lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: OXKYZMPZZYQADV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1ccc2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: PIWUWOLYFQAYGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.65, ALogP 4.72, HBA 7, HBD 1, PSA 70.84, QED 0.26
Compound (SMILES): O=c1ccc2ccc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: HZLYSFRTSCJXAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 58.62 nM (pChEMBL 7.230000019073486)
Descriptors: MW 554.74, ALogP 5.89, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1ccc2ccc(OCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: CDBHIFNESFKIAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 32.19 nM (pChEMBL 7.489999771118164)
Descriptors: MW 540.71, ALogP 5.5, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: CSMTZEMMWNIZNM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 20.93 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: RUDSZRKFTPRYSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 16.12 nM (pChEMBL 7.789999961853027)
Descriptors: MW 512.65, ALogP 4.72, HBA 7, HBD 1, PSA 70.84, QED 0.26
Compound (SMILES): O=c1ccc2ccc(OCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: UAPFPZISLYDWMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 43.37 nM (pChEMBL 7.360000133514404)
Descriptors: MW 498.63, ALogP 4.33, HBA 7, HBD 1, PSA 70.84, QED 0.36
Compound (SMILES): CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: KZCZQJNPWZPAEJ-ZRCCSVPJSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 478.67, ALogP 7.18, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: ZNFSSQAJGMMWBY-WXPPGMDDSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.66, ALogP 6.36, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N(C)C)CC[C@]3(C)CC[C@]12C
InChIKey: RRRZQVJZDVPAJN-ZRCCSVPJSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.69, ALogP 6.7, HBA 3, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCO)CC[C@]3(C)CC[C@]12C
InChIKey: BJYZENDLYHSAQT-ZRCCSVPJSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.69, ALogP 5.72, HBA 4, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): CCC(O)NC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: SMKSYSDKVWGHQH-XRFBZDAOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 507.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCOCC4)CC[C@]3(C)CC[C@]12C
InChIKey: UNYINVVAVHVCOL-CDKFMWKUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.73, ALogP 6.47, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCN5CCOCC5)CC4)CC[C@]3(C)CC[C@]12C
InChIKey: KRZPLLJDEMKYCK-MCLIRCHUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 631.9, ALogP 6.09, HBA 6, HBD 1, PSA 73.32, QED 0.41
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCO)CC4)CC[C@]3(C)CC[C@]12C
InChIKey: ZLYUXSCHNFVBQF-GTKRWHGSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 562.8, ALogP 5.75, HBA 5, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCN(C)C)CC4)CC[C@]3(C)CC[C@]12C
InChIKey: BAPGGAXXVLKZHB-SUNMMQDUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 589.87, ALogP 6.32, HBA 5, HBD 1, PSA 64.09, QED 0.42
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc(Br)c(NC4CCCC4)n3)cc2)CC1
InChIKey: CERFFPJDBQMQTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HeLa cells after 12 hrs by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.42, ALogP 4.16, HBA 6, HBD 3, PSA 82.18, QED 0.58
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1
InChIKey: FRAYTYRDTFKQRS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HeLa cells after 12 hrs by ELISA method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.54, ALogP 3.55, HBA 7, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NSGBTMHKEUUTQE-JTNSDRKUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1481.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DGOUJOXCMKHATK-PTCZXMLUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1467.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)O
InChIKey: ZUXAJWYLHXMZDG-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1545.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIKey: VYBQGBGWZPGCGF-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1529.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(=O)O
InChIKey: DNZOZSFYEXPSTN-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1516.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIKey: QFPRNTAIYSROAR-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1516.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccn1)C(=O)O
InChIKey: RGUZZFBYWVCAKS-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1516.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: XNNPZUMSOVYESN-RHBFSANCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1501.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: QFEGHWQFCRDQES-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1529.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-CFQBONLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1621.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: YIASTNCJNBIHGL-DUUIKECUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1619.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)O
InChIKey: BTJKTFFTDMMWKG-WBKVLSSRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1541.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1c2ccccc2Cc2ccccc21)C(=O)O
InChIKey: HOEQKYCQDHTJOB-GWKLMXKGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1617.92
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O
InChIKey: LLNWPIRBYFINCK-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1571.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
InChIKey: KQAXOWLELWLFHX-SVYNBKJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1529.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(Cc1ccccc1)C(=O)O
InChIKey: KQAXOWLELWLFHX-HMTJLVBZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1529.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CCc2ccccc21
