lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: YGEGMWGMNMIZDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.87, ALogP 5, HBA 7, HBD 2, PSA 94.6, QED 0.56
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: XYZNPRRSDJXCBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.89, ALogP 5.39, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): CCOC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: VICRGMHHXOINSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.28, ALogP 5.27, HBA 7, HBD 2, PSA 94.6, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: SESGSQQDLZGSBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.3, ALogP 4.84, HBA 6, HBD 3, PSA 97.4, QED 0.51
Compound (SMILES): CCCCNC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: QVAYUKALNWYHRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.35, ALogP 5.62, HBA 6, HBD 3, PSA 97.4, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(C)=O)c(C)c3)c2cc1OC.Cl
InChIKey: WRLWZGXZCDUDFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.66, HBA 6, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: FWDUFEHJEOZVFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.05, HBA 6, HBD 2, PSA 85.37, QED 0.68
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: STRHLIHSIVLDEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.44, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: JPOVNOHWSGTMJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 4.83, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1C.Cl
InChIKey: BZIDOYRTKAPMGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.98, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OCCN(CC)CC)cc23)cc1C.Cl
InChIKey: OWPSKEHHBNUROM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.98, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCCCC4)c(OC)cc23)cc1C.Cl
InChIKey: CINTYJXSTIXXGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 5.12, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: OOLYGGOEVPIMQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 535.69, ALogP 5.82, HBA 5, HBD 4, PSA 95.15, QED 0.19
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: MBKDKHIIZHYJTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 549.72, ALogP 6.21, HBA 5, HBD 4, PSA 95.15, QED 0.17
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: VYWFOHVIUYHPNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 563.75, ALogP 6.6, HBA 5, HBD 4, PSA 95.15, QED 0.15
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: PKGYZDAFSIPMQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 591.8, ALogP 7.38, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: FHATWAGGQYRQPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 549.72, ALogP 6.21, HBA 5, HBD 4, PSA 95.15, QED 0.17
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: SCHQCMNAPKJPQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 563.75, ALogP 6.6, HBA 5, HBD 4, PSA 95.15, QED 0.15
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: LDXYGTJNLGRHJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 577.77, ALogP 6.99, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QTBDNYWBQSZWHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: AOVPNGCKZMQENI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 577.77, ALogP 6.99, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: VNQRCHATDCVDNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 591.8, ALogP 7.38, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: JDRMLVJCKYUDNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: GBZZPKKWNBBTAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 633.88, ALogP 8.55, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: UAYCTIQFWGSWCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.8, ALogP 7.38, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: FRQTXBXXLGDXFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: KIBXKBOGHTXWAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 619.85, ALogP 8.16, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QQVRUADRNZCKIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 647.91, ALogP 8.94, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QYMLZRHRRKIIJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 605.83, ALogP 7.77, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: SAXDXBYFFVMTOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 619.85, ALogP 8.16, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: PZQLXTFQBSNEQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 633.88, ALogP 8.55, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: LPEGXXJNGPFEMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 661.94, ALogP 9.33, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: SSZANHBKYVEXRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.14, ALogP 6.48, HBA 5, HBD 4, PSA 95.15, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: FYPLUYWNEWRQIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 584.16, ALogP 6.87, HBA 5, HBD 4, PSA 95.15, QED 0.14
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: UETLQHNKZGLVFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 598.19, ALogP 7.26, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BLQDWSJAPJPBQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 626.25, ALogP 8.04, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: NJXPEKXGZUMZGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 584.16, ALogP 6.87, HBA 5, HBD 4, PSA 95.15, QED 0.14
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: OWIKFVWDGAKKPX-DQRAZIAOSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 480.61, ALogP 4.76, HBA 5, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: JGEHKAUPHMVYIJ-DQRAZIAOSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 496.61, ALogP 4.46, HBA 6, HBD 1, PSA 87.15, QED 0.31
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)SC1=S
InChIKey: DBCQXMVNSPRODR-MRCUWXFGSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 511.58, ALogP 4.36, HBA 7, HBD 1, PSA 121.06, QED 0.17
