lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: UBELCIYBIARHIU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.03, ALogP 2.84, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: ZBDDMFBNDOEVJT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)o1
InChIKey: PTKWEPZZDJSNBS-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 549.72, ALogP 5.45, HBA 8, HBD 1, PSA 102.49, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3ncccc3c2)[nH]1
InChIKey: NYBMEUCDJUHMPJ-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1
InChIKey: XRDOFKVGBAKJRK-IAPPQJPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 571.77, ALogP 6.33, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3cnccc3c2)[nH]1
InChIKey: YWYLSUJIODQWTL-SXOMAYOGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIKey: KQVHRQCACSBEJB-VPUSJEBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 515.7, ALogP 5.75, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: RCHCXFHRGGHVRF-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(c3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIKey: SHUVVOQGUDSTTM-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.51, ALogP 3.45, HBA 7, HBD 2, PSA 83.2, QED 0.71
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: VCHFZCHUEHQXSZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
InChIKey: CQPTZSBTFPQERZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 15 mins followed by substrate addition and measured after 15 mins using H3(1-21)K9Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2Cl)[nH]1
InChIKey: KBVMOQFPXPZERR-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 550.15, ALogP 6.41, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): CN1c2ccccc2C(=O)N2[C@H](C(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)Cc3c([nH]c4ccccc34)[C@@H]12
InChIKey: RXMOHINJKGQKDQ-IUDBTDONSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.63, ALogP 5.16, HBA 5, HBD 4, PSA 123.56, QED 0.23
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIKey: HEXYKZQZIBBLLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: FXPADAPJDQKKIW-SXOMAYOGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 560.74, ALogP 6.42, HBA 7, HBD 1, PSA 97.56, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc3c2=O)[nH]1
InChIKey: INNDKWJOTJXKOA-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccn(CC)c(=O)c3cc2OC)o1
InChIKey: AQPHGJHVSVYQGD-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 590.77, ALogP 5.89, HBA 8, HBD 1, PSA 106.67, QED 0.23
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3cccnc3)c2)c1
InChIKey: AOCZEQQKIIWUBU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: CPKLUQZOENPOAC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 3, HBA 9, HBD 1, PSA 96.25, QED 0.6
Compound (SMILES): Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChIKey: XBWKZLBEUSPLFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.04, ALogP 2.44, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: RUBVTFQFJUWMIM-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 573.78, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIKey: MGZXYPCLDJVRER-UHSQPCAPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 541.74, ALogP 6.32, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1
InChIKey: UTPAUKFZOVQYCD-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
InChIKey: ZQEMGSHFLAOJBZ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 384.83, ALogP 3.27, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(ccc(=O)n3C)c2)[nH]1
InChIKey: LACAGKCCSRQIKI-RPBOFIJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: QXMQDWOYOXVOQZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.58, ALogP 5.53, HBA 6, HBD 3, PSA 111.85, QED 0.24
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: NIWMWYNGSALJGG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 552.57, ALogP 6.17, HBA 5, HBD 3, PSA 93.17, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(CC)ccc3c2)[nH]1
InChIKey: YMGFKZMMMPLPMK-IAPPQJPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.73, ALogP 6.01, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1
InChIKey: MQRZDKMXNGUVAV-RPWUZVMVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nnccc3c2)[nH]1
InChIKey: UUFQKZKLIQHUQX-NOZRDPDXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O
InChIKey: FIYSGGPIPRQSEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human KDM3A preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(1-21)K9Me2-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 1.27, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YUZYOYPFOLXCFW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.31, ALogP 1.13, HBA 7, HBD 4, PSA 137.85, QED 0.57
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: ATJKHELAJSCQES-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2C)[nH]1
InChIKey: CBSKBXWGBOXKGI-SXOMAYOGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 529.73, ALogP 6.06, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)o1
InChIKey: FCWOOKFVJLJSCB-IZLXSDGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 528.7, ALogP 6.22, HBA 6, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VARVHYOTVXHELT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1093.29
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1
InChIKey: DCGYPXFSNPCKGX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.58, ALogP 6.03, HBA 5, HBD 3, PSA 93.17, QED 0.24
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccc4ccccc4c3)n2)CC1
