lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(=O)n(C)c3)c12
InChIKey: VFTFTXKIPLEFNR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 316.34, ALogP 2.14, HBA 7, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(=O)n(C)c3)c12
InChIKey: CINRTWVKWZXYPY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.36, ALogP 1.54, HBA 7, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIKey: HWTSSMIDLURKPL-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 595.65, ALogP 5, HBA 8, HBD 3, PSA 138.21, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)CC2
InChIKey: ZJQWHJDXKHHLEP-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 677.78, ALogP 6.73, HBA 9, HBD 3, PSA 138.21, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C(=O)Nc3ccccc3N)c1)CC2
InChIKey: SBVUMVNNMLZQMY-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 595.65, ALogP 5, HBA 8, HBD 3, PSA 138.21, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c1)CC2
InChIKey: ALOLAACYCYRUIP-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 677.78, ALogP 6.73, HBA 9, HBD 3, PSA 138.21, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(C(=O)Nc3ccccc3N)cc1)CC2
InChIKey: HOJQCQBLATVWAW-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 581.67, ALogP 5.36, HBA 8, HBD 3, PSA 121.14, QED 0.23
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)CC2
InChIKey: OHIVLDZJOUAGMQ-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 663.8, ALogP 7.09, HBA 9, HBD 3, PSA 121.14, QED 0.14
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](Cc1ccccc1)C(=O)O
InChIKey: SZPHIGTVCQCUOM-NZPOSQPQSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1515.79
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@@H](C)CC
InChIKey: JBNSHIKLHTWOLJ-BJXAQNDDSA-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1481.77
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c1)CC2
InChIKey: SEHZWARTKKUTQR-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 663.8, ALogP 7.09, HBA 9, HBD 3, PSA 121.14, QED 0.14
Compound (SMILES): O=c1oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc2c2c1CCCC2
InChIKey: OSIQHLHPEJAMTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 143.94 nM (pChEMBL 6.840000152587891)
Descriptors: MW 566.75, ALogP 5.6, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Nc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: SDXXOBJFUGAGFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 38.66 nM (pChEMBL 7.409999847412109)
Descriptors: MW 527.67, ALogP 4.3, HBA 8, HBD 2, PSA 96.86, QED 0.25
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: JEVDJCMWVBWXEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 195.44 nM (pChEMBL 6.710000038146973)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: KSBYNLFEJIVFPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 67.02 nM (pChEMBL 7.170000076293945)
Descriptors: MW 580.65, ALogP 5.74, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): CCOc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: FZVNQFHQTVISSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 51.08 nM (pChEMBL 7.289999961853027)
Descriptors: MW 556.71, ALogP 5.12, HBA 8, HBD 1, PSA 80.07, QED 0.2
Compound (SMILES): COc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: BCVGDFVUHQSRKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 44.71 nM (pChEMBL 7.349999904632568)
Descriptors: MW 542.68, ALogP 4.73, HBA 8, HBD 1, PSA 80.07, QED 0.23
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: GDFJHAWHVPWSSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 31.88 nM (pChEMBL 7.5)
Descriptors: MW 561.13, ALogP 5.68, HBA 7, HBD 1, PSA 70.84, QED 0.21
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: QXXGDBDNPIPTRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 33.63 nM (pChEMBL 7.46999979019165)
Descriptors: MW 540.71, ALogP 5.34, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): Cc1cc2ccc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2oc1=O
InChIKey: LSWKLICEAUQVMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 56.59 nM (pChEMBL 7.25)
Descriptors: MW 526.68, ALogP 5.03, HBA 7, HBD 1, PSA 70.84, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: SMGUTCNZXGIUCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 39.07 nM (pChEMBL 7.409999847412109)
Descriptors: MW 526.68, ALogP 5.03, HBA 7, HBD 1, PSA 70.84, QED 0.24
Compound (SMILES): O=c1ccc2ccc(OCCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: ORSILIXUUUCZAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 66.19 nM (pChEMBL 7.179999828338623)
Descriptors: MW 568.76, ALogP 6.28, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1ccc2ccc(OCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: TWJIVHLWRFWASS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 48.37 nM (pChEMBL 7.320000171661377)
Descriptors: MW 554.74, ALogP 5.89, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: IWYTZZGVDJBXMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 36.04 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.71, ALogP 5.5, HBA 7, HBD 1, PSA 70.84, QED 0.2
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
InChIKey: OXKYZMPZZYQADV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 330.05 nM (pChEMBL 6.480000019073486)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 138.7 nM (pChEMBL 6.860000133514404)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 92.09 nM (pChEMBL 7.039999961853027)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 48.39 nM (pChEMBL 7.320000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
Measurement: IC50 = 69.42 nM (pChEMBL 7.159999847412109)
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: 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 = 220 nM (pChEMBL 6.659999847412109)
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: 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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 463.66, ALogP 6.36, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc(Br)c(NC4CCCC4)n3)cc2)CC1
InChIKey: CERFFPJDBQMQTN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HeLa cells after 12 hrs by ELISA method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HeLa cells after 12 hrs by ELISA method
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
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 gamma counting method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
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 gamma counting method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
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 gamma counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 gamma counting method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of beta-arrestin-1 recruitment subunit dissociation incubated for 30 mins by BRET assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 Cheng-Prusoff equation analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 Cheng-Prusoff equation analysis
Measurement: Ki > 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 Cheng-Prusoff equation analysis
Measurement: Ki > 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 Cheng-Prusoff equation analysis
Measurement: Ki > 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 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 = 3000 nM (pChEMBL 5.519999980926514)
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 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 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: 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 = 3100 nM (pChEMBL 5.510000228881836)
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: 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 = 3400 nM (pChEMBL 5.46999979019165)
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 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 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 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 > 100000 nM (pChEMBL 4)
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 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 > 100000 nM (pChEMBL 4)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 = 30900 nM (pChEMBL 4.510000228881836)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 = 1900 nM (pChEMBL 5.71999979019165)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 = 3400 nM (pChEMBL 5.46999979019165)
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: 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 = 2400 nM (pChEMBL 5.619999885559082)
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: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.44, ALogP 1.95, HBA 8, HBD 2, PSA 136.89, QED 0.68
Compound (SMILES): O=C1NCCc2ccc(Cl)cc21
InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 8900000 nM (pChEMBL 2.049999952316284)
Descriptors: MW 181.62, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cl)cc12
InChIKey: XUDITEOFEQOSAK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 5700000 nM (pChEMBL 2.240000009536743)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NCC3)c2cc(OC)c(OC)cc2F)c1
InChIKey: FWNNISODMWKWHU-DLFZDVPBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 682.77, ALogP 5.01, HBA 9, HBD 3, PSA 152.37, QED 0.27
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CN2
InChIKey: YWYZSTJJOZEEKF-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 = 9960 nM (pChEMBL 5)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
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: Binding affinity to B-Raf V600E mutant (unknown origin)
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
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: Binding affinity to B-Raf V600E mutant (unknown origin)
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
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 wild type B-Raf (unknown origin)
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
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 wild type B-Raf (unknown origin)
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccccc1
InChIKey: AFZKLKOFXUIXAC-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.46, ALogP 4.02, HBA 3, HBD 1, PSA 49.41, QED 0.52