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: BZORUWVCKNDZGZ-VHXPQNKSSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 508.67, ALogP 5.54, HBA 5, HBD 1, PSA 77.92, QED 0.26
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CC[C@H](C(=O)O)CC4)C3=O)c3ccccc32)cc1
InChIKey: NZYLITRIUPOWSY-DIJIUBQYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 506.65, ALogP 5, HBA 5, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: RNEIELQAKVEVTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.43, ALogP 5.94, HBA 5, HBD 1, PSA 64.72, QED 0.4
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c(OC)c1O
InChIKey: HLJNRECMYVCUOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 427.46, ALogP 5.95, HBA 6, HBD 1, PSA 73.95, QED 0.36
Compound (SMILES): CCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: CXJOQMWNIQGRAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 332.36, ALogP 4.1, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): CCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: WYMMXVHLOHGELE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 346.39, ALogP 4.49, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): NCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: SWNBYQVQSCLRML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.37, ALogP 3.04, HBA 5, HBD 3, PSA 101.38, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMZKMBXOMHJTIC-XQZSZKTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 651.89, ALogP 6.05, HBA 8, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NVYRKHLYYLNPAP-AXFZHNDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.84, ALogP 5.28, HBA 8, HBD 3, PSA 139.59, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYHRHGKEKZZMKD-WPPBNBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 629.88, ALogP 5.17, HBA 8, HBD 3, PSA 114.32, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CCAZGPVXKADYGB-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 615.85, ALogP 4.63, HBA 8, HBD 3, PSA 114.32, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ORVBXWZUDOONEJ-BFCOSGHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 618.86, ALogP 4.56, HBA 8, HBD 4, PSA 140.34, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VCTYKXJRDXGIRX-XZPQSECTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 630.87, ALogP 4.57, HBA 8, HBD 4, PSA 126.35, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN6CCC5CC6)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TXYQROXTVLAIGY-TYKLZKLISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 684.96, ALogP 5.69, HBA 8, HBD 3, PSA 117.56, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PGQWOJZFJDAXGO-GNBACNKGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.85, ALogP 5.71, HBA 7, HBD 2, PSA 105.53, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HSOMKJKXKZFPLT-JEFDELCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.88, ALogP 5.34, HBA 8, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: JDYZPAXARZYKOO-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.89, ALogP 2.99, HBA 9, HBD 1, PSA 116.94, QED 0.43
Compound (SMILES): COC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: JOUKVMFZBZNCCO-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.88, ALogP 3.2, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): COC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: DEGXQWCMHKXWLT-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.86, ALogP 2.6, HBA 9, HBD 1, PSA 116.94, QED 0.47
Compound (SMILES): COC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1cnc(C)cn1
InChIKey: WECXHJZMTNQKBK-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.85, ALogP 1.99, HBA 10, HBD 1, PSA 129.83, QED 0.46
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: WTGDOBVQFDJVDE-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.89, ALogP 2.99, HBA 9, HBD 1, PSA 116.94, QED 0.43
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1cnc(C)cn1
InChIKey: XQXCNHGZFDXEAL-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.89, ALogP 2.99, HBA 9, HBD 1, PSA 116.94, QED 0.43
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1cnc(C)cn1
InChIKey: LVFOPIOPFRVLSQ-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.88, ALogP 2.38, HBA 10, HBD 1, PSA 129.83, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)[C@H](COC(C)C)Oc2ncnc3c2cnn3-c2ccccc2Cl)nc1
InChIKey: CICZOZOHLKSIHE-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.93, ALogP 3.98, HBA 8, HBD 1, PSA 104.05, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)[C@H](COC(C)C)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1
InChIKey: AAGISEXHOPCAHZ-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.92, ALogP 3.38, HBA 9, HBD 1, PSA 116.94, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)[C@H](COC(C)C)Oc2ncnc3c2cnn3-c2ccccc2Cl)cn1
InChIKey: YJMNDMNADRUIMG-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.92, ALogP 3.38, HBA 9, HBD 1, PSA 116.94, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1
InChIKey: RSQOTBOFZKBONM-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.93, ALogP 3.52, HBA 9, HBD 1, PSA 116.94, QED 0.41
Compound (SMILES): Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ccccc2Cl)cn1
InChIKey: NFFMTZVQQOWXMC-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.93, ALogP 3.52, HBA 9, HBD 1, PSA 116.94, QED 0.41
Compound (SMILES): Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)cn1
InChIKey: RQXZZPXLCKFPCI-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.92, ALogP 2.92, HBA 10, HBD 1, PSA 129.83, QED 0.4
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1
InChIKey: IGMKPDHBVPGYNL-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 488.34, ALogP 3.72, HBA 9, HBD 1, PSA 116.94, QED 0.4
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(Cl)cn1
InChIKey: TULDQRGKIWKKNV-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.35, ALogP 4.33, HBA 8, HBD 1, PSA 104.05, QED 0.39
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1
InChIKey: GRHVGTKJYJHQLN-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 474.31, ALogP 3.33, HBA 9, HBD 1, PSA 116.94, QED 0.41
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1
