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccc(F)cc21
InChIKey: QHSJVMXTEFKMQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2 receptor expressed in CHO-K1 cells assessed as increase in NHK477-induced cAMP production by luminescence assay
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 426.53, ALogP 4.74, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): C[C@H]1CC[C@H](N)CC1
InChIKey: KSMVBYPXNKCPAJ-LJGSYFOKSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4CXJ6
Assay: Inhibition of Trypanosoma cruzi strain CL Brener N-terminal poly-His tagged spermidine synthase expressed in Escherichia coli BL21(DE3) using 0.5 mM putrescine as substrate in presence of 1 mM dcSAM by FA-real time NMR analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 113.2, ALogP 1.52, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Agonist activity to ETA receptor in Sprague-Dawley rat aorta assessed as induction of vessel ring contraction
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2491.95
Compound (SMILES): CN1CC[C@H](CCC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: XBCGCXGALIGPDD-PLHKZDMOSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 84918.05 nM (pChEMBL 4.070000171661377)
Descriptors: MW 377.53, ALogP 5.11, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-ITSHMZIZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 70469.31 nM (pChEMBL 4.150000095367432)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-GLKLCERHSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 32433.96 nM (pChEMBL 4.489999771118164)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-IYYRTMFSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 44463.13 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-DPZDJSCESA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 52239.62 nM (pChEMBL 4.28000020980835)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: RHIVSMCGABWAAF-UOYQURNBSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 33342.64 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.53, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1Cc1ccccc1
InChIKey: IUNMCWAQRZVEND-GGAORHGYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 37583.74 nM (pChEMBL 4.420000076293945)
Descriptors: MW 361.49, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1cccc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)c1O
InChIKey: CCUIQQQOTMTBBN-KEBDBYFISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 80950 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.38, ALogP 1.57, HBA 7, HBD 2, PSA 105.81, QED 0.53
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: KLHWNUDQAIIMBE-PKGMMYNESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 3840.5
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CCC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: SSPUJFNQTYPRJF-BWFHWBTCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3854.52
Compound (SMILES): CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: SPKMMKNDFAUNGC-XWEKVXJNSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 3868.55
Compound (SMILES): CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: URAOTUAUNTXFLY-KZWIZSPCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: Antagonist activity at CRF-R1 in mouse AtT-20 cells assessed as inhibition of human CRF induced cAMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 3882.58
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: HOVWNYNRESPXLT-CUSVNKBZSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3938.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: FPBVHNIZTJGADU-CJEDDQEXSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 3994.79
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-HUUCEWRRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)cs2)s1
InChIKey: VNXLMJGQXWEBFC-NWDGAFQWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.47, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)c(C)s2)s1
InChIKey: LTGSMINAMWCXSG-QWHCGFSZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.5, ALogP 3.32, HBA 6, HBD 2, PSA 66.91, QED 0.84
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CCOCC3)c(C)s2)s1
InChIKey: AIFVXIXIFFPIJT-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 392.55, ALogP 3.34, HBA 7, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)c(C)s2)s1
InChIKey: OLFKCXUDGUAIFH-QWHCGFSZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.5, ALogP 3.47, HBA 6, HBD 2, PSA 66.91, QED 0.87