InChIKey: URVYWLHJWRGZDE-JCSUVONJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1527.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LZLUPDJWEUDTOU-YKPIBRNVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1257.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: HRBZSXSITUZGIG-IFLLZMBLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 988.16, ALogP -0.47, HBA 13, HBD 10, PSA 333.6, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: UQWFKBAOMZECOP-LJADHVKFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 763.94, ALogP 1.61, HBA 9, HBD 6, PSA 226.49, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ZNBXYCDBDQNLPY-LJWNLINESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.71, ALogP 2.8, HBA 6, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: KOCVKGYKBLJEPK-LYBHJNIJSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.48, ALogP 4.4, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/C(c1ccccc1)c1ccccc1
InChIKey: YNCKUVWUXFTUOR-HAVVHWLPSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 435.55, ALogP 6.29, HBA 4, HBD 0, PSA 45.56, QED 0.35
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: YPLBYQXNSWCZEB-XQNSMLJCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.53, ALogP 6.28, HBA 4, HBD 0, PSA 45.56, QED 0.36
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccc2ccccc2c1
InChIKey: YIFNDDDVTPQXMK-KGENOOAVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.49, ALogP 5.77, HBA 4, HBD 0, PSA 45.56, QED 0.41
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ncc[nH]1
InChIKey: REIKSWQMCGHUHP-UKTHLTGXSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.39, ALogP 3.34, HBA 5, HBD 1, PSA 74.24, QED 0.75
Compound (SMILES): CCOc1ccccc1CC(=O)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: WAZBEPBLIOTKPH-UHFFFAOYSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.51, ALogP 4.36, HBA 6, HBD 0, PSA 71.86, QED 0.53
Compound (SMILES): CCOc1ccccc1C(=O)C(=O)C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
InChIKey: UMGNFVLTIYHFNC-UHFFFAOYSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 433.49, ALogP 4, HBA 7, HBD 0, PSA 88.93, QED 0.32
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)N=C1C
InChIKey: BPJKUWXILSKTLE-FVDSYPCUSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.53, ALogP 4.71, HBA 7, HBD 2, PSA 89.76, QED 0.5
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccccc3)c2)N=C1C
InChIKey: BWWTWUUFQHIECR-RWEWTDSWSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 414.47, ALogP 4.65, HBA 6, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccncc3)c2)N=C1C
InChIKey: PJMFOTLTKCTRII-ROMGYVFFSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.45, ALogP 4.04, HBA 7, HBD 2, PSA 99.41, QED 0.59
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccs3)c2)N=C1C
InChIKey: YUPUDWSGAPMILZ-FLFQWRMESA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 420.49, ALogP 4.71, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccc(N)c3)c2)N=C1C
InChIKey: VGCJXEMHMLQARF-VYIQYICTSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.48, ALogP 4.23, HBA 7, HBD 3, PSA 112.54, QED 0.4
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)N=C1C
InChIKey: VRGYOEOYOIJVFX-WCTVFOPTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-BIM from recombinant human Bcl-XL expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 456.55, ALogP 5.77, HBA 6, HBD 2, PSA 86.52, QED 0.44
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cccc(-c3ccc(N(C)C)cc3)c2)N=C1C
InChIKey: IFFIOZVIEUYJHY-FVDSYPCUSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.54, ALogP 5.01, HBA 6, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): CC1=NN(c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)C(=O)/C1=N\Nc1ccc2ccccc2c1
InChIKey: YFCNCOHMVWGODQ-IKPAITLHSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 5.47, HBA 6, HBD 2, PSA 80.53, QED 0.38
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccccc1
InChIKey: HIIYEICTFMETLT-SFQUDFHCSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.43, ALogP 4.62, HBA 4, HBD 0, PSA 45.56, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N)n4)CCC3)cc2)cn1
InChIKey: SJFRRMIBCZQSMO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.35, ALogP 2.16, HBA 7, HBD 2, PSA 116.74, QED 0.76
Compound (SMILES): CCNc1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1
InChIKey: MQLQQLIKTRETRP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.4, ALogP 3.01, HBA 7, HBD 2, PSA 102.75, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1
InChIKey: ZZZYUEUIXFBSTB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.44, ALogP 1.95, HBA 8, HBD 2, PSA 136.89, QED 0.68
Compound (SMILES): CCN[C@H]1CN(CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: JUPWVANFVGSJNG-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization tight binding assay
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 414.49, ALogP -0.35, HBA 9, HBD 2, PSA 161.94, QED 0.33
Compound (SMILES): CCN[C@H]1CN(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WQSYAXSFXFVBTJ-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization tight binding assay
Measurement: Kd = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 369.49, ALogP -0.57, HBA 7, HBD 3, PSA 129.8, QED 0.62
Compound (SMILES): CCOC(=O)C(C(=O)NCCc1ccccc1)[n+]1ccc2ccccc2c1
InChIKey: CVWDHYDHJXQDIZ-UHFFFAOYSA-O
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 363.44, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.4
Compound (SMILES): N/N=C/c1ccc(Cl)cc1
InChIKey: YURDSJGWWXAEBA-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 154.6, ALogP 1.63, HBA 2, HBD 1, PSA 38.38, QED 0.37
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CN2
InChIKey: YWYZSTJJOZEEKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 362.39, ALogP 2.11, HBA 7, HBD 4, PSA 112.06, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1
InChIKey: YBSJBWDJGNDIOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 311.34, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CN(c1ccc(C(=O)NO)cc1)C1CCN(c2ccccc2)C1=O
InChIKey: JKSCFHKEBJNQOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.05, HBA 4, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(OC2CCN(c3ccccc3)C2=O)cc1
InChIKey: WDZIUWZSKDWKAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.32, ALogP 1.99, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CNc1ccc(C(=O)NO)cc1
InChIKey: AJLGDOFQCAKQQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 166.18, ALogP 0.85, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(NC2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: OOLHXGYPFJFYFT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: ALXBWSHZBQTFJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 325.37, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: OEOIWMTTYKVUJA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.4, ALogP 2.06, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: XDWWBVCLAOAADA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3cccc(Cl)c3)C2=O)cc1
InChIKey: TZTDSVDQFPJDKR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccccc3Cl)C2=O)cc1
InChIKey: UFWROTGTGBWIJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VJMSQOCYJYOTAT-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 4.52, HBA 9, HBD 1, PSA 98.52, QED 0.28
Compound (SMILES): C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: NBIWBABYQYODCS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 5.53, HBA 8, HBD 1, PSA 89.29, QED 0.25
Compound (SMILES): N#Cc1c(Cl)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
InChIKey: HVLBFKQVFBYTIK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 97274.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 453.36, ALogP 5.25, HBA 7, HBD 0, PSA 80.28, QED 0.23
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIKey: WCJKXQIGIZQRIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) assessed as inhibition of phosphorylation of peptide substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: IIDTUADQWHMXCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) assessed as inhibition of phosphorylation of peptide substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: JLIADOPNPNQIHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf V600E mutant (unknown origin)
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 428.85, ALogP 3.33, HBA 4, HBD 2, PSA 95.16, QED 0.59
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIKey: LLAFAUCUKNMECC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf V600E mutant (unknown origin)
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccccc1
InChIKey: ZIWHGGCFHGETOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.41, ALogP 3.24, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccccc1
InChIKey: OVSULVUWCMANAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.44, ALogP 3.63, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccccc1
InChIKey: AFZKLKOFXUIXAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.46, ALogP 4.02, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1
InChIKey: CBPLVCKGKVDMPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.49, ALogP 4.41, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccccc1F
InChIKey: VUMWKZRTOJCTDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 340.4, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccccc1F
InChIKey: LQWYGHACJQGBFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccccc1F
InChIKey: ABMUIKNLWXQBLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.45, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1F
InChIKey: XKDPNCLQBQTTEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.48, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccc(F)cc1
InChIKey: HXEPFYKTZGQERY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 340.4, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccc(F)cc1
InChIKey: KSCFZHJXBZDDOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccc(F)cc1
InChIKey: UCDNIEFZLVXXCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.45, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccc(F)cc1
InChIKey: ZXFDHNOVGDGIGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.48, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1ccc(F)cc1F
InChIKey: LMFZZLKPWAMHLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 358.39, ALogP 3.52, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccc(F)cc1F
InChIKey: RAMACCWHONZEEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.42, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccc(F)cc1F
InChIKey: VCMCOZQOXDBOJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.44, ALogP 4.3, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccc(F)cc1F
InChIKey: ZCXKNMJBIIVQIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.47, ALogP 4.69, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNCc1cccc(Cl)c1
InChIKey: KTSMPOOZTUCYQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.85, ALogP 3.9, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1cccc(Cl)c1
InChIKey: JZLIAEXQDTVQDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.88, ALogP 4.29, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1
InChIKey: FGKIQUDSHAMYKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.91, ALogP 4.68, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1cccc(Cl)c1
InChIKey: XMMRXYIBDPVENS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.93, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: GZXRFDYECYFNCR-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CC(F)F)cnc2C(N)=O)c1
InChIKey: LLZHRSCYVOYAIL-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.4, ALogP 2.33, HBA 6, HBD 4, PSA 118.95, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1
InChIKey: FDIMKCQGUSVISE-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radio-labeled MK-499 from ERG channel in human embryonic kidney cells
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.36, ALogP 2.24, HBA 6, HBD 4, PSA 118.95, QED 0.62