InChIKey: IOQAVAVYSMVXIJ-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.88, ALogP 3.21, HBA 9, HBD 1, PSA 116.94, QED 0.42
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(F)cn1
InChIKey: MDOWVDCIVGXLBF-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.89, ALogP 3.81, HBA 8, HBD 1, PSA 104.05, QED 0.42
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1
InChIKey: XTOABDHZNVUVHW-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.85, ALogP 2.82, HBA 9, HBD 1, PSA 116.94, QED 0.43
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccccn1
InChIKey: WZBXEGOCOAPVFH-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.89, ALogP 3.07, HBA 9, HBD 1, PSA 116.94, QED 0.43
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccccn1
InChIKey: LIBZEAOXJBJGPH-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.9, ALogP 3.68, HBA 8, HBD 1, PSA 104.05, QED 0.43
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccccn1
InChIKey: PLXPDSFGIBWPIR-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.86, ALogP 2.68, HBA 9, HBD 1, PSA 116.94, QED 0.44
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1
InChIKey: LEDZWTIBSFACGV-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.9, ALogP 2.94, HBA 10, HBD 1, PSA 140.73, QED 0.4
Compound (SMILES): CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C#N)cn1
InChIKey: IHVCXYJVLKGINF-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 477.91, ALogP 3.55, HBA 9, HBD 1, PSA 127.84, QED 0.41
Compound (SMILES): CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1
InChIKey: WDALPHNIWVTHIG-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.87, ALogP 2.55, HBA 10, HBD 1, PSA 140.73, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ncccc1Cl
InChIKey: JGFLXCJCQKHWLZ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.31, ALogP 2.31, HBA 10, HBD 2, PSA 137.17, QED 0.34
Compound (SMILES): N#Cc1ccc(NC(=O)[C@H](COCCO)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1
InChIKey: LCRJVNQBJYIWTR-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.87, ALogP 1.53, HBA 11, HBD 2, PSA 160.96, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIKey: KTWRHJPPIZQGRW-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.32, ALogP 2.91, HBA 9, HBD 2, PSA 124.28, QED 0.34
Compound (SMILES): C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1
InChIKey: YIFBLFLYDFILGQ-LRDDRELGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.33, ALogP 2.7, HBA 10, HBD 2, PSA 137.17, QED 0.35
Compound (SMILES): C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1
InChIKey: UYUKOVWUXCJYGS-LRDDRELGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.88, ALogP 2.18, HBA 10, HBD 2, PSA 137.17, QED 0.36
Compound (SMILES): C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1
InChIKey: LGJVHBLAFORGRB-GUYCJALGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 494.9, ALogP 1.91, HBA 11, HBD 2, PSA 160.96, QED 0.35
Compound (SMILES): C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1
InChIKey: YIFBLFLYDFILGQ-WBMJQRKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.33, ALogP 2.7, HBA 10, HBD 2, PSA 137.17, QED 0.35
Compound (SMILES): C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1
InChIKey: UYUKOVWUXCJYGS-WBMJQRKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.88, ALogP 2.18, HBA 10, HBD 2, PSA 137.17, QED 0.36
Compound (SMILES): C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1
InChIKey: LGJVHBLAFORGRB-DYVFJYSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 494.9, ALogP 1.91, HBA 11, HBD 2, PSA 160.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ncccc1Cl
InChIKey: JQOAKFQCBDRCMF-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 501.33, ALogP 1.97, HBA 10, HBD 2, PSA 131.18, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ncccc1Cl
InChIKey: WMXLDHOWZJLXOB-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.88, ALogP 1.46, HBA 10, HBD 2, PSA 131.18, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIKey: BGHITEUBRBJBOP-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.35, ALogP 2.58, HBA 9, HBD 2, PSA 118.29, QED 0.4
Compound (SMILES): O=C(Nc1ccccn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIKey: QMEKMUKFQBLUHU-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.9, ALogP 1.93, HBA 9, HBD 2, PSA 118.29, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2ccccc2Cl)nc1
InChIKey: FASYULODQUSDTP-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.91, ALogP 1.8, HBA 10, HBD 2, PSA 142.08, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIKey: QAUDYLIIXRWNOA-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.89, ALogP 2.07, HBA 9, HBD 2, PSA 118.29, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIKey: VPDZTPHDUAHHPV-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.86, ALogP 2.4, HBA 9, HBD 2, PSA 124.28, QED 0.36
Compound (SMILES): N#Cc1ccc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)nc1
InChIKey: KWDNLKOOOJDQNA-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.36, ALogP 2.45, HBA 10, HBD 2, PSA 142.08, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(Cl)cccc1Cl
InChIKey: RWBHYJMVXPDSIT-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 518.34, ALogP 2.72, HBA 9, HBD 2, PSA 118.29, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(Cl)cccc1Cl
InChIKey: ZFRMTOKAIQWRKF-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.31, ALogP 3.05, HBA 9, HBD 2, PSA 124.28, QED 0.33
Compound (SMILES): N#Cc1ccc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2C#N)nc1
InChIKey: QNXBTJMKZJMAEU-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.92, ALogP 1.67, HBA 11, HBD 2, PSA 165.87, QED 0.37
Compound (SMILES): N#Cc1cccc(Cl)c1-n1ncc2c(O[C@@H](CN3CC(O)C3)C(=O)Nc3ccc(F)cn3)ncnc21
InChIKey: PUKKREPUSDNYNL-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.9, ALogP 1.94, HBA 10, HBD 2, PSA 142.08, QED 0.38
Compound (SMILES): N#Cc1cccc(Cl)c1-n1ncc2c(O[C@@H](COCCO)C(=O)Nc3ccc(F)cn3)ncnc21
InChIKey: BUIXNKGCYRBMEG-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497.87, ALogP 2.27, HBA 10, HBD 2, PSA 148.07, QED 0.33