lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 3.1 nM (pChEMBL 8.510000228881836)
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 preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
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 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 = 1.03 nM (pChEMBL 8.989999771118164)
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 preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
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 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 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 584.16, ALogP 6.87, HBA 5, HBD 4, PSA 95.15, QED 0.14
Compound (SMILES): CCN1CCCC1CNc1nncc2ccc(OC)c(OC)c12
InChIKey: HSRIVLACNJBPQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 316.41, ALogP 2.54, HBA 6, HBD 1, PSA 59.51, QED 0.88
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: YZTNORYHMSVYPY-TVMHKENRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 704.71, ALogP 4.08, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: YZTNORYHMSVYPY-NCXXJVAISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 704.71, ALogP 4.08, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1
InChIKey: RNMTXAXENPTNFK-HBVNVMGMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 704.71, ALogP 4.08, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1
InChIKey: BXKOTINBJJKZJA-MCCKRTAFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 662.63, ALogP 3.06, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1
InChIKey: IJBTVIDAHPWOIZ-VJZHPIFNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 738.72, ALogP 4.28, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](CO)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: SMXDBBUYEPLNIZ-RNOPWOAKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 677.68, ALogP 4.33, HBA 7, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)(Cc1ccccc1)[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIKey: AJJDNRDGKUPOJS-VNHOSUGBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 802.97
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: TXYBNSUGKNIMSP-UBNGCCFSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 701.91, ALogP 4.99, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2cccnc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: CLWWQJDXKMLVAQ-QWZYCTBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-gamma-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate after 20 mins by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 702.9, ALogP 4.38, HBA 8, HBD 5, PSA 161.99, QED 0.15
Compound (SMILES): O=C(NO)c1ccccc1OCC(O)Cn1cc(-c2ccccc2)nn1
InChIKey: SLNDSPVJZANGSX-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) using 22-mer and 18-mer DNA complementary strand as substrate after 1 hr by 15% polyacrylamide gel electrophoresis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.37, ALogP 1.5, HBA 7, HBD 3, PSA 109.5, QED 0.44
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIKey: OMAHMNKEVZUXAY-MRCUWXFGSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 484.57, ALogP 4.59, HBA 5, HBD 1, PSA 77.92, QED 0.34
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1
InChIKey: OWIKFVWDGAKKPX-DQRAZIAOSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
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 KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
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 KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
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 KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 63700 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 KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 506.65, ALogP 5, HBA 5, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCOCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PXTLMJCAARZODV-JUCGOZIASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gi-mediated inhibition of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 915.79
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: RNEIELQAKVEVTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B 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 = 1900 nM (pChEMBL 5.71999979019165)
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 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.46, ALogP 5.95, HBA 6, HBD 1, PSA 73.95, QED 0.36
Compound (SMILES): CNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: AALNXJDNLOYCSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta 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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.33, ALogP 3.71, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): CCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: CXJOQMWNIQGRAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B 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 = 2100 nM (pChEMBL 5.679999828338623)
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 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B 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 = 1600 nM (pChEMBL 5.800000190734863)
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 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B 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 = 2000 nM (pChEMBL 5.699999809265137)
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 40 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)C2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
InChIKey: NNFJPOSVDKIWPO-YCVRLFFASA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.86, ALogP 3.69, HBA 10, HBD 4, PSA 144.14, QED 0.26
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 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIKey: OUPXWURRUWNHAI-VOHAQJJLSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 622.84, ALogP 2.76, HBA 9, HBD 6, PSA 149.07, QED 0.26
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 40 production
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 40 production
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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)CN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: GPCUPPYXWHZAEB-IAQAIFAUSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.81, ALogP 4.37, HBA 8, HBD 3, PSA 128.31, 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 40 production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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)c5ccncc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: BAUZJPNZCDKMMK-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 = 1000 nM (pChEMBL 6)
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 40 production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 40 production
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 40 production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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)C5CCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WQHRAVBJPWIOHD-HXTPHCHUSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 630.86, ALogP 5.59, HBA 8, HBD 2, PSA 111.52, 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)C5(C)COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZRNQAPJEMYAJAU-WNDZHEIDSA-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 630.86, ALogP 5.45, HBA 8, HBD 2, PSA 111.52, 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)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 40 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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)C5CCN5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ADEXAGRPHPXQOA-CRQKGUJKSA-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 615.85, ALogP 4.78, 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(N)=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VOEVNFYRRKUCQW-CMGAIDLISA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.79, ALogP 4.97, HBA 7, HBD 3, PSA 128.31, 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)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 40 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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)NCCN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: IYEWIEAKRHUTAE-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 646.91, ALogP 5.16, HBA 8, HBD 3, PSA 117.56, 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)NCCN5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: CLQTYKXWJKUYKB-SRGPBANPSA-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 688.95, ALogP 4.93, HBA 9, HBD 3, PSA 126.79, 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)NC5CCC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XABTYBSTLOKOCD-VSCFOBSVSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 629.88, ALogP 6.15, HBA 7, HBD 3, PSA 114.32, QED 0.31
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 40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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)NC5COC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HDJKSUNOHCJNFE-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 631.85, ALogP 5, HBA 8, HBD 3, PSA 123.55, 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)NCc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WJDXJOKVLJQAJJ-RMPZTWHBSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 666.9, ALogP 6.19, HBA 8, HBD 3, PSA 127.21, QED 0.31
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 40 production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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)NCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LGFALOFZNXWHOT-HKDSXSIVSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.82, ALogP 4.68, HBA 8, HBD 4, PSA 151.62, QED 0.31
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 40 production
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
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 40 production
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
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: 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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: 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 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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activity at glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
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: 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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
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: 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 2.68, 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.87, ALogP 2.55, HBA 10, HBD 1, PSA 140.73, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCO)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1
InChIKey: XCIJOAQPQWKKLY-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.86, ALogP 2.34, HBA 9, HBD 2, PSA 127.94, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ncccc1Cl
InChIKey: JGFLXCJCQKHWLZ-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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 = 79.43 nM (pChEMBL 7.099999904632568)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 = 50.12 nM (pChEMBL 7.300000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.87, ALogP 2.27, HBA 10, HBD 2, PSA 148.07, QED 0.33
Compound (SMILES): O=C(Nc1ccccn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
InChIKey: RAHYDCLHDREWBV-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
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](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
InChIKey: BMGADORKBYLQMZ-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.88, ALogP 2.2, HBA 9, HBD 2, PSA 118.29, QED 0.4