InChIKey: AFNNYMZEMGROFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2 receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.55, ALogP 3.39, HBA 7, HBD 1, PSA 71.17, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ncccc3c2)[nH]1
InChIKey: YOHLCDCODSEIAJ-RPWUZVMVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: CBDQDYXZWIQXDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 < 0.495 nM (pChEMBL 9.305000305175781)
Descriptors: MW 718.21, ALogP 3.26, HBA 12, HBD 2, PSA 171.33, QED 0.09
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: UHMDEXRAFGLXEO-WDYNHAJCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 585.79, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YHYRUQPHDXKLHX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 344.33, ALogP 0.7, HBA 6, HBD 5, PSA 140.65, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1
InChIKey: SOGLRFYVWLNDOX-IAPPQJPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 557.74, ALogP 5.64, HBA 5, HBD 3, PSA 110.95, QED 0.24
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
InChIKey: JBKRLZPXWNTYBD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.38, ALogP 4.67, HBA 5, HBD 1, PSA 87.88, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1
InChIKey: DEPGTCNZKXMKRK-VPUSJEBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 568.72, ALogP 6.1, HBA 7, HBD 2, PSA 117.01, QED 0.2
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1CCC2(CC1)C[C@H]2CNc1ccc(-c2cc(F)cc(F)c2F)nn1
InChIKey: KRMYNVCNISSHTN-AZIOYXGJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.52, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PKYYZQOBCGJFPK-CURYUGHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.39, ALogP 1.72, HBA 2, HBD 4, PSA 108.19, QED 0.37
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: KIGMIIUUZOKFLS-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 315.42, ALogP 2.68, HBA 3, HBD 2, PSA 77.12, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccccc2CSC[C@@H](C(N)=O)NC1=O
InChIKey: CVFOOTMEXJIPIT-ZQZJLAJUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1319.63
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1ccccc1.Cl.Cl
InChIKey: YQZTUEBEBYMUAM-YQFADDPSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.45, ALogP 1.43, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FMURDBFJORVTBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): Fc1cc(Cl)ccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: KONITDZDOWUETL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at mGlu5 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: RGKOSKZCLZXDJI-PTNGSMBKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 305.34, ALogP 2.56, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBGDRNYNMOZZEL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]cnc12
InChIKey: VAZGOYCOZCCRPI-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human 786-0 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 30 mins
Measurement: IC50 = 943.15 nM (pChEMBL 6.03000020980835)
Descriptors: MW 475.92, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.41
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: MOZNMVWRFLDSIK-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): Cc1nc2c(n1[C@@H]1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIKey: XADGEXPZZCPUIH-XUJYPJAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.81, ALogP 6.03, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1ccc(-c2sc(N)nc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QRFCQISFQDFZNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: UVNQICXVXBBWBT-AEFFLSMTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 10 uM using diclofenac as substrate preincubated for 10 mins followed by NADPH addition by LC/MS analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 550.59, ALogP 5.29, HBA 7, HBD 1, PSA 94.38, QED 0.46
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(F)cc5)no4)cn3)cc21
InChIKey: CZLNHGRDBJUZFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 687.65, ALogP 6.52, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccncc21
InChIKey: MBEHMHLXXRGWSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by patch-clamp method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 465.96, ALogP 5.11, HBA 6, HBD 0, PSA 56.07, QED 0.4
Compound (SMILES): Fc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: IVYOKPXOCBBJJW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 4.63, HBA 4, HBD 2, PSA 75.18, QED 0.36
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: OUMVIVLVCKGULO-JWPZTYLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 554.6, ALogP 3.76, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CC3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)CC2)c1
InChIKey: KFFGUGWWBZZWNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT-2A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.3, HBA 8, HBD 0, PSA 63.19, QED 0.53
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
InChIKey: RTCBVXFDQGRSDA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.43, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc43)cc(=O)oc2c1
InChIKey: VVBRRWCZJGFFJC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin MT1 receptor stably expressing in human HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins in presence of light-activated compounds by cAMP assay
Measurement: EC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 505.57, ALogP 4.47, HBA 8, HBD 1, PSA 103.01, QED 0.33
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ccccc2)cc1
InChIKey: PCVNESMTNLXHLQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorescent as substrate measured for 30 mins by fluorescence based microtiter plate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.35, ALogP 3.07, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): CCCCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: BNEMOONNXBNRSX-PDGQHHTCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.44, ALogP 3.92, HBA 6, HBD 2, PSA 81.18, QED 0.55
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCC(C)C2CCCCC2)s1.O=C(O)C(F)(F)F
InChIKey: YGZFQTUDVGZKGM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.54, ALogP 2.61, HBA 4, HBD 3, PSA 105.29, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: IURIAIPVEFNTNH-NSOVKSMOSA-N
Target: Proteasome subunit beta type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P28070
Assay: Inhibition of 20S proteasome subunit beta-2c (unknown origin) using Ac-KQL-AMC as substrate and measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 636.19, ALogP 3.11, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: UBELCIYBIARHIU-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) measured by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.03, ALogP 2.84, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: ZBDDMFBNDOEVJT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)o1
InChIKey: PTKWEPZZDJSNBS-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 549.72, ALogP 5.45, HBA 8, HBD 1, PSA 102.49, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3ncccc3c2)[nH]1
InChIKey: NYBMEUCDJUHMPJ-RSXGOPAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1
InChIKey: XRDOFKVGBAKJRK-IAPPQJPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 571.77, ALogP 6.33, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3cnccc3c2)[nH]1
InChIKey: YWYLSUJIODQWTL-SXOMAYOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIKey: KQVHRQCACSBEJB-VPUSJEBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 515.7, ALogP 5.75, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: RCHCXFHRGGHVRF-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: VCHFZCHUEHQXSZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
InChIKey: CQPTZSBTFPQERZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human KDM5B preincubated for 15 mins followed by substrate addition and measured after 20 mins using H3(1-21)K4Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2Cl)[nH]1
InChIKey: KBVMOQFPXPZERR-RSXGOPAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.15, ALogP 6.41, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): CN1c2ccccc2C(=O)N2[C@H](C(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)Cc3c([nH]c4ccccc34)[C@@H]12
InChIKey: RXMOHINJKGQKDQ-IUDBTDONSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 556.63, ALogP 5.16, HBA 5, HBD 4, PSA 123.56, QED 0.23
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIKey: HEXYKZQZIBBLLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: FXPADAPJDQKKIW-SXOMAYOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 560.74, ALogP 6.42, HBA 7, HBD 1, PSA 97.56, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc3c2=O)[nH]1
InChIKey: INNDKWJOTJXKOA-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccn(CC)c(=O)c3cc2OC)o1
InChIKey: AQPHGJHVSVYQGD-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 590.77, ALogP 5.89, HBA 8, HBD 1, PSA 106.67, QED 0.23
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3cccnc3)c2)c1
InChIKey: AOCZEQQKIIWUBU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChIKey: XBWKZLBEUSPLFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.04, ALogP 2.44, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: RUBVTFQFJUWMIM-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 573.78, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIKey: MGZXYPCLDJVRER-UHSQPCAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 541.74, ALogP 6.32, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1
InChIKey: UTPAUKFZOVQYCD-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
InChIKey: ZQEMGSHFLAOJBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.83, ALogP 3.27, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(ccc(=O)n3C)c2)[nH]1
InChIKey: LACAGKCCSRQIKI-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: QXMQDWOYOXVOQZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 552.58, ALogP 5.53, HBA 6, HBD 3, PSA 111.85, QED 0.24
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: NIWMWYNGSALJGG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 552.57, ALogP 6.17, HBA 5, HBD 3, PSA 93.17, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(CC)ccc3c2)[nH]1
InChIKey: YMGFKZMMMPLPMK-IAPPQJPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 529.73, ALogP 6.01, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1
InChIKey: MQRZDKMXNGUVAV-RPWUZVMVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O
InChIKey: FIYSGGPIPRQSEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 15 mins followed by substrate addition and measured after 15 mins using H3(1-21)K9Me3-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 1.27, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YUZYOYPFOLXCFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human KDM3A preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(1-21)K9Me2-GGK-Biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.31, ALogP 1.13, HBA 7, HBD 4, PSA 137.85, QED 0.57
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: ATJKHELAJSCQES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)o1
InChIKey: FCWOOKFVJLJSCB-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 528.7, ALogP 6.22, HBA 6, HBD 1, PSA 88.33, QED 0.28